# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.097743973135948*${_u_distance} variable latticeconst_converted equal 4.097743973135948*1 lattice fcc ${latticeconst_converted} lattice fcc 4.09774397313595 Lattice spacing in x,y,z = 4.09774 4.09774 4.09774 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000445127 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 68807.2911565472 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68807.2911565472/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68807.2911565472/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 68807.2911565472/(1*1*${_u_distance}) variable V0_metal equal 68807.2911565472/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 68807.2911565472*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 68807.2911565472 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11119.087 -11119.087 -11291.296 -11291.296 333.15 333.15 68807.291 68807.291 2673.2148 2673.2148 1000 -10931.003 -10931.003 -11111.653 -11111.653 349.48024 349.48024 69659.425 69659.425 66.29992 66.29992 Loop time of 51.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.288 hours/ns, 19.441 timesteps/s 20.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.382 | 50.382 | 50.382 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.72614 | 0.72614 | 0.72614 | 0.0 | 1.41 Other | | 0.1295 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10931.003 -10931.003 -11111.653 -11111.653 349.48024 349.48024 69659.425 69659.425 66.29992 66.29992 2000 -10948.911 -10948.911 -11116.399 -11116.399 324.01864 324.01864 69679.978 69679.978 -655.18929 -655.18929 Loop time of 51.6205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.339 hours/ns, 19.372 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.302 | 50.302 | 50.302 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25175 | 0.25175 | 0.25175 | 0.0 | 0.49 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.84583 | 0.84583 | 0.84583 | 0.0 | 1.64 Other | | 0.2212 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704838 ave 704838 max 704838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704838 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10948.911 -10948.911 -11116.399 -11116.399 324.01864 324.01864 69679.978 69679.978 -655.18929 -655.18929 3000 -10939.672 -10939.672 -11116.455 -11116.455 341.99945 341.99945 69644.324 69644.324 -10.916157 -10.916157 Loop time of 52.5419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.595 hours/ns, 19.032 timesteps/s 21.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.652 | 51.652 | 51.652 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21122 | 0.21122 | 0.21122 | 0.0 | 0.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.53741 | 0.53741 | 0.53741 | 0.0 | 1.02 Other | | 0.1413 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704746 ave 704746 max 704746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704746 Ave neighs/atom = 176.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10939.672 -10939.672 -11116.455 -11116.455 341.99945 341.99945 69644.324 69644.324 -10.916157 -10.916157 4000 -10942.958 -10942.958 -11115.729 -11115.729 334.23731 334.23731 69562.002 69562.002 1099.7523 1099.7523 Loop time of 51.722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.367 hours/ns, 19.334 timesteps/s 21.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.616 | 50.616 | 50.616 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36077 | 0.36077 | 0.36077 | 0.0 | 0.70 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.64473 | 0.64473 | 0.64473 | 0.0 | 1.25 Other | | 0.1007 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704836 ave 704836 max 704836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704836 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10942.958 -10942.958 -11115.729 -11115.729 334.23731 334.23731 69562.002 69562.002 1099.7523 1099.7523 5000 -10944.102 -10944.102 -11116.149 -11116.149 332.83717 332.83717 69667.566 69667.566 -470.23329 -470.23329 Loop time of 50.7886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.108 hours/ns, 19.689 timesteps/s 21.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.616 | 49.616 | 49.616 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19112 | 0.19112 | 0.19112 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.84003 | 0.84003 | 0.84003 | 0.0 | 1.65 Other | | 0.1409 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705078 ave 705078 max 705078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705078 Ave neighs/atom = 176.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.705802770298, Press = 771.746314199551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10944.102 -10944.102 -11116.149 -11116.149 332.83717 332.83717 69667.566 69667.566 -470.23329 -470.23329 6000 -10941.967 -10941.967 -11115.363 -11115.363 335.44664 335.44664 69711.491 69711.491 -979.39353 -979.39353 Loop time of 52.6476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.624 hours/ns, 18.994 timesteps/s 21.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.244 | 51.244 | 51.244 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.92074 | 0.92074 | 0.92074 | 0.0 | 1.75 Other | | 0.181 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704734 ave 704734 max 704734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704734 Ave neighs/atom = 176.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.578768476125, Press = 20.205952188996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10941.967 -10941.967 -11115.363 -11115.363 335.44664 335.44664 69711.491 69711.491 -979.39353 -979.39353 7000 -10943.917 -10943.917 -11118.792 -11118.792 338.30762 338.30762 69595.094 69595.094 500.4802 500.4802 Loop time of 52.125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.479 hours/ns, 19.185 timesteps/s 21.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.953 | 50.953 | 50.953 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23136 | 0.23136 | 0.23136 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.78022 | 0.78022 | 0.78022 | 0.0 | 1.50 Other | | 0.1608 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704478 ave 704478 max 704478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704478 Ave neighs/atom = 176.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.06814224354, Press = 11.3421171886963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10943.917 -10943.917 -11118.792 -11118.792 338.30762 338.30762 69595.094 69595.094 500.4802 500.4802 8000 -10942.086 -10942.086 -11117.456 -11117.456 339.26626 339.26626 69623.682 69623.682 157.87196 157.87196 Loop time of 52.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.712 hours/ns, 18.881 timesteps/s 20.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.882 | 51.882 | 51.882 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28096 | 0.28096 | 0.28096 | 0.0 | 0.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.73898 | 0.73898 | 0.73898 | 0.0 | 1.40 Other | | 0.06064 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704920 ave 704920 max 704920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704920 Ave neighs/atom = 176.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.123233104072, Press = 17.8697819350921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10942.086 -10942.086 -11117.456 -11117.456 339.26626 339.26626 69623.682 69623.682 157.87196 157.87196 9000 -10942.475 -10942.475 -11117.076 -11117.076 337.77665 337.77665 69676.701 69676.701 -585.81989 -585.81989 Loop time of 51.5631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.323 hours/ns, 19.394 timesteps/s 21.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.302 | 50.302 | 50.302 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38095 | 0.38095 | 0.38095 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.72952 | 0.72952 | 0.72952 | 0.0 | 1.41 Other | | 0.1509 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704976 ave 704976 max 704976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704976 Ave neighs/atom = 176.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.037224904306, Press = 11.5610460433637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10942.475 -10942.475 -11117.076 -11117.076 337.77665 337.77665 69676.701 69676.701 -585.81989 -585.81989 10000 -10941 -10941 -11115.666 -11115.666 337.90349 337.90349 69707.962 69707.962 -930.22435 -930.22435 Loop time of 50.638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.066 hours/ns, 19.748 timesteps/s 21.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.546 | 49.546 | 49.546 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24117 | 0.24117 | 0.24117 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.64046 | 0.64046 | 0.64046 | 0.0 | 1.26 Other | | 0.2108 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704610 ave 704610 max 704610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704610 Ave neighs/atom = 176.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921169457807, Press = 3.46195468414473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10941 -10941 -11115.666 -11115.666 337.90349 337.90349 69707.962 69707.962 -930.22435 -930.22435 11000 -10943.981 -10943.981 -11116.724 -11116.724 334.18344 334.18344 69535.122 69535.122 1419.8833 1419.8833 Loop time of 48.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.602 hours/ns, 20.421 timesteps/s 22.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.106 | 48.106 | 48.106 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28889 | 0.28889 | 0.28889 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52659 | 0.52659 | 0.52659 | 0.0 | 1.08 Other | | 0.0472 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704562 ave 704562 max 704562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704562 Ave neighs/atom = 176.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.09744425549, Press = 0.86652189691069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10943.981 -10943.981 -11116.724 -11116.724 334.18344 334.18344 69535.122 69535.122 1419.8833 1419.8833 12000 -10940.162 -10940.162 -11113.621 -11113.621 335.56867 335.56867 69603.05 69603.05 623.56489 623.56489 Loop time of 54.8136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.226 hours/ns, 18.244 timesteps/s 20.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.539 | 53.539 | 53.539 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16397 | 0.16397 | 0.16397 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.0078 | 1.0078 | 1.0078 | 0.0 | 1.84 Other | | 0.1024 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705290 ave 705290 max 705290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705290 Ave neighs/atom = 176.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222386878034, Press = 10.9625387190854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10940.162 -10940.162 -11113.621 -11113.621 335.56867 335.56867 69603.05 69603.05 623.56489 623.56489 13000 -10942.833 -10942.833 -11116.187 -11116.187 335.36561 335.36561 69719.104 69719.104 -1151.4524 -1151.4524 Loop time of 53.37 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.825 hours/ns, 18.737 timesteps/s 20.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.181 | 52.181 | 52.181 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21155 | 0.21155 | 0.21155 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.91617 | 0.91617 | 0.91617 | 0.0 | 1.72 Other | | 0.06098 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705002 ave 705002 max 705002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705002 Ave neighs/atom = 176.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.529904294032, Press = 4.85081975725868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10942.833 -10942.833 -11116.187 -11116.187 335.36561 335.36561 69719.104 69719.104 -1151.4524 -1151.4524 14000 -10948.37 -10948.37 -11117.715 -11117.715 327.61054 327.61054 69609.961 69609.961 254.04942 254.04942 Loop time of 50.8044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.112 hours/ns, 19.683 timesteps/s 21.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.799 | 49.799 | 49.799 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19039 | 0.19039 | 0.19039 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.67454 | 0.67454 | 0.67454 | 0.0 | 1.33 Other | | 0.1408 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704438 ave 704438 max 704438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704438 Ave neighs/atom = 176.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.450351676962, Press = 2.47242034035556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10948.37 -10948.37 -11117.715 -11117.715 327.61054 327.61054 69609.961 69609.961 254.04942 254.04942 15000 -10940.202 -10940.202 -11112.019 -11112.019 332.39224 332.39224 69580.891 69580.891 1019.2504 1019.2504 Loop time of 51.6206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.339 hours/ns, 19.372 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.698 | 50.698 | 50.698 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17102 | 0.17102 | 0.17102 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.70053 | 0.70053 | 0.70053 | 0.0 | 1.36 Other | | 0.05055 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705040 ave 705040 max 705040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705040 Ave neighs/atom = 176.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.338865654549, Press = 6.24724508502577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10940.202 -10940.202 -11112.019 -11112.019 332.39224 332.39224 69580.891 69580.891 1019.2504 1019.2504 16000 -10945.07 -10945.07 -11115.658 -11115.658 330.01405 330.01405 69679.589 69679.589 -616.62643 -616.62643 Loop time of 50.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.093 hours/ns, 19.710 timesteps/s 21.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.794 | 49.794 | 49.794 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28084 | 0.28084 | 0.28084 | 0.0 | 0.55 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.60919 | 0.60919 | 0.60919 | 0.0 | 1.20 Other | | 0.0507 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704972 ave 704972 max 704972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704972 Ave neighs/atom = 176.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3708087461, Press = 5.8944060938675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10945.07 -10945.07 -11115.658 -11115.658 330.01405 330.01405 69679.589 69679.589 -616.62643 -616.62643 17000 -10946.122 -10946.122 -11115.905 -11115.905 328.45688 328.45688 69684.495 69684.495 -698.47391 -698.47391 Loop time of 52.8639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.684 hours/ns, 18.917 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.971 | 51.971 | 51.971 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091251 | 0.091251 | 0.091251 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.75028 | 0.75028 | 0.75028 | 0.0 | 1.42 Other | | 0.05099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704762 ave 704762 max 704762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704762 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.417959868368, Press = 0.601410205127444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10946.122 -10946.122 -11115.905 -11115.905 328.45688 328.45688 69684.495 69684.495 -698.47391 -698.47391 18000 -10938.174 -10938.174 -11112.93 -11112.93 338.07822 338.07822 69584.821 69584.821 945.61936 945.61936 Loop time of 50.8306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.120 hours/ns, 19.673 timesteps/s 21.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.891 | 49.891 | 49.891 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17054 | 0.17054 | 0.17054 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.60884 | 0.60884 | 0.60884 | 0.0 | 1.20 Other | | 0.1606 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704724 ave 704724 max 704724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704724 Ave neighs/atom = 176.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.423918316994, Press = 2.83920454510563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10938.174 -10938.174 -11112.93 -11112.93 338.07822 338.07822 69584.821 69584.821 945.61936 945.61936 19000 -10946.057 -10946.057 -11116.389 -11116.389 329.5178 329.5178 69629.102 69629.102 69.734528 69.734528 Loop time of 49.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.693 hours/ns, 20.286 timesteps/s 21.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.136 | 48.136 | 48.136 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.86795 | 0.86795 | 0.86795 | 0.0 | 1.76 Other | | 0.1303 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705040 ave 705040 max 705040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705040 Ave neighs/atom = 176.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.464588915713, Press = 4.60010095471845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10946.057 -10946.057 -11116.389 -11116.389 329.5178 329.5178 69629.102 69629.102 69.734528 69.734528 20000 -10943.211 -10943.211 -11114.864 -11114.864 332.07621 332.07621 69694.183 69694.183 -748.11449 -748.11449 Loop time of 49.0769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.632 hours/ns, 20.376 timesteps/s 22.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.128 | 48.128 | 48.128 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27031 | 0.27031 | 0.27031 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.65794 | 0.65794 | 0.65794 | 0.0 | 1.34 Other | | 0.02057 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704788 ave 704788 max 704788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704788 Ave neighs/atom = 176.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.437214225199, Press = 1.7771200217799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10943.211 -10943.211 -11114.864 -11114.864 332.07621 332.07621 69694.183 69694.183 -748.11449 -748.11449 21000 -10941.856 -10941.856 -11115.025 -11115.025 335.00711 335.00711 69605.942 69605.942 513.21781 513.21781 Loop time of 49.3901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.719 hours/ns, 20.247 timesteps/s 22.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.419 | 48.419 | 48.419 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28103 | 0.28103 | 0.28103 | 0.0 | 0.57 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.59933 | 0.59933 | 0.59933 | 0.0 | 1.21 Other | | 0.09056 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704546 ave 704546 max 704546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704546 Ave neighs/atom = 176.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444985753029, Press = 1.09322329771061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10941.856 -10941.856 -11115.025 -11115.025 335.00711 335.00711 69605.942 69605.942 513.21781 513.21781 22000 -10949.034 -10949.034 -11118.719 -11118.719 328.26749 328.26749 69567.963 69567.963 816.1183 816.1183 Loop time of 50.3535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.987 hours/ns, 19.860 timesteps/s 21.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.235 | 49.235 | 49.235 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33816 | 0.33816 | 0.33816 | 0.0 | 0.67 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69921 | 0.69921 | 0.69921 | 0.0 | 1.39 Other | | 0.08065 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704918 ave 704918 max 704918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704918 Ave neighs/atom = 176.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378643738934, Press = 4.45140247015816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10949.034 -10949.034 -11118.719 -11118.719 328.26749 328.26749 69567.963 69567.963 816.1183 816.1183 23000 -10941.733 -10941.733 -11115.766 -11115.766 336.67804 336.67804 69757.901 69757.901 -1653.1341 -1653.1341 Loop time of 51.2542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.237 hours/ns, 19.511 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.354 | 50.354 | 50.354 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21037 | 0.21037 | 0.21037 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.63876 | 0.63876 | 0.63876 | 0.0 | 1.25 Other | | 0.05075 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705096 ave 705096 max 705096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705096 Ave neighs/atom = 176.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.314378043778, Press = 3.76488993062949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10941.733 -10941.733 -11115.766 -11115.766 336.67804 336.67804 69757.901 69757.901 -1653.1341 -1653.1341 24000 -10943.303 -10943.303 -11117.709 -11117.709 337.40039 337.40039 69655.631 69655.631 -295.4092 -295.4092 Loop time of 50.0756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.910 hours/ns, 19.970 timesteps/s 21.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.872 | 48.872 | 48.872 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32284 | 0.32284 | 0.32284 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.70961 | 0.70961 | 0.70961 | 0.0 | 1.42 Other | | 0.1707 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704434 ave 704434 max 704434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704434 Ave neighs/atom = 176.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.329282698369, Press = 0.692983225190774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10943.303 -10943.303 -11117.709 -11117.709 337.40039 337.40039 69655.631 69655.631 -295.4092 -295.4092 25000 -10945.931 -10945.931 -11118.808 -11118.808 334.44133 334.44133 69603.156 69603.156 355.44333 355.44333 Loop time of 50.9579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.155 hours/ns, 19.624 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.919 | 49.919 | 49.919 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19038 | 0.19038 | 0.19038 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.64778 | 0.64778 | 0.64778 | 0.0 | 1.27 Other | | 0.2005 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704732 ave 704732 max 704732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704732 Ave neighs/atom = 176.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.295628261707, Press = 2.22978472873975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10945.931 -10945.931 -11118.808 -11118.808 334.44133 334.44133 69603.156 69603.156 355.44333 355.44333 26000 -10940.629 -10940.629 -11115.294 -11115.294 337.9014 337.9014 69662.702 69662.702 -264.85924 -264.85924 Loop time of 49.66 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.794 hours/ns, 20.137 timesteps/s 21.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.543 | 48.543 | 48.543 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18949 | 0.18949 | 0.18949 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.7534 | 0.7534 | 0.7534 | 0.0 | 1.52 Other | | 0.1745 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704890 ave 704890 max 704890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704890 Ave neighs/atom = 176.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298180609737, Press = 2.22656600493185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10940.629 -10940.629 -11115.294 -11115.294 337.9014 337.9014 69662.702 69662.702 -264.85924 -264.85924 27000 -10945.926 -10945.926 -11117.193 -11117.193 331.32883 331.32883 69655.854 69655.854 -333.5167 -333.5167 Loop time of 50.8188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.116 hours/ns, 19.678 timesteps/s 21.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.89 | 49.89 | 49.89 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.74842 | 0.74842 | 0.74842 | 0.0 | 1.47 Other | | 0.06042 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704660 ave 704660 max 704660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704660 Ave neighs/atom = 176.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.300236337027, Press = 1.64824925906889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10945.926 -10945.926 -11117.193 -11117.193 331.32883 331.32883 69655.854 69655.854 -333.5167 -333.5167 28000 -10935.132 -10935.132 -11111.03 -11111.03 340.28683 340.28683 69624.232 69624.232 499.65614 499.65614 Loop time of 49.6832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.801 hours/ns, 20.128 timesteps/s 21.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.683 | 48.683 | 48.683 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21046 | 0.21046 | 0.21046 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.73928 | 0.73928 | 0.73928 | 0.0 | 1.49 Other | | 0.05062 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704646 ave 704646 max 704646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704646 Ave neighs/atom = 176.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331749165362, Press = 1.6567718642666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10935.132 -10935.132 -11111.03 -11111.03 340.28683 340.28683 69624.232 69624.232 499.65614 499.65614 29000 -10945.356 -10945.356 -11119.233 -11119.233 336.37776 336.37776 69624.12 69624.12 39.617564 39.617564 Loop time of 49.241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.678 hours/ns, 20.308 timesteps/s 22.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.332 | 48.332 | 48.332 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089973 | 0.089973 | 0.089973 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.58826 | 0.58826 | 0.58826 | 0.0 | 1.19 Other | | 0.2306 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705014 ave 705014 max 705014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705014 Ave neighs/atom = 176.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415804115723, Press = 2.95850898668499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10945.356 -10945.356 -11119.233 -11119.233 336.37776 336.37776 69624.12 69624.12 39.617564 39.617564 30000 -10938.843 -10938.843 -11114.001 -11114.001 338.85401 338.85401 69761.505 69761.505 -1563.2614 -1563.2614 Loop time of 49.3526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.709 hours/ns, 20.262 timesteps/s 22.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.531 | 48.531 | 48.531 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20069 | 0.20069 | 0.20069 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.60036 | 0.60036 | 0.60036 | 0.0 | 1.22 Other | | 0.02054 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704862 ave 704862 max 704862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704862 Ave neighs/atom = 176.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453973145756, Press = 1.64124717667054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10938.843 -10938.843 -11114.001 -11114.001 338.85401 338.85401 69761.505 69761.505 -1563.2614 -1563.2614 31000 -10944.024 -10944.024 -11116.769 -11116.769 334.18825 334.18825 69620.717 69620.717 193.70761 193.70761 Loop time of 46.1192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.811 hours/ns, 21.683 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.07 | 45.07 | 45.07 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20028 | 0.20028 | 0.20028 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.75863 | 0.75863 | 0.75863 | 0.0 | 1.64 Other | | 0.09043 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704484 ave 704484 max 704484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704484 Ave neighs/atom = 176.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.456478177904, Press = -0.114990540511925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10944.024 -10944.024 -11116.769 -11116.769 334.18825 334.18825 69620.717 69620.717 193.70761 193.70761 32000 -10933.906 -10933.906 -11113.49 -11113.49 347.41876 347.41876 69603.557 69603.557 768.24498 768.24498 Loop time of 46.3655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.879 hours/ns, 21.568 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.593 | 45.593 | 45.593 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1106 | 0.1106 | 0.1106 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.53873 | 0.53873 | 0.53873 | 0.0 | 1.16 Other | | 0.123 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704998 ave 704998 max 704998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704998 Ave neighs/atom = 176.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.521744880275, Press = 2.1111784117597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10933.906 -10933.906 -11113.49 -11113.49 347.41876 347.41876 69603.557 69603.557 768.24498 768.24498 33000 -10945.301 -10945.301 -11117.383 -11117.383 332.90374 332.90374 69656.122 69656.122 -317.74967 -317.74967 Loop time of 45.7557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.710 hours/ns, 21.855 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.927 | 44.927 | 44.927 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18023 | 0.18023 | 0.18023 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56834 | 0.56834 | 0.56834 | 0.0 | 1.24 Other | | 0.08036 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705006 ave 705006 max 705006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705006 Ave neighs/atom = 176.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.577670959136, Press = 1.86349124626576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10945.301 -10945.301 -11117.383 -11117.383 332.90374 332.90374 69656.122 69656.122 -317.74967 -317.74967 34000 -10941.365 -10941.365 -11112.168 -11112.168 330.43007 330.43007 69668.044 69668.044 -238.67432 -238.67432 Loop time of 45.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.682 hours/ns, 21.903 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.537 | 44.537 | 44.537 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23844 | 0.23844 | 0.23844 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.83077 | 0.83077 | 0.83077 | 0.0 | 1.82 Other | | 0.05052 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704838 ave 704838 max 704838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704838 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.564791256536, Press = 1.35463300183732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10941.365 -10941.365 -11112.168 -11112.168 330.43007 330.43007 69668.044 69668.044 -238.67432 -238.67432 35000 -10946.692 -10946.692 -11114.878 -11114.878 325.36688 325.36688 69617.371 69617.371 301.21981 301.21981 Loop time of 44.614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.393 hours/ns, 22.415 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.589 | 43.589 | 43.589 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.78847 | 0.78847 | 0.78847 | 0.0 | 1.77 Other | | 0.1165 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704696 ave 704696 max 704696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704696 Ave neighs/atom = 176.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.610106093599, Press = 0.748453992342483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10946.692 -10946.692 -11114.878 -11114.878 325.36688 325.36688 69617.371 69617.371 301.21981 301.21981 36000 -10941.971 -10941.971 -11116.694 -11116.694 338.01208 338.01208 69532.348 69532.348 1504.1851 1504.1851 Loop time of 45.0928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.526 hours/ns, 22.177 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.031 | 44.031 | 44.031 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.78046 | 0.78046 | 0.78046 | 0.0 | 1.73 Other | | 0.08069 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704878 ave 704878 max 704878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704878 Ave neighs/atom = 176.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.558665681023, Press = 2.08100924966955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10941.971 -10941.971 -11116.694 -11116.694 338.01208 338.01208 69532.348 69532.348 1504.1851 1504.1851 37000 -10944.519 -10944.519 -11116.938 -11116.938 333.55538 333.55538 69717.285 69717.285 -1177.9542 -1177.9542 Loop time of 45.2014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.556 hours/ns, 22.123 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.061 | 44.061 | 44.061 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38047 | 0.38047 | 0.38047 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.70959 | 0.70959 | 0.70959 | 0.0 | 1.57 Other | | 0.05066 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705276 ave 705276 max 705276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705276 Ave neighs/atom = 176.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.531484276633, Press = 2.26969257945998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10944.519 -10944.519 -11116.938 -11116.938 333.55538 333.55538 69717.285 69717.285 -1177.9542 -1177.9542 38000 -10936.122 -10936.122 -11113.585 -11113.585 343.31413 343.31413 69699.877 69699.877 -700.67683 -700.67683 Loop time of 45.0148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.504 hours/ns, 22.215 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.935 | 43.935 | 43.935 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19019 | 0.19019 | 0.19019 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.74892 | 0.74892 | 0.74892 | 0.0 | 1.66 Other | | 0.1405 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704568 ave 704568 max 704568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704568 Ave neighs/atom = 176.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.575924198851, Press = 0.332459659616855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10936.122 -10936.122 -11113.585 -11113.585 343.31413 343.31413 69699.877 69699.877 -700.67683 -700.67683 39000 -10944.087 -10944.087 -11117.622 -11117.622 335.71548 335.71548 69588.463 69588.463 620.31066 620.31066 Loop time of 44.8392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.455 hours/ns, 22.302 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.82 | 43.82 | 43.82 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24004 | 0.24004 | 0.24004 | 0.0 | 0.54 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.75884 | 0.75884 | 0.75884 | 0.0 | 1.69 Other | | 0.02028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704568 ave 704568 max 704568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704568 Ave neighs/atom = 176.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.616499976656, Press = 0.90958992296635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10944.087 -10944.087 -11117.622 -11117.622 335.71548 335.71548 69588.463 69588.463 620.31066 620.31066 40000 -10940.862 -10940.862 -11113.946 -11113.946 334.84279 334.84279 69629.636 69629.636 244.85993 244.85993 Loop time of 44.1762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.271 hours/ns, 22.637 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.53 | 43.53 | 43.53 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48463 | 0.48463 | 0.48463 | 0.0 | 1.10 Other | | 0.0508 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704900 ave 704900 max 704900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704900 Ave neighs/atom = 176.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.6221641692, Press = 1.65645655350629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10940.862 -10940.862 -11113.946 -11113.946 334.84279 334.84279 69629.636 69629.636 244.85993 244.85993 41000 -10952.917 -10952.917 -11117.825 -11117.825 319.0261 319.0261 69652.702 69652.702 -425.78768 -425.78768 Loop time of 43.9959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.729 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.074 | 43.074 | 43.074 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23044 | 0.23044 | 0.23044 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.64104 | 0.64104 | 0.64104 | 0.0 | 1.46 Other | | 0.05079 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704924 ave 704924 max 704924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704924 Ave neighs/atom = 176.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.578399385455, Press = 1.20352877226221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10952.917 -10952.917 -11117.825 -11117.825 319.0261 319.0261 69652.702 69652.702 -425.78768 -425.78768 42000 -10943.901 -10943.901 -11115.466 -11115.466 331.90487 331.90487 69701.677 69701.677 -871.01298 -871.01298 Loop time of 43.7047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.140 hours/ns, 22.881 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.812 | 42.812 | 42.812 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26111 | 0.26111 | 0.26111 | 0.0 | 0.60 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.58049 | 0.58049 | 0.58049 | 0.0 | 1.33 Other | | 0.05085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704816 ave 704816 max 704816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704816 Ave neighs/atom = 176.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.505026553119, Press = -0.101674017873228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10943.901 -10943.901 -11115.466 -11115.466 331.90487 331.90487 69701.677 69701.677 -871.01298 -871.01298 43000 -10943.779 -10943.779 -11115.145 -11115.145 331.51901 331.51901 69521.283 69521.283 1678.3004 1678.3004 Loop time of 44.1867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.274 hours/ns, 22.631 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.315 | 43.315 | 43.315 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17053 | 0.17053 | 0.17053 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.62033 | 0.62033 | 0.62033 | 0.0 | 1.40 Other | | 0.08075 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704542 ave 704542 max 704542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704542 Ave neighs/atom = 176.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.48292528504, Press = 0.592462828128693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10943.779 -10943.779 -11115.145 -11115.145 331.51901 331.51901 69521.283 69521.283 1678.3004 1678.3004 44000 -10944.582 -10944.582 -11117.389 -11117.389 334.30582 334.30582 69631.408 69631.408 34.790398 34.790398 Loop time of 43.6873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.135 hours/ns, 22.890 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.856 | 42.856 | 42.856 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.66942 | 0.66942 | 0.66942 | 0.0 | 1.53 Other | | 0.05083 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705280 ave 705280 max 705280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705280 Ave neighs/atom = 176.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440363080664, Press = 1.76361207621058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10944.582 -10944.582 -11117.389 -11117.389 334.30582 334.30582 69631.408 69631.408 34.790398 34.790398 45000 -10943.736 -10943.736 -11114.507 -11114.507 330.3676 330.3676 69677.529 69677.529 -491.73589 -491.73589 Loop time of 43.8322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.176 hours/ns, 22.814 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.82 | 42.82 | 42.82 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20111 | 0.20111 | 0.20111 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.67021 | 0.67021 | 0.67021 | 0.0 | 1.53 Other | | 0.1407 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704798 ave 704798 max 704798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704798 Ave neighs/atom = 176.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405273050509, Press = 0.764040330236903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10943.736 -10943.736 -11114.507 -11114.507 330.3676 330.3676 69677.529 69677.529 -491.73589 -491.73589 46000 -10946.264 -10946.264 -11116.342 -11116.342 329.02681 329.02681 69602.346 69602.346 439.42037 439.42037 Loop time of 43.7769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.160 hours/ns, 22.843 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.654 | 42.654 | 42.654 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24058 | 0.24058 | 0.24058 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.86112 | 0.86112 | 0.86112 | 0.0 | 1.97 Other | | 0.02069 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704672 ave 704672 max 704672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704672 Ave neighs/atom = 176.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337572665071, Press = 0.789431296191437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10946.264 -10946.264 -11116.342 -11116.342 329.02681 329.02681 69602.346 69602.346 439.42037 439.42037 47000 -10943.546 -10943.546 -11115.434 -11115.434 332.52904 332.52904 69607.95 69607.95 472.25187 472.25187 Loop time of 43.767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.158 hours/ns, 22.848 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.087 | 43.087 | 43.087 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1698 | 0.1698 | 0.1698 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45932 | 0.45932 | 0.45932 | 0.0 | 1.05 Other | | 0.05041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704990 ave 704990 max 704990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704990 Ave neighs/atom = 176.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.338646281995, Press = 1.4529620449501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10943.546 -10943.546 -11115.434 -11115.434 332.52904 332.52904 69607.95 69607.95 472.25187 472.25187 48000 -10937.807 -10937.807 -11112.796 -11112.796 338.52774 338.52774 69775.199 69775.199 -1730.3346 -1730.3346 Loop time of 43.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.805 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.841 | 42.841 | 42.841 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23006 | 0.23006 | 0.23006 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.69925 | 0.69925 | 0.69925 | 0.0 | 1.59 Other | | 0.0804 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704816 ave 704816 max 704816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704816 Ave neighs/atom = 176.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344805556845, Press = 1.43746270816389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10937.807 -10937.807 -11112.796 -11112.796 338.52774 338.52774 69775.199 69775.199 -1730.3346 -1730.3346 49000 -10940.596 -10940.596 -11116.227 -11116.227 339.7706 339.7706 69656.184 69656.184 -189.72859 -189.72859 Loop time of 44.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.241 hours/ns, 22.693 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.265 | 43.265 | 43.265 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.64055 | 0.64055 | 0.64055 | 0.0 | 1.45 Other | | 0.05073 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704316 ave 704316 max 704316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704316 Ave neighs/atom = 176.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415173528755, Press = -0.167763495404104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10940.596 -10940.596 -11116.227 -11116.227 339.7706 339.7706 69656.184 69656.184 -189.72859 -189.72859 50000 -10944.176 -10944.176 -11116.949 -11116.949 334.24129 334.24129 69573.324 69573.324 866.1837 866.1837 Loop time of 44.0846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.246 hours/ns, 22.684 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.16 | 43.16 | 43.16 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32171 | 0.32171 | 0.32171 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55173 | 0.55173 | 0.55173 | 0.0 | 1.25 Other | | 0.05102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704796 ave 704796 max 704796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704796 Ave neighs/atom = 176.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358256550693, Press = 1.11157829390238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10944.176 -10944.176 -11116.949 -11116.949 334.24129 334.24129 69573.324 69573.324 866.1837 866.1837 51000 -10943.802 -10943.802 -11118.169 -11118.169 337.3253 337.3253 69656.756 69656.756 -342.14398 -342.14398 Loop time of 43.7855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.163 hours/ns, 22.839 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.875 | 42.875 | 42.875 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17047 | 0.17047 | 0.17047 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.62971 | 0.62971 | 0.62971 | 0.0 | 1.44 Other | | 0.1107 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705158 ave 705158 max 705158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705158 Ave neighs/atom = 176.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337773133304, Press = 1.09175822679469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10943.802 -10943.802 -11118.169 -11118.169 337.3253 337.3253 69656.756 69656.756 -342.14398 -342.14398 52000 -10943.306 -10943.306 -11110.714 -11110.714 323.86216 323.86216 69656.455 69656.455 -31.084707 -31.084707 Loop time of 42.9814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.939 hours/ns, 23.266 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.909 | 41.909 | 41.909 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20053 | 0.20053 | 0.20053 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.73132 | 0.73132 | 0.73132 | 0.0 | 1.70 Other | | 0.1407 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704718 ave 704718 max 704718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704718 Ave neighs/atom = 176.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.330601580866, Press = 0.740397278563704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10943.306 -10943.306 -11110.714 -11110.714 323.86216 323.86216 69656.455 69656.455 -31.084707 -31.084707 53000 -10951.053 -10951.053 -11118.622 -11118.622 324.17389 324.17389 69599.046 69599.046 350.34717 350.34717 Loop time of 41.4917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.525 hours/ns, 24.101 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.582 | 40.582 | 40.582 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.73068 | 0.73068 | 0.73068 | 0.0 | 1.76 Other | | 0.02042 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704946 ave 704946 max 704946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704946 Ave neighs/atom = 176.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.286684220596, Press = 0.478580196975112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10951.053 -10951.053 -11118.622 -11118.622 324.17389 324.17389 69599.046 69599.046 350.34717 350.34717 54000 -10941.902 -10941.902 -11117.903 -11117.903 340.48614 340.48614 69542.978 69542.978 1290.8294 1290.8294 Loop time of 42.6738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.854 hours/ns, 23.434 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.783 | 41.783 | 41.783 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.7 | 0.7 | 0.7 | 0.0 | 1.64 Other | | 0.08071 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704896 ave 704896 max 704896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704896 Ave neighs/atom = 176.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.253889491405, Press = 1.41013647041188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10941.902 -10941.902 -11117.903 -11117.903 340.48614 340.48614 69542.978 69542.978 1290.8294 1290.8294 55000 -10945.646 -10945.646 -11115.45 -11115.45 328.4968 328.4968 69696.606 69696.606 -865.32449 -865.32449 Loop time of 42.2759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.743 hours/ns, 23.654 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.446 | 41.446 | 41.446 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21001 | 0.21001 | 0.21001 | 0.0 | 0.50 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.47912 | 0.47912 | 0.47912 | 0.0 | 1.13 Other | | 0.1404 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705204 ave 705204 max 705204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705204 Ave neighs/atom = 176.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.240221225388, Press = 1.54900424354465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10945.646 -10945.646 -11115.45 -11115.45 328.4968 328.4968 69696.606 69696.606 -865.32449 -865.32449 56000 -10940.642 -10940.642 -11114.522 -11114.522 336.38173 336.38173 69703.388 69703.388 -804.20955 -804.20955 Loop time of 43.4969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.082 hours/ns, 22.990 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.535 | 42.535 | 42.535 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24046 | 0.24046 | 0.24046 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.67079 | 0.67079 | 0.67079 | 0.0 | 1.54 Other | | 0.05102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704658 ave 704658 max 704658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704658 Ave neighs/atom = 176.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.248408908397, Press = 0.439792872286688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10940.642 -10940.642 -11114.522 -11114.522 336.38173 336.38173 69703.388 69703.388 -804.20955 -804.20955 57000 -10946.244 -10946.244 -11120.433 -11120.433 336.9807 336.9807 69611.138 69611.138 155.27743 155.27743 Loop time of 41.6137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.559 hours/ns, 24.031 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.646 | 40.646 | 40.646 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17046 | 0.17046 | 0.17046 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.71837 | 0.71837 | 0.71837 | 0.0 | 1.73 Other | | 0.07897 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704564 ave 704564 max 704564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704564 Ave neighs/atom = 176.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235534441549, Press = 0.739695253201919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10946.244 -10946.244 -11120.433 -11120.433 336.9807 336.9807 69611.138 69611.138 155.27743 155.27743 58000 -10940.033 -10940.033 -11115.15 -11115.15 338.77588 338.77588 69618.675 69618.675 358.50394 358.50394 Loop time of 42.6256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.840 hours/ns, 23.460 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.665 | 41.665 | 41.665 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23039 | 0.23039 | 0.23039 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.70918 | 0.70918 | 0.70918 | 0.0 | 1.66 Other | | 0.02068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704910 ave 704910 max 704910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704910 Ave neighs/atom = 176.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.246259163966, Press = 0.854212858861873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10940.033 -10940.033 -11115.15 -11115.15 338.77588 338.77588 69618.675 69618.675 358.50394 358.50394 59000 -10939.559 -10939.559 -11115.088 -11115.088 339.57238 339.57238 69716.281 69716.281 -988.2383 -988.2383 Loop time of 41.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.659 hours/ns, 23.825 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.077 | 41.077 | 41.077 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29498 | 0.29498 | 0.29498 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57971 | 0.57971 | 0.57971 | 0.0 | 1.38 Other | | 0.02057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704760 ave 704760 max 704760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704760 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234082458796, Press = 1.05072544211527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10939.559 -10939.559 -11115.088 -11115.088 339.57238 339.57238 69716.281 69716.281 -988.2383 -988.2383 60000 -10944.266 -10944.266 -11116.12 -11116.12 332.46423 332.46423 69679.489 69679.489 -609.62242 -609.62242 Loop time of 41.9409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.650 hours/ns, 23.843 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.26 | 41.26 | 41.26 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13035 | 0.13035 | 0.13035 | 0.0 | 0.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.53023 | 0.53023 | 0.53023 | 0.0 | 1.26 Other | | 0.02066 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704386 ave 704386 max 704386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704386 Ave neighs/atom = 176.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263049269744, Press = -0.383657012213711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10944.266 -10944.266 -11116.12 -11116.12 332.46423 332.46423 69679.489 69679.489 -609.62242 -609.62242 61000 -10943.691 -10943.691 -11117.599 -11117.599 336.43694 336.43694 69539 69539 1324.8919 1324.8919 Loop time of 40.6136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.282 hours/ns, 24.622 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.705 | 39.705 | 39.705 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15979 | 0.15979 | 0.15979 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.67829 | 0.67829 | 0.67829 | 0.0 | 1.67 Other | | 0.07028 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704762 ave 704762 max 704762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704762 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.269096758022, Press = 0.664038093981975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10943.691 -10943.691 -11117.599 -11117.599 336.43694 336.43694 69539 69539 1324.8919 1324.8919 62000 -10941.974 -10941.974 -11113.72 -11113.72 332.254 332.254 69652.419 69652.419 -95.879319 -95.879319 Loop time of 41.1443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.429 hours/ns, 24.305 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.554 | 40.554 | 40.554 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080281 | 0.080281 | 0.080281 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48964 | 0.48964 | 0.48964 | 0.0 | 1.19 Other | | 0.02049 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705196 ave 705196 max 705196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705196 Ave neighs/atom = 176.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.242536442642, Press = 1.04467272379212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10941.974 -10941.974 -11113.72 -11113.72 332.254 332.254 69652.419 69652.419 -95.879319 -95.879319 63000 -10942.816 -10942.816 -11115.565 -11115.565 334.19295 334.19295 69658.23 69658.23 -258.94562 -258.94562 Loop time of 40.933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.111 ns/day, 11.370 hours/ns, 24.430 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.891 | 39.891 | 39.891 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30081 | 0.30081 | 0.30081 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.69065 | 0.69065 | 0.69065 | 0.0 | 1.69 Other | | 0.05085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704772 ave 704772 max 704772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704772 Ave neighs/atom = 176.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.278365237582, Press = 0.385975764847452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10942.816 -10942.816 -11115.565 -11115.565 334.19295 334.19295 69658.23 69658.23 -258.94562 -258.94562 64000 -10944.007 -10944.007 -11117.277 -11117.277 335.20267 335.20267 69585.636 69585.636 668.2769 668.2769 Loop time of 41.6522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.570 hours/ns, 24.008 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.959 | 40.959 | 40.959 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11247 | 0.11247 | 0.11247 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56005 | 0.56005 | 0.56005 | 0.0 | 1.34 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704662 ave 704662 max 704662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704662 Ave neighs/atom = 176.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.281242542969, Press = 0.687196703781178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10944.007 -10944.007 -11117.277 -11117.277 335.20267 335.20267 69585.636 69585.636 668.2769 668.2769 65000 -10947.303 -10947.303 -11116.651 -11116.651 327.61577 327.61577 69626.515 69626.515 91.808464 91.808464 Loop time of 41.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.993 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.579 | 40.579 | 40.579 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25966 | 0.25966 | 0.25966 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.74936 | 0.74936 | 0.74936 | 0.0 | 1.80 Other | | 0.09054 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705036 ave 705036 max 705036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705036 Ave neighs/atom = 176.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.285404012809, Press = 1.72295002814231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10947.303 -10947.303 -11116.651 -11116.651 327.61577 327.61577 69626.515 69626.515 91.808464 91.808464 66000 -10938.884 -10938.884 -11114.858 -11114.858 340.43312 340.43312 69760.85 69760.85 -1630.7 -1630.7 Loop time of 41.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.686 | 40.686 | 40.686 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22125 | 0.22125 | 0.22125 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.69401 | 0.69401 | 0.69401 | 0.0 | 1.66 Other | | 0.101 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705018 ave 705018 max 705018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705018 Ave neighs/atom = 176.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.285940794634, Press = 0.519522612333404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10938.884 -10938.884 -11114.858 -11114.858 340.43312 340.43312 69760.85 69760.85 -1630.7 -1630.7 67000 -10945.756 -10945.756 -11116.918 -11116.918 331.12363 331.12363 69616.698 69616.698 210.70551 210.70551 Loop time of 41.3635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.490 hours/ns, 24.176 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.586 | 40.586 | 40.586 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24669 | 0.24669 | 0.24669 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51042 | 0.51042 | 0.51042 | 0.0 | 1.23 Other | | 0.02066 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704392 ave 704392 max 704392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704392 Ave neighs/atom = 176.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.280446613898, Press = 0.244093609494299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10945.756 -10945.756 -11116.918 -11116.918 331.12363 331.12363 69616.698 69616.698 210.70551 210.70551 68000 -10939.952 -10939.952 -11113.591 -11113.591 335.91598 335.91598 69619.126 69619.126 400.74372 400.74372 Loop time of 41.219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.096 ns/day, 11.450 hours/ns, 24.261 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.277 | 40.277 | 40.277 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32099 | 0.32099 | 0.32099 | 0.0 | 0.78 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.55031 | 0.55031 | 0.55031 | 0.0 | 1.34 Other | | 0.07078 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704844 ave 704844 max 704844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704844 Ave neighs/atom = 176.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271571157552, Press = 0.832463000612855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10939.952 -10939.952 -11113.591 -11113.591 335.91598 335.91598 69619.126 69619.126 400.74372 400.74372 69000 -10944.866 -10944.866 -11116.655 -11116.655 332.33615 332.33615 69673.057 69673.057 -562.02726 -562.02726 Loop time of 40.8749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.114 ns/day, 11.354 hours/ns, 24.465 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.162 | 40.162 | 40.162 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56163 | 0.56163 | 0.56163 | 0.0 | 1.37 Other | | 0.02067 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705064 ave 705064 max 705064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705064 Ave neighs/atom = 176.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.257095947002, Press = 0.664324606994339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10944.866 -10944.866 -11116.655 -11116.655 332.33615 332.33615 69673.057 69673.057 -562.02726 -562.02726 70000 -10939.554 -10939.554 -11113.14 -11113.14 335.81416 335.81416 69653.983 69653.983 -68.429537 -68.429537 Loop time of 41.7595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.600 hours/ns, 23.947 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.87 | 40.87 | 40.87 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22051 | 0.22051 | 0.22051 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.61887 | 0.61887 | 0.61887 | 0.0 | 1.48 Other | | 0.05048 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704702 ave 704702 max 704702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704702 Ave neighs/atom = 176.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 69640.4319908721 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0