# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.866007231175899*${_u_distance} variable latticeconst_converted equal 2.866007231175899*1 lattice bcc ${latticeconst_converted} lattice bcc 2.8660072311759 Lattice spacing in x,y,z = 2.86601 2.86601 2.86601 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00028801 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_237089298463_000-files/b'FeCr_d.eam.alloy' Cr pair_coeff * * eam/fs ./SM_237089298463_000-files/b'FeCr_s.eam.fs' Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23541.3760861316 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*1*${_u_distance}) variable V0_metal equal 23541.3760861316/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23541.3760861316*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23541.3760861316 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8131.8919 -8131.8919 -8202.4715 -8202.4715 273.15 273.15 23541.376 23541.376 3202.3191 3202.3191 1000 -8061.5707 -8061.5707 -8133.8856 -8133.8856 279.86614 279.86614 23595.552 23595.552 -104.12175 -104.12175 Loop time of 32.4203 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.006 hours/ns, 30.845 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.862 | 31.862 | 31.862 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065743 | 0.065743 | 0.065743 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47854 | 0.47854 | 0.47854 | 0.0 | 1.48 Other | | 0.01413 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8061.5707 -8061.5707 -8133.8856 -8133.8856 279.86614 279.86614 23595.552 23595.552 -104.12175 -104.12175 2000 -8058.8999 -8058.8999 -8133.4975 -8133.4975 288.70049 288.70049 23599.899 23599.899 33.768157 33.768157 Loop time of 39.2845 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.912 hours/ns, 25.455 timesteps/s 23.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.755 | 38.755 | 38.755 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14602 | 0.14602 | 0.14602 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27914 | 0.27914 | 0.27914 | 0.0 | 0.71 Other | | 0.1043 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8058.8999 -8058.8999 -8133.4975 -8133.4975 288.70049 288.70049 23599.899 23599.899 33.768157 33.768157 3000 -8063.057 -8063.057 -8125.6477 -8125.6477 242.2327 242.2327 23626.567 23626.567 -2932.0104 -2932.0104 Loop time of 37.9108 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.378 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.446 | 37.446 | 37.446 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13468 | 0.13468 | 0.13468 | 0.0 | 0.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31625 | 0.31625 | 0.31625 | 0.0 | 0.83 Other | | 0.01401 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136783 ave 136783 max 136783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136783 Ave neighs/atom = 68.3915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8063.057 -8063.057 -8125.6477 -8125.6477 242.2327 242.2327 23626.567 23626.567 -2932.0104 -2932.0104 4000 -8059.0998 -8059.0998 -8128.008 -8128.008 266.68185 266.68185 23631.934 23631.934 -3040.0765 -3040.0765 Loop time of 37.7719 on 1 procs for 1000 steps with 2000 atoms Performance: 2.287 ns/day, 10.492 hours/ns, 26.475 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.946 | 36.946 | 36.946 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13494 | 0.13494 | 0.13494 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.50655 | 0.50655 | 0.50655 | 0.0 | 1.34 Other | | 0.1841 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 68.5465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8059.0998 -8059.0998 -8128.008 -8128.008 266.68185 266.68185 23631.934 23631.934 -3040.0765 -3040.0765 5000 -8062.2631 -8062.2631 -8132.6942 -8132.6942 272.57575 272.57575 23609.637 23609.637 -982.6055 -982.6055 Loop time of 36.8287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.346 ns/day, 10.230 hours/ns, 27.153 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.352 | 36.352 | 36.352 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095333 | 0.095333 | 0.095333 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.36711 | 0.36711 | 0.36711 | 0.0 | 1.00 Other | | 0.01373 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137062 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 68.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 265.945922941546, Press = 136.485635544565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8062.2631 -8062.2631 -8132.6942 -8132.6942 272.57575 272.57575 23609.637 23609.637 -982.6055 -982.6055 6000 -8061.0002 -8061.0002 -8128.8976 -8128.8976 262.76981 262.76981 23600.736 23600.736 -62.289215 -62.289215 Loop time of 36.5 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.139 hours/ns, 27.397 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.862 | 35.862 | 35.862 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44604 | 0.44604 | 0.44604 | 0.0 | 1.22 Other | | 0.0739 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136922 ave 136922 max 136922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136922 Ave neighs/atom = 68.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.730267038548, Press = -1.5589030773601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8061.0002 -8061.0002 -8128.8976 -8128.8976 262.76981 262.76981 23600.736 23600.736 -62.289215 -62.289215 7000 -8060.9479 -8060.9479 -8132.9875 -8132.9875 278.8005 278.8005 23596.191 23596.191 458.01794 458.01794 Loop time of 34.4312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.564 hours/ns, 29.043 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.022 | 34.022 | 34.022 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065165 | 0.065165 | 0.065165 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27049 | 0.27049 | 0.27049 | 0.0 | 0.79 Other | | 0.07391 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.488383969346, Press = 1.11648199503353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8060.9479 -8060.9479 -8132.9875 -8132.9875 278.8005 278.8005 23596.191 23596.191 458.01794 458.01794 8000 -8061.9096 -8061.9096 -8133.0565 -8133.0565 275.34581 275.34581 23591.499 23591.499 564.64659 564.64659 Loop time of 35.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.430 ns/day, 9.876 hours/ns, 28.127 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.071 | 35.071 | 35.071 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11552 | 0.11552 | 0.11552 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3222 | 0.3222 | 0.3222 | 0.0 | 0.91 Other | | 0.04395 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136738 ave 136738 max 136738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136738 Ave neighs/atom = 68.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.970308598894, Press = 3.5983898718391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8061.9096 -8061.9096 -8133.0565 -8133.0565 275.34581 275.34581 23591.499 23591.499 564.64659 564.64659 9000 -8059.8728 -8059.8728 -8132.8831 -8132.8831 282.55756 282.55756 23602.543 23602.543 -125.18784 -125.18784 Loop time of 37.974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.548 hours/ns, 26.334 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.575 | 37.575 | 37.575 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03478 | 0.03478 | 0.03478 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28097 | 0.28097 | 0.28097 | 0.0 | 0.74 Other | | 0.08366 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136897 ave 136897 max 136897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136897 Ave neighs/atom = 68.4485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.590546518276, Press = -1.59354381071131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8059.8728 -8059.8728 -8132.8831 -8132.8831 282.55756 282.55756 23602.543 23602.543 -125.18784 -125.18784 10000 -8066.3935 -8066.3935 -8132.4697 -8132.4697 255.72182 255.72182 23585.283 23585.283 1074.6537 1074.6537 Loop time of 37.892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.391 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.375 | 37.375 | 37.375 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22638 | 0.22638 | 0.22638 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.242 | 0.242 | 0.242 | 0.0 | 0.64 Other | | 0.04874 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136819 ave 136819 max 136819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136819 Ave neighs/atom = 68.4095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.727483652531, Press = 3.02835373134854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8066.3935 -8066.3935 -8132.4697 -8132.4697 255.72182 255.72182 23585.283 23585.283 1074.6537 1074.6537 11000 -8059.8212 -8059.8212 -8132.2789 -8132.2789 280.41878 280.41878 23593.883 23593.883 548.37208 548.37208 Loop time of 36.7842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.218 hours/ns, 27.186 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.155 | 36.155 | 36.155 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22512 | 0.22512 | 0.22512 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39061 | 0.39061 | 0.39061 | 0.0 | 1.06 Other | | 0.01375 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136958 ave 136958 max 136958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136958 Ave neighs/atom = 68.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.602020987359, Press = 6.9969997325311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8059.8212 -8059.8212 -8132.2789 -8132.2789 280.41878 280.41878 23593.883 23593.883 548.37208 548.37208 12000 -8060.7093 -8060.7093 -8130.0201 -8130.0201 268.23987 268.23987 23596.505 23596.505 150.97538 150.97538 Loop time of 36.1162 on 1 procs for 1000 steps with 2000 atoms Performance: 2.392 ns/day, 10.032 hours/ns, 27.688 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.613 | 35.613 | 35.613 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33277 | 0.33277 | 0.33277 | 0.0 | 0.92 Other | | 0.0143 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136926 ave 136926 max 136926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136926 Ave neighs/atom = 68.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.61964814459, Press = 9.29157687793604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8060.7093 -8060.7093 -8130.0201 -8130.0201 268.23987 268.23987 23596.505 23596.505 150.97538 150.97538 13000 -8060.963 -8060.963 -8132.0698 -8132.0698 275.19056 275.19056 23624.134 23624.134 -2175.9566 -2175.9566 Loop time of 34.585 on 1 procs for 1000 steps with 2000 atoms Performance: 2.498 ns/day, 9.607 hours/ns, 28.914 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.195 | 34.195 | 34.195 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064835 | 0.064835 | 0.064835 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2517 | 0.2517 | 0.2517 | 0.0 | 0.73 Other | | 0.07369 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137011 ave 137011 max 137011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137011 Ave neighs/atom = 68.5055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.767954157734, Press = 6.02282808703578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8060.963 -8060.963 -8132.0698 -8132.0698 275.19056 275.19056 23624.134 23624.134 -2175.9566 -2175.9566 14000 -8058.3143 -8058.3143 -8129.2451 -8129.2451 274.5095 274.5095 23632.238 23632.238 -2924.8338 -2924.8338 Loop time of 36.1613 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.045 hours/ns, 27.654 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.211 | 35.211 | 35.211 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31534 | 0.31534 | 0.31534 | 0.0 | 0.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50147 | 0.50147 | 0.50147 | 0.0 | 1.39 Other | | 0.1337 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136877 ave 136877 max 136877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136877 Ave neighs/atom = 68.4385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.815899273627, Press = 0.337352529240159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8058.3143 -8058.3143 -8129.2451 -8129.2451 274.5095 274.5095 23632.238 23632.238 -2924.8338 -2924.8338 15000 -8061.8312 -8061.8312 -8130.5944 -8130.5944 266.12059 266.12059 23616.426 23616.426 -1451.5202 -1451.5202 Loop time of 37.4841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.412 hours/ns, 26.678 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.922 | 36.922 | 36.922 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34174 | 0.34174 | 0.34174 | 0.0 | 0.91 Other | | 0.09415 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136788 ave 136788 max 136788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136788 Ave neighs/atom = 68.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.049860919499, Press = -3.52742871537821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8061.8312 -8061.8312 -8130.5944 -8130.5944 266.12059 266.12059 23616.426 23616.426 -1451.5202 -1451.5202 16000 -8060.2984 -8060.2984 -8130.1768 -8130.1768 270.43666 270.43666 23598.259 23598.259 228.86123 228.86123 Loop time of 35.017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.467 ns/day, 9.727 hours/ns, 28.558 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.539 | 34.539 | 34.539 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17413 | 0.17413 | 0.17413 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29061 | 0.29061 | 0.29061 | 0.0 | 0.83 Other | | 0.0132 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 68.4545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.263707925114, Press = -1.70359102695217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8060.2984 -8060.2984 -8130.1768 -8130.1768 270.43666 270.43666 23598.259 23598.259 228.86123 228.86123 17000 -8061.8026 -8061.8026 -8129.8038 -8129.8038 263.17153 263.17153 23588.633 23588.633 816.07057 816.07057 Loop time of 33.5609 on 1 procs for 1000 steps with 2000 atoms Performance: 2.574 ns/day, 9.322 hours/ns, 29.797 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.948 | 32.948 | 32.948 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20699 | 0.20699 | 0.20699 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 1.08 Other | | 0.04457 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136842 ave 136842 max 136842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136842 Ave neighs/atom = 68.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.387239202145, Press = -0.0954565614985151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8061.8026 -8061.8026 -8129.8038 -8129.8038 263.17153 263.17153 23588.633 23588.633 816.07057 816.07057 18000 -8062.6089 -8062.6089 -8131.5898 -8131.5898 266.96327 266.96327 23593.405 23593.405 478.12232 478.12232 Loop time of 30.784 on 1 procs for 1000 steps with 2000 atoms Performance: 2.807 ns/day, 8.551 hours/ns, 32.484 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.421 | 30.421 | 30.421 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057843 | 0.057843 | 0.057843 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29176 | 0.29176 | 0.29176 | 0.0 | 0.95 Other | | 0.01374 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137031 ave 137031 max 137031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137031 Ave neighs/atom = 68.5155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.490452655787, Press = 1.24224506961763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8062.6089 -8062.6089 -8131.5898 -8131.5898 266.96327 266.96327 23593.405 23593.405 478.12232 478.12232 19000 -8059.5627 -8059.5627 -8132.6821 -8132.6821 282.9797 282.9797 23590.112 23590.112 966.73169 966.73169 Loop time of 29.082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.078 hours/ns, 34.386 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.514 | 28.514 | 28.514 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16409 | 0.16409 | 0.16409 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3003 | 0.3003 | 0.3003 | 0.0 | 1.03 Other | | 0.1034 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136905 ave 136905 max 136905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136905 Ave neighs/atom = 68.4525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.42912247678, Press = 2.62410282408151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8059.5627 -8059.5627 -8132.6821 -8132.6821 282.9797 282.9797 23590.112 23590.112 966.73169 966.73169 20000 -8060.5974 -8060.5974 -8130.5135 -8130.5135 270.58228 270.58228 23602.891 23602.891 -237.07207 -237.07207 Loop time of 29.155 on 1 procs for 1000 steps with 2000 atoms Performance: 2.963 ns/day, 8.099 hours/ns, 34.299 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.864 | 28.864 | 28.864 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094952 | 0.094952 | 0.094952 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16215 | 0.16215 | 0.16215 | 0.0 | 0.56 Other | | 0.03365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 68.4735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.316480223702, Press = 5.18174233545164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8060.5974 -8060.5974 -8130.5135 -8130.5135 270.58228 270.58228 23602.891 23602.891 -237.07207 -237.07207 21000 -8061.4888 -8061.4888 -8132.337 -8132.337 274.18986 274.18986 23624.979 23624.979 -2250.8243 -2250.8243 Loop time of 31.1968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.770 ns/day, 8.666 hours/ns, 32.055 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.595 | 30.595 | 30.595 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.50 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.40894 | 0.40894 | 0.40894 | 0.0 | 1.31 Other | | 0.03601 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136910 ave 136910 max 136910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136910 Ave neighs/atom = 68.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.309102649745, Press = 2.69478853769845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8061.4888 -8061.4888 -8132.337 -8132.337 274.18986 274.18986 23624.979 23624.979 -2250.8243 -2250.8243 22000 -8059.5615 -8059.5615 -8128.4116 -8128.4116 266.45695 266.45695 23624.984 23624.984 -2464.1546 -2464.1546 Loop time of 29.012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.978 ns/day, 8.059 hours/ns, 34.469 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.622 | 28.622 | 28.622 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1459 | 0.1459 | 0.1459 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23054 | 0.23054 | 0.23054 | 0.0 | 0.79 Other | | 0.01392 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136817 ave 136817 max 136817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136817 Ave neighs/atom = 68.4085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.294453841178, Press = -0.487757941275777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8059.5615 -8059.5615 -8128.4116 -8128.4116 266.45695 266.45695 23624.984 23624.984 -2464.1546 -2464.1546 23000 -8060.2259 -8060.2259 -8130.1487 -8130.1487 270.60869 270.60869 23613.724 23613.724 -1286.0683 -1286.0683 Loop time of 28.712 on 1 procs for 1000 steps with 2000 atoms Performance: 3.009 ns/day, 7.976 hours/ns, 34.829 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.241 | 28.241 | 28.241 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.178 | 0.178 | 0.178 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27932 | 0.27932 | 0.27932 | 0.0 | 0.97 Other | | 0.01375 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136949 ave 136949 max 136949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136949 Ave neighs/atom = 68.4745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.265736705184, Press = -0.697037263119812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8060.2259 -8060.2259 -8130.1487 -8130.1487 270.60869 270.60869 23613.724 23613.724 -1286.0683 -1286.0683 24000 -8060.9207 -8060.9207 -8133.9709 -8133.9709 282.71189 282.71189 23598.983 23598.983 -16.788486 -16.788486 Loop time of 28.7398 on 1 procs for 1000 steps with 2000 atoms Performance: 3.006 ns/day, 7.983 hours/ns, 34.795 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.226 | 28.226 | 28.226 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23454 | 0.23454 | 0.23454 | 0.0 | 0.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22574 | 0.22574 | 0.22574 | 0.0 | 0.79 Other | | 0.05388 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136876 ave 136876 max 136876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136876 Ave neighs/atom = 68.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.408902766433, Press = -0.172987783976726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8060.9207 -8060.9207 -8133.9709 -8133.9709 282.71189 282.71189 23598.983 23598.983 -16.788486 -16.788486 25000 -8059.1305 -8059.1305 -8128.0593 -8128.0593 266.76171 266.76171 23603.895 23603.895 -348.03881 -348.03881 Loop time of 28.7233 on 1 procs for 1000 steps with 2000 atoms Performance: 3.008 ns/day, 7.979 hours/ns, 34.815 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.313 | 28.313 | 28.313 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083869 | 0.083869 | 0.083869 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27928 | 0.27928 | 0.27928 | 0.0 | 0.97 Other | | 0.04739 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 68.4145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.467722146289, Press = 0.199204048048862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8059.1305 -8059.1305 -8128.0593 -8128.0593 266.76171 266.76171 23603.895 23603.895 -348.03881 -348.03881 26000 -8061.8427 -8061.8427 -8132.2492 -8132.2492 272.48042 272.48042 23596.718 23596.718 285.27641 285.27641 Loop time of 28.3947 on 1 procs for 1000 steps with 2000 atoms Performance: 3.043 ns/day, 7.887 hours/ns, 35.218 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.907 | 27.907 | 27.907 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26003 | 0.26003 | 0.26003 | 0.0 | 0.92 Other | | 0.08338 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136896 ave 136896 max 136896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136896 Ave neighs/atom = 68.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449262623391, Press = 0.373368661632437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8061.8427 -8061.8427 -8132.2492 -8132.2492 272.48042 272.48042 23596.718 23596.718 285.27641 285.27641 27000 -8061.2563 -8061.2563 -8127.5889 -8127.5889 256.71422 256.71422 23604.769 23604.769 -646.54138 -646.54138 Loop time of 26.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.477 hours/ns, 37.149 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.361 | 26.361 | 26.361 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3501 | 0.3501 | 0.3501 | 0.0 | 1.30 Other | | 0.09361 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136839 ave 136839 max 136839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136839 Ave neighs/atom = 68.4195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.429200114009, Press = 0.058266429946193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8061.2563 -8061.2563 -8127.5889 -8127.5889 256.71422 256.71422 23604.769 23604.769 -646.54138 -646.54138 28000 -8058.5969 -8058.5969 -8128.4436 -8128.4436 270.31395 270.31395 23594.86 23594.86 589.54691 589.54691 Loop time of 27.1336 on 1 procs for 1000 steps with 2000 atoms Performance: 3.184 ns/day, 7.537 hours/ns, 36.855 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.554 | 26.554 | 26.554 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075015 | 0.075015 | 0.075015 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4704 | 0.4704 | 0.4704 | 0.0 | 1.73 Other | | 0.0337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 68.4605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.436772713132, Press = -0.18186844496337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8058.5969 -8058.5969 -8128.4436 -8128.4436 270.31395 270.31395 23594.86 23594.86 589.54691 589.54691 29000 -8062.0403 -8062.0403 -8129.177 -8129.177 259.82588 259.82588 23595.281 23595.281 323.57182 323.57182 Loop time of 27.1279 on 1 procs for 1000 steps with 2000 atoms Performance: 3.185 ns/day, 7.536 hours/ns, 36.862 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.82 | 26.82 | 26.82 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18995 | 0.18995 | 0.18995 | 0.0 | 0.70 Other | | 0.01337 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136964 ave 136964 max 136964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136964 Ave neighs/atom = 68.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.443800598721, Press = 0.101461633809701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8062.0403 -8062.0403 -8129.177 -8129.177 259.82588 259.82588 23595.281 23595.281 323.57182 323.57182 30000 -8058.378 -8058.378 -8127.5128 -8127.5128 267.5589 267.5589 23598.683 23598.683 226.13258 226.13258 Loop time of 29.7909 on 1 procs for 1000 steps with 2000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.567 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.18 | 29.18 | 29.18 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19527 | 0.19527 | 0.19527 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3721 | 0.3721 | 0.3721 | 0.0 | 1.25 Other | | 0.04351 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 68.4735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.444546719692, Press = 0.775432977889354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8058.378 -8058.378 -8127.5128 -8127.5128 267.5589 267.5589 23598.683 23598.683 226.13258 226.13258 31000 -8061.0983 -8061.0983 -8126.0598 -8126.0598 251.40788 251.40788 23608.5 23608.5 -846.42646 -846.42646 Loop time of 29.2784 on 1 procs for 1000 steps with 2000 atoms Performance: 2.951 ns/day, 8.133 hours/ns, 34.155 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.85 | 28.85 | 28.85 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13772 | 0.13772 | 0.13772 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20471 | 0.20471 | 0.20471 | 0.0 | 0.70 Other | | 0.08569 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137021 ave 137021 max 137021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137021 Ave neighs/atom = 68.5105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.524947128782, Press = 0.682387863296454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8061.0983 -8061.0983 -8126.0598 -8126.0598 251.40788 251.40788 23608.5 23608.5 -846.42646 -846.42646 32000 -8058.8178 -8058.8178 -8129.4629 -8129.4629 273.40396 273.40396 23627.472 23627.472 -2498.2865 -2498.2865 Loop time of 29.3407 on 1 procs for 1000 steps with 2000 atoms Performance: 2.945 ns/day, 8.150 hours/ns, 34.082 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.791 | 28.791 | 28.791 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1441 | 0.1441 | 0.1441 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37186 | 0.37186 | 0.37186 | 0.0 | 1.27 Other | | 0.03333 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 68.5165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.514064191519, Press = 0.0851789003824615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8058.8178 -8058.8178 -8129.4629 -8129.4629 273.40396 273.40396 23627.472 23627.472 -2498.2865 -2498.2865 33000 -8061.3087 -8061.3087 -8131.1538 -8131.1538 270.30785 270.30785 23629.72 23629.72 -2736.3386 -2736.3386 Loop time of 28.2074 on 1 procs for 1000 steps with 2000 atoms Performance: 3.063 ns/day, 7.835 hours/ns, 35.452 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.899 | 27.899 | 27.899 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074559 | 0.074559 | 0.074559 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20043 | 0.20043 | 0.20043 | 0.0 | 0.71 Other | | 0.03388 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136832 ave 136832 max 136832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136832 Ave neighs/atom = 68.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.540408214099, Press = -2.20178143809066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8061.3087 -8061.3087 -8131.1538 -8131.1538 270.30785 270.30785 23629.72 23629.72 -2736.3386 -2736.3386 34000 -8055.2481 -8055.2481 -8128.8626 -8128.8626 284.89568 284.89568 23607.836 23607.836 -526.37009 -526.37009 Loop time of 27.3419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.160 ns/day, 7.595 hours/ns, 36.574 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.026 | 27.026 | 27.026 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073723 | 0.073723 | 0.073723 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20933 | 0.20933 | 0.20933 | 0.0 | 0.77 Other | | 0.03307 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136825 ave 136825 max 136825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136825 Ave neighs/atom = 68.4125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.582972487865, Press = -2.48747434049493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8055.2481 -8055.2481 -8128.8626 -8128.8626 284.89568 284.89568 23607.836 23607.836 -526.37009 -526.37009 35000 -8061.3414 -8061.3414 -8131.0895 -8131.0895 269.93257 269.93257 23588.579 23588.579 926.31978 926.31978 Loop time of 32.3742 on 1 procs for 1000 steps with 2000 atoms Performance: 2.669 ns/day, 8.993 hours/ns, 30.889 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.923 | 31.923 | 31.923 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08505 | 0.08505 | 0.08505 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29192 | 0.29192 | 0.29192 | 0.0 | 0.90 Other | | 0.07385 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136901 ave 136901 max 136901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136901 Ave neighs/atom = 68.4505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.629873473605, Press = -0.885290611179791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8061.3414 -8061.3414 -8131.0895 -8131.0895 269.93257 269.93257 23588.579 23588.579 926.31978 926.31978 36000 -8057.8913 -8057.8913 -8127.6471 -8127.6471 269.96216 269.96216 23590.914 23590.914 946.72347 946.72347 Loop time of 32.7204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.641 ns/day, 9.089 hours/ns, 30.562 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.168 | 32.168 | 32.168 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17575 | 0.17575 | 0.17575 | 0.0 | 0.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34249 | 0.34249 | 0.34249 | 0.0 | 1.05 Other | | 0.03451 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136954 ave 136954 max 136954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136954 Ave neighs/atom = 68.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.676878753082, Press = 0.229177821667403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8057.8913 -8057.8913 -8127.6471 -8127.6471 269.96216 269.96216 23590.914 23590.914 946.72347 946.72347 37000 -8061.1622 -8061.1622 -8131.5288 -8131.5288 272.32623 272.32623 23590.495 23590.495 778.62941 778.62941 Loop time of 31.8627 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.851 hours/ns, 31.385 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.356 | 31.356 | 31.356 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098672 | 0.098672 | 0.098672 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37425 | 0.37425 | 0.37425 | 0.0 | 1.17 Other | | 0.03411 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136985 ave 136985 max 136985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136985 Ave neighs/atom = 68.4925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.695195392044, Press = 0.438375696798102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8061.1622 -8061.1622 -8131.5288 -8131.5288 272.32623 272.32623 23590.495 23590.495 778.62941 778.62941 38000 -8058.1152 -8058.1152 -8130.5031 -8130.5031 280.14853 280.14853 23597.438 23597.438 43.428062 43.428062 Loop time of 30.1122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.869 ns/day, 8.365 hours/ns, 33.209 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.681 | 29.681 | 29.681 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17512 | 0.17512 | 0.17512 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22197 | 0.22197 | 0.22197 | 0.0 | 0.74 Other | | 0.03378 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136974 ave 136974 max 136974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136974 Ave neighs/atom = 68.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.756320778073, Press = 1.21735741764944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8058.1152 -8058.1152 -8130.5031 -8130.5031 280.14853 280.14853 23597.438 23597.438 43.428062 43.428062 39000 -8061.3659 -8061.3659 -8132.7191 -8132.7191 276.14417 276.14417 23619.996 23619.996 -1828.8767 -1828.8767 Loop time of 30.8149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.804 ns/day, 8.560 hours/ns, 32.452 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.166 | 30.166 | 30.166 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29438 | 0.29438 | 0.29438 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.65 Other | | 0.1535 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137021 ave 137021 max 137021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137021 Ave neighs/atom = 68.5105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.771415481267, Press = 1.52454060770336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8061.3659 -8061.3659 -8132.7191 -8132.7191 276.14417 276.14417 23619.996 23619.996 -1828.8767 -1828.8767 40000 -8059.4915 -8059.4915 -8129.9186 -8129.9186 272.56043 272.56043 23634.346 23634.346 -3224.983 -3224.983 Loop time of 30.204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.861 ns/day, 8.390 hours/ns, 33.108 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.505 | 29.505 | 29.505 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18493 | 0.18493 | 0.18493 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44091 | 0.44091 | 0.44091 | 0.0 | 1.46 Other | | 0.07341 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136798 ave 136798 max 136798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136798 Ave neighs/atom = 68.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.781787664389, Press = 0.139943486428634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8059.4915 -8059.4915 -8129.9186 -8129.9186 272.56043 272.56043 23634.346 23634.346 -3224.983 -3224.983 41000 -8060.9619 -8060.9619 -8131.7439 -8131.7439 273.93363 273.93363 23624.048 23624.048 -2371.7515 -2371.7515 Loop time of 29.6414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.915 ns/day, 8.234 hours/ns, 33.737 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.932 | 28.932 | 28.932 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19453 | 0.19453 | 0.19453 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.47141 | 0.47141 | 0.47141 | 0.0 | 1.59 Other | | 0.04347 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 68.4705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.778181588502, Press = -1.19488726721675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8060.9619 -8060.9619 -8131.7439 -8131.7439 273.93363 273.93363 23624.048 23624.048 -2371.7515 -2371.7515 42000 -8060.0462 -8060.0462 -8131.1193 -8131.1193 275.06042 275.06042 23600.473 23600.473 -261.57927 -261.57927 Loop time of 28.5085 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.919 hours/ns, 35.077 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.89 | 27.89 | 27.89 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18425 | 0.18425 | 0.18425 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33076 | 0.33076 | 0.33076 | 0.0 | 1.16 Other | | 0.1033 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136854 ave 136854 max 136854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136854 Ave neighs/atom = 68.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.754117477576, Press = -1.26510830131344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8060.0462 -8060.0462 -8131.1193 -8131.1193 275.06042 275.06042 23600.473 23600.473 -261.57927 -261.57927 43000 -8059.9488 -8059.9488 -8128.5226 -8128.5226 265.38777 265.38777 23595.684 23595.684 194.31238 194.31238 Loop time of 28.0159 on 1 procs for 1000 steps with 2000 atoms Performance: 3.084 ns/day, 7.782 hours/ns, 35.694 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.59 | 27.59 | 27.59 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094943 | 0.094943 | 0.094943 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27587 | 0.27587 | 0.27587 | 0.0 | 0.98 Other | | 0.05481 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.755147257093, Press = -0.578757703350191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8059.9488 -8059.9488 -8128.5226 -8128.5226 265.38777 265.38777 23595.684 23595.684 194.31238 194.31238 44000 -8063.5391 -8063.5391 -8132.9173 -8132.9173 268.50096 268.50096 23590.281 23590.281 749.52742 749.52742 Loop time of 27.6323 on 1 procs for 1000 steps with 2000 atoms Performance: 3.127 ns/day, 7.676 hours/ns, 36.190 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.352 | 27.352 | 27.352 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055353 | 0.055353 | 0.055353 | 0.0 | 0.20 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.62 Other | | 0.05414 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.719496101239, Press = -0.141286789301496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8063.5391 -8063.5391 -8132.9173 -8132.9173 268.50096 268.50096 23590.281 23590.281 749.52742 749.52742 45000 -8060.1961 -8060.1961 -8130.6449 -8130.6449 272.6443 272.6443 23596.612 23596.612 204.06496 204.06496 Loop time of 26.5859 on 1 procs for 1000 steps with 2000 atoms Performance: 3.250 ns/day, 7.385 hours/ns, 37.614 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.257 | 26.257 | 26.257 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054431 | 0.054431 | 0.054431 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24087 | 0.24087 | 0.24087 | 0.0 | 0.91 Other | | 0.03353 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.639825893096, Press = 0.175758062293672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8060.1961 -8060.1961 -8130.6449 -8130.6449 272.6443 272.6443 23596.612 23596.612 204.06496 204.06496 46000 -8063.4107 -8063.4107 -8132.0233 -8132.0233 265.53786 265.53786 23597.197 23597.197 38.371259 38.371259 Loop time of 25.013 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.979 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.533 | 24.533 | 24.533 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095814 | 0.095814 | 0.095814 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29076 | 0.29076 | 0.29076 | 0.0 | 1.16 Other | | 0.09381 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.603986871717, Press = 0.66683906102638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8063.4107 -8063.4107 -8132.0233 -8132.0233 265.53786 265.53786 23597.197 23597.197 38.371259 38.371259 47000 -8060.2222 -8060.2222 -8132.7713 -8132.7713 280.77256 280.77256 23621.143 23621.143 -1999.6972 -1999.6972 Loop time of 25.6108 on 1 procs for 1000 steps with 2000 atoms Performance: 3.374 ns/day, 7.114 hours/ns, 39.046 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.272 | 25.272 | 25.272 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054243 | 0.054243 | 0.054243 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25128 | 0.25128 | 0.25128 | 0.0 | 0.98 Other | | 0.03358 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136918 ave 136918 max 136918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136918 Ave neighs/atom = 68.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.580211149046, Press = 0.748819962143483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8060.2222 -8060.2222 -8132.7713 -8132.7713 280.77256 280.77256 23621.143 23621.143 -1999.6972 -1999.6972 48000 -8062.0118 -8062.0118 -8132.6568 -8132.6568 273.40363 273.40363 23633.998 23633.998 -3143.4927 -3143.4927 Loop time of 23.5237 on 1 procs for 1000 steps with 2000 atoms Performance: 3.673 ns/day, 6.534 hours/ns, 42.510 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.164 | 23.164 | 23.164 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054744 | 0.054744 | 0.054744 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25094 | 0.25094 | 0.25094 | 0.0 | 1.07 Other | | 0.05399 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136884 ave 136884 max 136884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136884 Ave neighs/atom = 68.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.571268050041, Press = -0.139681179437718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8062.0118 -8062.0118 -8132.6568 -8132.6568 273.40363 273.40363 23633.998 23633.998 -3143.4927 -3143.4927 49000 -8059.6048 -8059.6048 -8132.2251 -8132.2251 281.04811 281.04811 23623.266 23623.266 -2177.2361 -2177.2361 Loop time of 21.9118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.638 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.593 | 21.593 | 21.593 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09416 | 0.09416 | 0.09416 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17116 | 0.17116 | 0.17116 | 0.0 | 0.78 Other | | 0.05343 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136728 ave 136728 max 136728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136728 Ave neighs/atom = 68.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.557886431845, Press = -1.19719501436457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8059.6048 -8059.6048 -8132.2251 -8132.2251 281.04811 281.04811 23623.266 23623.266 -2177.2361 -2177.2361 50000 -8061.0707 -8061.0707 -8131.4145 -8131.4145 272.23778 272.23778 23602.961 23602.961 -332.51108 -332.51108 Loop time of 23.1341 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.426 hours/ns, 43.226 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.815 | 22.815 | 22.815 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034564 | 0.034564 | 0.034564 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.231 | 0.231 | 0.231 | 0.0 | 1.00 Other | | 0.05367 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136805 ave 136805 max 136805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136805 Ave neighs/atom = 68.4025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.493258920824, Press = -0.847304048941751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8061.0707 -8061.0707 -8131.4145 -8131.4145 272.23778 272.23778 23602.961 23602.961 -332.51108 -332.51108 51000 -8062.5333 -8062.5333 -8131.8536 -8131.8536 268.27672 268.27672 23597.51 23597.51 -0.41940145 -0.41940145 Loop time of 23.1087 on 1 procs for 1000 steps with 2000 atoms Performance: 3.739 ns/day, 6.419 hours/ns, 43.274 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.868 | 22.868 | 22.868 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035453 | 0.035453 | 0.035453 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19092 | 0.19092 | 0.19092 | 0.0 | 0.83 Other | | 0.01413 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 68.4425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.479019884903, Press = -0.61702111687198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8062.5333 -8062.5333 -8131.8536 -8131.8536 268.27672 268.27672 23597.51 23597.51 -0.41940145 -0.41940145 52000 -8058.5557 -8058.5557 -8130.0854 -8130.0854 276.82734 276.82734 23595.154 23595.154 385.82123 385.82123 Loop time of 22.1283 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.147 hours/ns, 45.191 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.785 | 21.785 | 21.785 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054974 | 0.054974 | 0.054974 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27421 | 0.27421 | 0.27421 | 0.0 | 1.24 Other | | 0.0138 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 68.4405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.481603220713, Press = -0.237994117547102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8058.5557 -8058.5557 -8130.0854 -8130.0854 276.82734 276.82734 23595.154 23595.154 385.82123 385.82123 53000 -8061.3506 -8061.3506 -8132.9106 -8132.9106 276.9446 276.9446 23592.801 23592.801 521.31261 521.31261 Loop time of 20.946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.742 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.546 | 20.546 | 20.546 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17505 | 0.17505 | 0.17505 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1914 | 0.1914 | 0.1914 | 0.0 | 0.91 Other | | 0.03358 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136976 ave 136976 max 136976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136976 Ave neighs/atom = 68.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.503412518347, Press = -0.046229417431545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8061.3506 -8061.3506 -8132.9106 -8132.9106 276.9446 276.9446 23592.801 23592.801 521.31261 521.31261 54000 -8060.0486 -8060.0486 -8132.4285 -8132.4285 280.11774 280.11774 23597.134 23597.134 239.86162 239.86162 Loop time of 20.4445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.913 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.031 | 20.031 | 20.031 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034445 | 0.034445 | 0.034445 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34825 | 0.34825 | 0.34825 | 0.0 | 1.70 Other | | 0.03126 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136868 ave 136868 max 136868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136868 Ave neighs/atom = 68.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.49486102686, Press = 0.257499715326552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8060.0486 -8060.0486 -8132.4285 -8132.4285 280.11774 280.11774 23597.134 23597.134 239.86162 239.86162 55000 -8062.075 -8062.075 -8133.1763 -8133.1763 275.1694 275.1694 23610.047 23610.047 -1003.0759 -1003.0759 Loop time of 19.9633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.328 ns/day, 5.545 hours/ns, 50.092 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.695 | 19.695 | 19.695 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03406 | 0.03406 | 0.03406 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22102 | 0.22102 | 0.22102 | 0.0 | 1.11 Other | | 0.0134 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136888 ave 136888 max 136888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136888 Ave neighs/atom = 68.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.493924897484, Press = -0.00580404505006789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8062.075 -8062.075 -8133.1763 -8133.1763 275.1694 275.1694 23610.047 23610.047 -1003.0759 -1003.0759 56000 -8058.6003 -8058.6003 -8131.9661 -8131.9661 283.93294 283.93294 23622.877 23622.877 -2068.5082 -2068.5082 Loop time of 19.2381 on 1 procs for 1000 steps with 2000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.980 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.92 | 18.92 | 18.92 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.78 Other | | 0.03341 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136837 ave 136837 max 136837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136837 Ave neighs/atom = 68.4185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.464862079756, Press = -0.51502274553231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8058.6003 -8058.6003 -8131.9661 -8131.9661 283.93294 283.93294 23622.877 23622.877 -2068.5082 -2068.5082 57000 -8063.2135 -8063.2135 -8132.8076 -8132.8076 269.33634 269.33634 23620.159 23620.159 -1916.5655 -1916.5655 Loop time of 19.8941 on 1 procs for 1000 steps with 2000 atoms Performance: 4.343 ns/day, 5.526 hours/ns, 50.266 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.514 | 19.514 | 19.514 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13509 | 0.13509 | 0.13509 | 0.0 | 0.68 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.21143 | 0.21143 | 0.21143 | 0.0 | 1.06 Other | | 0.03345 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136838 ave 136838 max 136838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136838 Ave neighs/atom = 68.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.445647789544, Press = -1.35429592221579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8063.2135 -8063.2135 -8132.8076 -8132.8076 269.33634 269.33634 23620.159 23620.159 -1916.5655 -1916.5655 58000 -8060.1753 -8060.1753 -8129.1179 -8129.1179 266.815 266.815 23595.017 23595.017 469.5549 469.5549 Loop time of 20.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.991 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.031 | 20.031 | 20.031 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074461 | 0.074461 | 0.074461 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27265 | 0.27265 | 0.27265 | 0.0 | 1.34 Other | | 0.03382 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136837 ave 136837 max 136837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136837 Ave neighs/atom = 68.4185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.439337998699, Press = -1.53827485375018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8060.1753 -8060.1753 -8129.1179 -8129.1179 266.815 266.815 23595.017 23595.017 469.5549 469.5549 59000 -8062.4033 -8062.4033 -8131.6339 -8131.6339 267.92935 267.92935 23576.98 23576.98 2019.5804 2019.5804 Loop time of 20.0824 on 1 procs for 1000 steps with 2000 atoms Performance: 4.302 ns/day, 5.578 hours/ns, 49.795 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.699 | 19.699 | 19.699 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13756 | 0.13756 | 0.13756 | 0.0 | 0.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19209 | 0.19209 | 0.19209 | 0.0 | 0.96 Other | | 0.05396 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136982 ave 136982 max 136982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136982 Ave neighs/atom = 68.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.452151532547, Press = -0.865687860090553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8062.4033 -8062.4033 -8131.6339 -8131.6339 267.92935 267.92935 23576.98 23576.98 2019.5804 2019.5804 60000 -8060.465 -8060.465 -8131.3848 -8131.3848 274.46685 274.46685 23573.298 23573.298 2461.1247 2461.1247 Loop time of 19.5428 on 1 procs for 1000 steps with 2000 atoms Performance: 4.421 ns/day, 5.429 hours/ns, 51.170 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.35 | 19.35 | 19.35 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075865 | 0.075865 | 0.075865 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092786 | 0.092786 | 0.092786 | 0.0 | 0.47 Other | | 0.02392 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136965 ave 136965 max 136965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136965 Ave neighs/atom = 68.4825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.451936223942, Press = 0.037142552136535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8060.465 -8060.465 -8131.3848 -8131.3848 274.46685 274.46685 23573.298 23573.298 2461.1247 2461.1247 61000 -8063.0138 -8063.0138 -8131.2261 -8131.2261 263.98887 263.98887 23582.959 23582.959 1321.1659 1321.1659 Loop time of 19.5658 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.110 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.092 | 19.092 | 19.092 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30381 | 0.30381 | 0.30381 | 0.0 | 1.55 Other | | 0.05431 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136912 ave 136912 max 136912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136912 Ave neighs/atom = 68.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.450795922293, Press = 0.539987506727804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8063.0138 -8063.0138 -8131.2261 -8131.2261 263.98887 263.98887 23582.959 23582.959 1321.1659 1321.1659 62000 -8061.2804 -8061.2804 -8132.6779 -8132.6779 276.31541 276.31541 23603.581 23603.581 -408.55424 -408.55424 Loop time of 19.428 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.472 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076589 | 0.076589 | 0.076589 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.61 Other | | 0.01416 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 68.4635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.427045195458, Press = 2.00101065881338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8061.2804 -8061.2804 -8132.6779 -8132.6779 276.31541 276.31541 23603.581 23603.581 -408.55424 -408.55424 63000 -8062.7171 -8062.7171 -8132.3285 -8132.3285 269.40343 269.40343 23629.802 23629.802 -2890.4564 -2890.4564 Loop time of 24.3117 on 1 procs for 1000 steps with 2000 atoms Performance: 3.554 ns/day, 6.753 hours/ns, 41.133 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.918 | 23.918 | 23.918 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11872 | 0.11872 | 0.11872 | 0.0 | 0.49 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.19802 | 0.19802 | 0.19802 | 0.0 | 0.81 Other | | 0.07663 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136849 ave 136849 max 136849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136849 Ave neighs/atom = 68.4245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.414426037171, Press = 0.76135832672285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8062.7171 -8062.7171 -8132.3285 -8132.3285 269.40343 269.40343 23629.802 23629.802 -2890.4564 -2890.4564 64000 -8058.2378 -8058.2378 -8131.6637 -8131.6637 284.16593 284.16593 23621.482 23621.482 -1883.8233 -1883.8233 Loop time of 23.4358 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.510 hours/ns, 42.670 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.968 | 22.968 | 22.968 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3146 | 0.3146 | 0.3146 | 0.0 | 1.34 Other | | 0.03512 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136787 ave 136787 max 136787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136787 Ave neighs/atom = 68.3935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.427182713796, Press = -0.224382442525345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8058.2378 -8058.2378 -8131.6637 -8131.6637 284.16593 284.16593 23621.482 23621.482 -1883.8233 -1883.8233 65000 -8063.4189 -8063.4189 -8133.1976 -8133.1976 270.05098 270.05098 23610.27 23610.27 -1062.3451 -1062.3451 Loop time of 23.0828 on 1 procs for 1000 steps with 2000 atoms Performance: 3.743 ns/day, 6.412 hours/ns, 43.322 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.748 | 22.748 | 22.748 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11713 | 0.11713 | 0.11713 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20309 | 0.20309 | 0.20309 | 0.0 | 0.88 Other | | 0.01446 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136870 ave 136870 max 136870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136870 Ave neighs/atom = 68.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.412768371147, Press = -0.626995189927104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8063.4189 -8063.4189 -8133.1976 -8133.1976 270.05098 270.05098 23610.27 23610.27 -1062.3451 -1062.3451 66000 -8058.9325 -8058.9325 -8131.8166 -8131.8166 282.06922 282.06922 23597.521 23597.521 231.45635 231.45635 Loop time of 23.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 3.679 ns/day, 6.524 hours/ns, 42.577 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.198 | 23.198 | 23.198 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03733 | 0.03733 | 0.03733 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21663 | 0.21663 | 0.21663 | 0.0 | 0.92 Other | | 0.03469 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136848 ave 136848 max 136848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136848 Ave neighs/atom = 68.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.402095756448, Press = -0.6654223236685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8058.9325 -8058.9325 -8131.8166 -8131.8166 282.06922 282.06922 23597.521 23597.521 231.45635 231.45635 67000 -8061.8951 -8061.8951 -8128.7917 -8128.7917 258.89679 258.89679 23576.094 23576.094 1942.4486 1942.4486 Loop time of 21.8239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.821 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.439 | 21.439 | 21.439 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25349 | 0.25349 | 0.25349 | 0.0 | 1.16 Other | | 0.01414 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136902 ave 136902 max 136902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136902 Ave neighs/atom = 68.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.409041275657, Press = -0.800240883121238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8061.8951 -8061.8951 -8128.7917 -8128.7917 258.89679 258.89679 23576.094 23576.094 1942.4486 1942.4486 68000 -8058.6259 -8058.6259 -8130.6366 -8130.6366 278.68851 278.68851 23547.738 23547.738 4728.5516 4728.5516 Loop time of 22.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.838 ns/day, 6.253 hours/ns, 44.421 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.14 | 22.14 | 22.14 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.53 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.23614 | 0.23614 | 0.23614 | 0.0 | 1.05 Other | | 0.0171 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 68.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.446859143965, Press = 0.196998265940336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8058.6259 -8058.6259 -8130.6366 -8130.6366 278.68851 278.68851 23547.738 23547.738 4728.5516 4728.5516 69000 -8060.8064 -8060.8064 -8129.3764 -8129.3764 265.37328 265.37328 23576.986 23576.986 2020.6277 2020.6277 Loop time of 22.0146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.925 ns/day, 6.115 hours/ns, 45.424 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.62 | 21.62 | 21.62 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13653 | 0.13653 | 0.13653 | 0.0 | 0.62 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 1.10 Other | | 0.01459 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137069 ave 137069 max 137069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137069 Ave neighs/atom = 68.5345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.442543255983, Press = 0.727073827713769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8060.8064 -8060.8064 -8129.3764 -8129.3764 265.37328 265.37328 23576.986 23576.986 2020.6277 2020.6277 70000 -8065.1612 -8065.1612 -8134.4755 -8134.4755 268.25335 268.25335 23599.472 23599.472 -220.54245 -220.54245 Loop time of 20.9831 on 1 procs for 1000 steps with 2000 atoms Performance: 4.118 ns/day, 5.829 hours/ns, 47.657 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.678 | 20.678 | 20.678 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.77 Other | | 0.01447 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 68.5075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.437353042114, Press = 0.651622134424567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8065.1612 -8065.1612 -8134.4755 -8134.4755 268.25335 268.25335 23599.472 23599.472 -220.54245 -220.54245 71000 -8060.5216 -8060.5216 -8132.1385 -8132.1385 277.1649 277.1649 23617.779 23617.779 -1682.9922 -1682.9922 Loop time of 21.187 on 1 procs for 1000 steps with 2000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.199 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.903 | 20.903 | 20.903 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056855 | 0.056855 | 0.056855 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17318 | 0.17318 | 0.17318 | 0.0 | 0.82 Other | | 0.05442 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136863 ave 136863 max 136863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136863 Ave neighs/atom = 68.4315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.395358962481, Press = 0.239983422937651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8060.5216 -8060.5216 -8132.1385 -8132.1385 277.1649 277.1649 23617.779 23617.779 -1682.9922 -1682.9922 72000 -8061.8381 -8061.8381 -8130.1842 -8130.1842 264.50673 264.50673 23629.971 23629.971 -2950.9439 -2950.9439 Loop time of 20.1189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.704 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.776 | 19.776 | 19.776 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.58 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17167 | 0.17167 | 0.17167 | 0.0 | 0.85 Other | | 0.05428 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136842 ave 136842 max 136842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136842 Ave neighs/atom = 68.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.382034002797, Press = -0.223287468307937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8061.8381 -8061.8381 -8130.1842 -8130.1842 264.50673 264.50673 23629.971 23629.971 -2950.9439 -2950.9439 73000 -8058.7375 -8058.7375 -8129.1955 -8129.1955 272.67978 272.67978 23617.618 23617.618 -1685.6677 -1685.6677 Loop time of 19.8333 on 1 procs for 1000 steps with 2000 atoms Performance: 4.356 ns/day, 5.509 hours/ns, 50.420 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.357 | 19.357 | 19.357 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33333 | 0.33333 | 0.33333 | 0.0 | 1.68 Other | | 0.03355 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 68.4545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.391711612682, Press = -0.873465820123105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8058.7375 -8058.7375 -8129.1955 -8129.1955 272.67978 272.67978 23617.618 23617.618 -1685.6677 -1685.6677 74000 -8063.3073 -8063.3073 -8131.1329 -8131.1329 262.49205 262.49205 23597.705 23597.705 -105.63992 -105.63992 Loop time of 18.918 on 1 procs for 1000 steps with 2000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.860 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.655 | 18.655 | 18.655 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097183 | 0.097183 | 0.097183 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.11182 | 0.11182 | 0.11182 | 0.0 | 0.59 Other | | 0.05428 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136960 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 68.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.417122715759, Press = -0.914871006611657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8063.3073 -8063.3073 -8131.1329 -8131.1329 262.49205 262.49205 23597.705 23597.705 -105.63992 -105.63992 75000 -8060.3237 -8060.3237 -8132.7513 -8132.7513 280.30252 280.30252 23567.7 23567.7 2970.5039 2970.5039 Loop time of 19.6164 on 1 procs for 1000 steps with 2000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.978 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.363 | 19.363 | 19.363 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075568 | 0.075568 | 0.075568 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 0.73 Other | | 0.03428 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404098738292, Press = -0.8224478608888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8060.3237 -8060.3237 -8132.7513 -8132.7513 280.30252 280.30252 23567.7 23567.7 2970.5039 2970.5039 76000 -8061.1712 -8061.1712 -8131.5729 -8131.5729 272.46208 272.46208 23565.632 23565.632 2980.7539 2980.7539 Loop time of 19.3708 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.624 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.975 | 18.975 | 18.975 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 0.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23342 | 0.23342 | 0.23342 | 0.0 | 1.20 Other | | 0.03532 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 68.4905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.364944211014, Press = 0.133033101272127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8061.1712 -8061.1712 -8131.5729 -8131.5729 272.46208 272.46208 23565.632 23565.632 2980.7539 2980.7539 77000 -8059.6732 -8059.6732 -8130.6162 -8130.6162 274.55659 274.55659 23588.006 23588.006 973.71879 973.71879 Loop time of 19.5599 on 1 procs for 1000 steps with 2000 atoms Performance: 4.417 ns/day, 5.433 hours/ns, 51.125 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081101 | 0.081101 | 0.081101 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22487 | 0.22487 | 0.22487 | 0.0 | 1.15 Other | | 0.01502 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136966 ave 136966 max 136966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136966 Ave neighs/atom = 68.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.341496600215, Press = 0.289365696869609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8059.6732 -8059.6732 -8130.6162 -8130.6162 274.55659 274.55659 23588.006 23588.006 973.71879 973.71879 78000 -8057.7776 -8057.7776 -8129.4876 -8129.4876 277.52512 277.52512 23603.54 23603.54 -306.77857 -306.77857 Loop time of 18.7121 on 1 procs for 1000 steps with 2000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.441 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.355 | 18.355 | 18.355 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077056 | 0.077056 | 0.077056 | 0.0 | 0.41 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.26497 | 0.26497 | 0.26497 | 0.0 | 1.42 Other | | 0.01491 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 68.4935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.331725282508, Press = 0.201174262122059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8057.7776 -8057.7776 -8129.4876 -8129.4876 277.52512 277.52512 23603.54 23603.54 -306.77857 -306.77857 79000 -8062.1059 -8062.1059 -8133.6759 -8133.6759 276.98304 276.98304 23610.937 23610.937 -1170.3698 -1170.3698 Loop time of 18.3017 on 1 procs for 1000 steps with 2000 atoms Performance: 4.721 ns/day, 5.084 hours/ns, 54.640 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046501 | 0.046501 | 0.046501 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19353 | 0.19353 | 0.19353 | 0.0 | 1.06 Other | | 0.01469 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 68.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.353241238354, Press = 0.00849901424781696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8062.1059 -8062.1059 -8133.6759 -8133.6759 276.98304 276.98304 23610.937 23610.937 -1170.3698 -1170.3698 80000 -8058.85 -8058.85 -8128.206 -8128.206 268.41462 268.41462 23626.473 23626.473 -2462.892 -2462.892 Loop time of 18.0707 on 1 procs for 1000 steps with 2000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.338 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.784 | 17.784 | 17.784 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056155 | 0.056155 | 0.056155 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19648 | 0.19648 | 0.19648 | 0.0 | 1.09 Other | | 0.03454 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 68.4425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.362044620304, Press = -0.481727706937131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8058.85 -8058.85 -8128.206 -8128.206 268.41462 268.41462 23626.473 23626.473 -2462.892 -2462.892 81000 -8060.6271 -8060.6271 -8131.2525 -8131.2525 273.32757 273.32757 23613.087 23613.087 -1164.9561 -1164.9561 Loop time of 18.2383 on 1 procs for 1000 steps with 2000 atoms Performance: 4.737 ns/day, 5.066 hours/ns, 54.830 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.806 | 17.806 | 17.806 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095535 | 0.095535 | 0.095535 | 0.0 | 0.52 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26263 | 0.26263 | 0.26263 | 0.0 | 1.44 Other | | 0.07444 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136857 ave 136857 max 136857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136857 Ave neighs/atom = 68.4285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369266922376, Press = -1.27364846977455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8060.6271 -8060.6271 -8131.2525 -8131.2525 273.32757 273.32757 23613.087 23613.087 -1164.9561 -1164.9561 82000 -8060.2461 -8060.2461 -8130.7671 -8130.7671 272.92372 272.92372 23585.489 23585.489 1200.8264 1200.8264 Loop time of 18.0466 on 1 procs for 1000 steps with 2000 atoms Performance: 4.788 ns/day, 5.013 hours/ns, 55.412 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.764 | 17.764 | 17.764 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096479 | 0.096479 | 0.096479 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.84 Other | | 0.03417 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 68.4355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.366954389285, Press = -0.735834515273943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8060.2461 -8060.2461 -8130.7671 -8130.7671 272.92372 272.92372 23585.489 23585.489 1200.8264 1200.8264 83000 -8062.5037 -8062.5037 -8131.1696 -8131.1696 265.74415 265.74415 23578.44 23578.44 1902.6717 1902.6717 Loop time of 18.1258 on 1 procs for 1000 steps with 2000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.170 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.86 | 17.86 | 17.86 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05667 | 0.05667 | 0.05667 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17427 | 0.17427 | 0.17427 | 0.0 | 0.96 Other | | 0.03445 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136962 ave 136962 max 136962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136962 Ave neighs/atom = 68.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.385960641778, Press = -0.165907423791079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8062.5037 -8062.5037 -8131.1696 -8131.1696 265.74415 265.74415 23578.44 23578.44 1902.6717 1902.6717 84000 -8060.1009 -8060.1009 -8130.0349 -8130.0349 270.65183 270.65183 23590.214 23590.214 846.08901 846.08901 Loop time of 18.088 on 1 procs for 1000 steps with 2000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.285 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.802 | 17.802 | 17.802 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076844 | 0.076844 | 0.076844 | 0.0 | 0.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19515 | 0.19515 | 0.19515 | 0.0 | 1.08 Other | | 0.01437 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136889 ave 136889 max 136889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136889 Ave neighs/atom = 68.4445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.375809207879, Press = 0.177904648915798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8060.1009 -8060.1009 -8130.0349 -8130.0349 270.65183 270.65183 23590.214 23590.214 846.08901 846.08901 85000 -8062.1024 -8062.1024 -8133.2128 -8133.2128 275.20435 275.20435 23595.459 23595.459 330.76391 330.76391 Loop time of 16.1091 on 1 procs for 1000 steps with 2000 atoms Performance: 5.363 ns/day, 4.475 hours/ns, 62.077 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.847 | 15.847 | 15.847 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055788 | 0.055788 | 0.055788 | 0.0 | 0.35 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.19195 | 0.19195 | 0.19195 | 0.0 | 1.19 Other | | 0.01422 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136988 ave 136988 max 136988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136988 Ave neighs/atom = 68.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23599.2392525687 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0