# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614958965778353*${_u_distance} variable latticeconst_converted equal 3.614958965778353*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61495896577835 Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000452042 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47240.0246599372 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0246599372/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0246599372/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47240.0246599372/(1*1*${_u_distance}) variable V0_metal equal 47240.0246599372/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47240.0246599372*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47240.0246599372 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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 -13987.77 -13987.77 -14159.979 -14159.979 333.15 333.15 47240.025 47240.025 3895.0709 3895.0709 1000 -13789.949 -13789.949 -13968.459 -13968.459 345.34 345.34 48738.947 48738.947 -983.87716 -983.87716 Loop time of 24.3325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.551 ns/day, 6.759 hours/ns, 41.097 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.812 | 23.812 | 23.812 | 0.0 | 97.86 Neigh | 0.034284 | 0.034284 | 0.034284 | 0.0 | 0.14 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.46 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.33304 | 0.33304 | 0.33304 | 0.0 | 1.37 Other | | 0.04112 | | | 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: 616610 ave 616610 max 616610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616610 Ave neighs/atom = 154.153 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13789.949 -13789.949 -13968.459 -13968.459 345.34 345.34 48738.947 48738.947 -983.87716 -983.87716 2000 -13811.239 -13811.239 -13979.735 -13979.735 325.96685 325.96685 48636.24 48636.24 -736.43979 -736.43979 Loop time of 26.09 on 1 procs for 1000 steps with 4000 atoms Performance: 3.312 ns/day, 7.247 hours/ns, 38.329 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.593 | 25.593 | 25.593 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.43 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.36354 | 0.36354 | 0.36354 | 0.0 | 1.39 Other | | 0.02111 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617346 ave 617346 max 617346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617346 Ave neighs/atom = 154.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13811.239 -13811.239 -13979.735 -13979.735 325.96685 325.96685 48636.24 48636.24 -736.43979 -736.43979 3000 -13798.021 -13798.021 -13971.965 -13971.965 336.50632 336.50632 48624.907 48624.907 1279.4202 1279.4202 Loop time of 25.9336 on 1 procs for 1000 steps with 4000 atoms Performance: 3.332 ns/day, 7.204 hours/ns, 38.560 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.477 | 25.477 | 25.477 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094752 | 0.094752 | 0.094752 | 0.0 | 0.37 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.32047 | 0.32047 | 0.32047 | 0.0 | 1.24 Other | | 0.04164 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618670 ave 618670 max 618670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618670 Ave neighs/atom = 154.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13798.021 -13798.021 -13971.965 -13971.965 336.50632 336.50632 48624.907 48624.907 1279.4202 1279.4202 4000 -13806.785 -13806.785 -13976.541 -13976.541 328.40442 328.40442 48586.085 48586.085 1537.2218 1537.2218 Loop time of 26.9718 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.492 hours/ns, 37.076 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.375 | 26.375 | 26.375 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 0.53 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41343 | 0.41343 | 0.41343 | 0.0 | 1.53 Other | | 0.04109 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619598 ave 619598 max 619598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619598 Ave neighs/atom = 154.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13806.785 -13806.785 -13976.541 -13976.541 328.40442 328.40442 48586.085 48586.085 1537.2218 1537.2218 5000 -13800.766 -13800.766 -13975.498 -13975.498 338.03118 338.03118 48662.323 48662.323 -238.58411 -238.58411 Loop time of 24.802 on 1 procs for 1000 steps with 4000 atoms Performance: 3.484 ns/day, 6.889 hours/ns, 40.319 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.296 | 24.296 | 24.296 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33269 | 0.33269 | 0.33269 | 0.0 | 1.34 Other | | 0.02094 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620282 ave 620282 max 620282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620282 Ave neighs/atom = 155.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.034308752426, Press = -401.206732011766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13800.766 -13800.766 -13975.498 -13975.498 338.03118 338.03118 48662.323 48662.323 -238.58411 -238.58411 6000 -13802.933 -13802.933 -13975.845 -13975.845 334.50932 334.50932 48655.66 48655.66 -569.38699 -569.38699 Loop time of 25.1768 on 1 procs for 1000 steps with 4000 atoms Performance: 3.432 ns/day, 6.994 hours/ns, 39.719 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.614 | 24.614 | 24.614 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38829 | 0.38829 | 0.38829 | 0.0 | 1.54 Other | | 0.0612 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618558 ave 618558 max 618558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618558 Ave neighs/atom = 154.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.957665223884, Press = -13.3708572545288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13802.933 -13802.933 -13975.845 -13975.845 334.50932 334.50932 48655.66 48655.66 -569.38699 -569.38699 7000 -13800.429 -13800.429 -13973.461 -13973.461 334.74315 334.74315 48703.643 48703.643 -1065.1752 -1065.1752 Loop time of 24.505 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.808 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.94 | 23.94 | 23.94 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17292 | 0.17292 | 0.17292 | 0.0 | 0.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3305 | 0.3305 | 0.3305 | 0.0 | 1.35 Other | | 0.06116 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618322 ave 618322 max 618322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618322 Ave neighs/atom = 154.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.37704255897, Press = 4.82143681449738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13800.429 -13800.429 -13973.461 -13973.461 334.74315 334.74315 48703.643 48703.643 -1065.1752 -1065.1752 8000 -13804.716 -13804.716 -13976.79 -13976.79 332.88896 332.88896 48692.338 48692.338 -1530.8514 -1530.8514 Loop time of 24.3291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.551 ns/day, 6.758 hours/ns, 41.103 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.839 | 23.839 | 23.839 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30642 | 0.30642 | 0.30642 | 0.0 | 1.26 Other | | 0.06102 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617716 ave 617716 max 617716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617716 Ave neighs/atom = 154.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.093709998588, Press = 8.20535612090312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13804.716 -13804.716 -13976.79 -13976.79 332.88896 332.88896 48692.338 48692.338 -1530.8514 -1530.8514 9000 -13801.627 -13801.627 -13971.995 -13971.995 329.58716 329.58716 48680.607 48680.607 -416.84029 -416.84029 Loop time of 24.4608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.532 ns/day, 6.795 hours/ns, 40.882 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.897 | 23.897 | 23.897 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092903 | 0.092903 | 0.092903 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44956 | 0.44956 | 0.44956 | 0.0 | 1.84 Other | | 0.02112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617580 ave 617580 max 617580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617580 Ave neighs/atom = 154.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.467097747635, Press = -1.87385097829805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13801.627 -13801.627 -13971.995 -13971.995 329.58716 329.58716 48680.607 48680.607 -416.84029 -416.84029 10000 -13794.9 -13794.9 -13970.73 -13970.73 340.15623 340.15623 48751.088 48751.088 -1660.3579 -1660.3579 Loop time of 24.2843 on 1 procs for 1000 steps with 4000 atoms Performance: 3.558 ns/day, 6.746 hours/ns, 41.179 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.803 | 23.803 | 23.803 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11216 | 0.11216 | 0.11216 | 0.0 | 0.46 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30822 | 0.30822 | 0.30822 | 0.0 | 1.27 Other | | 0.06114 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618240 ave 618240 max 618240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618240 Ave neighs/atom = 154.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.548248088547, Press = -7.15731011199725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13794.9 -13794.9 -13970.73 -13970.73 340.15623 340.15623 48751.088 48751.088 -1660.3579 -1660.3579 11000 -13802.9 -13802.9 -13977.344 -13977.344 337.47255 337.47255 48648.165 48648.165 -302.93198 -302.93198 Loop time of 24.5278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.523 ns/day, 6.813 hours/ns, 40.770 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.144 | 24.144 | 24.144 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052877 | 0.052877 | 0.052877 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30961 | 0.30961 | 0.30961 | 0.0 | 1.26 Other | | 0.02116 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616786 ave 616786 max 616786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616786 Ave neighs/atom = 154.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.762097262492, Press = -0.393392222138243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13802.9 -13802.9 -13977.344 -13977.344 337.47255 337.47255 48648.165 48648.165 -302.93198 -302.93198 12000 -13799.753 -13799.753 -13970.999 -13970.999 331.28653 331.28653 48661.394 48661.394 188.66187 188.66187 Loop time of 24.4078 on 1 procs for 1000 steps with 4000 atoms Performance: 3.540 ns/day, 6.780 hours/ns, 40.971 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.735 | 23.735 | 23.735 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1732 | 0.1732 | 0.1732 | 0.0 | 0.71 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43776 | 0.43776 | 0.43776 | 0.0 | 1.79 Other | | 0.0616 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618676 ave 618676 max 618676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618676 Ave neighs/atom = 154.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.522307104165, Press = -3.47846538403194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13799.753 -13799.753 -13970.999 -13970.999 331.28653 331.28653 48661.394 48661.394 188.66187 188.66187 13000 -13806.482 -13806.482 -13974.979 -13974.979 325.96907 325.96907 48706.51 48706.51 -1757.5526 -1757.5526 Loop time of 26.1798 on 1 procs for 1000 steps with 4000 atoms Performance: 3.300 ns/day, 7.272 hours/ns, 38.197 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.578 | 25.578 | 25.578 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1325 | 0.1325 | 0.1325 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44781 | 0.44781 | 0.44781 | 0.0 | 1.71 Other | | 0.0212 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618814 ave 618814 max 618814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618814 Ave neighs/atom = 154.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.283520396802, Press = -8.79335732385326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13806.482 -13806.482 -13974.979 -13974.979 325.96907 325.96907 48706.51 48706.51 -1757.5526 -1757.5526 14000 -13803.029 -13803.029 -13974.069 -13974.069 330.88785 330.88785 48710.772 48710.772 -1358.3326 -1358.3326 Loop time of 29.4679 on 1 procs for 1000 steps with 4000 atoms Performance: 2.932 ns/day, 8.186 hours/ns, 33.935 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.823 | 28.823 | 28.823 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.163 | 0.163 | 0.163 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42002 | 0.42002 | 0.42002 | 0.0 | 1.43 Other | | 0.06141 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617284 ave 617284 max 617284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617284 Ave neighs/atom = 154.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271920993197, Press = -4.85682906509087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13803.029 -13803.029 -13974.069 -13974.069 330.88785 330.88785 48710.772 48710.772 -1358.3326 -1358.3326 15000 -13800.849 -13800.849 -13973.737 -13973.737 334.46494 334.46494 48722.305 48722.305 -1808.8957 -1808.8957 Loop time of 32.0553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.695 ns/day, 8.904 hours/ns, 31.196 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.39 | 31.39 | 31.39 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46887 | 0.46887 | 0.46887 | 0.0 | 1.46 Other | | 0.04149 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617616 ave 617616 max 617616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617616 Ave neighs/atom = 154.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352208324795, Press = -0.89180886155693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13800.849 -13800.849 -13973.737 -13973.737 334.46494 334.46494 48722.305 48722.305 -1808.8957 -1808.8957 16000 -13809.764 -13809.764 -13981.663 -13981.663 332.54969 332.54969 48647.201 48647.201 -1114.8348 -1114.8348 Loop time of 34.7671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.658 hours/ns, 28.763 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.086 | 34.086 | 34.086 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11349 | 0.11349 | 0.11349 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50623 | 0.50623 | 0.50623 | 0.0 | 1.46 Other | | 0.06138 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617078 ave 617078 max 617078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617078 Ave neighs/atom = 154.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.267293754618, Press = -0.35738844910945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13809.764 -13809.764 -13981.663 -13981.663 332.54969 332.54969 48647.201 48647.201 -1114.8348 -1114.8348 17000 -13798.913 -13798.913 -13971.389 -13971.389 333.66576 333.66576 48686.57 48686.57 -315.92916 -315.92916 Loop time of 33.9306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.425 hours/ns, 29.472 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.219 | 33.219 | 33.219 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11394 | 0.11394 | 0.11394 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53638 | 0.53638 | 0.53638 | 0.0 | 1.58 Other | | 0.06127 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618402 ave 618402 max 618402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618402 Ave neighs/atom = 154.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18674572813, Press = 1.17403985634276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13798.913 -13798.913 -13971.389 -13971.389 333.66576 333.66576 48686.57 48686.57 -315.92916 -315.92916 18000 -13803.139 -13803.139 -13976.281 -13976.281 334.95594 334.95594 48662.779 48662.779 -508.59506 -508.59506 Loop time of 33.5891 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.330 hours/ns, 29.772 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.039 | 33.039 | 33.039 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12454 | 0.12454 | 0.12454 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34462 | 0.34462 | 0.34462 | 0.0 | 1.03 Other | | 0.08114 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617880 ave 617880 max 617880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617880 Ave neighs/atom = 154.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.042286095077, Press = -1.54957446951987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13803.139 -13803.139 -13976.281 -13976.281 334.95594 334.95594 48662.779 48662.779 -508.59506 -508.59506 19000 -13806.799 -13806.799 -13975.068 -13975.068 325.52828 325.52828 48693.049 48693.049 -1396.6168 -1396.6168 Loop time of 31.7593 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.822 hours/ns, 31.487 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.027 | 31.027 | 31.027 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16394 | 0.16394 | 0.16394 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.5038 | 0.5038 | 0.5038 | 0.0 | 1.59 Other | | 0.06402 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618624 ave 618624 max 618624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618624 Ave neighs/atom = 154.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919134787498, Press = -0.0357527639986906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13806.799 -13806.799 -13975.068 -13975.068 325.52828 325.52828 48693.049 48693.049 -1396.6168 -1396.6168 20000 -13801.604 -13801.604 -13973.127 -13973.127 331.82277 331.82277 48699.059 48699.059 -1154.8483 -1154.8483 Loop time of 32.0104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.699 ns/day, 8.892 hours/ns, 31.240 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.332 | 31.332 | 31.332 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40515 | 0.40515 | 0.40515 | 0.0 | 1.27 Other | | 0.08134 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617832 ave 617832 max 617832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617832 Ave neighs/atom = 154.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910785988106, Press = 0.31334038527307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13801.604 -13801.604 -13973.127 -13973.127 331.82277 331.82277 48699.059 48699.059 -1154.8483 -1154.8483 21000 -13800.801 -13800.801 -13972.507 -13972.507 332.17809 332.17809 48659.609 48659.609 113.80077 113.80077 Loop time of 29.2685 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.130 hours/ns, 34.166 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.739 | 28.739 | 28.739 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07337 | 0.07337 | 0.07337 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4354 | 0.4354 | 0.4354 | 0.0 | 1.49 Other | | 0.02113 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617484 ave 617484 max 617484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617484 Ave neighs/atom = 154.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.952983137217, Press = 2.4709261874336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13800.801 -13800.801 -13972.507 -13972.507 332.17809 332.17809 48659.609 48659.609 113.80077 113.80077 22000 -13802.926 -13802.926 -13976.775 -13976.775 336.32192 336.32192 48627.262 48627.262 245.89202 245.89202 Loop time of 29.4339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.935 ns/day, 8.176 hours/ns, 33.974 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.936 | 28.936 | 28.936 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053248 | 0.053248 | 0.053248 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.383 | 0.383 | 0.383 | 0.0 | 1.30 Other | | 0.06122 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618604 ave 618604 max 618604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618604 Ave neighs/atom = 154.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.053073022624, Press = -0.324236762168459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13802.926 -13802.926 -13976.775 -13976.775 336.32192 336.32192 48627.262 48627.262 245.89202 245.89202 23000 -13804.524 -13804.524 -13977.228 -13977.228 334.10664 334.10664 48664.972 48664.972 -924.48465 -924.48465 Loop time of 29.1998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.959 ns/day, 8.111 hours/ns, 34.247 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.648 | 28.648 | 28.648 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073994 | 0.073994 | 0.073994 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43612 | 0.43612 | 0.43612 | 0.0 | 1.49 Other | | 0.04122 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619106 ave 619106 max 619106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619106 Ave neighs/atom = 154.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139451237209, Press = -1.37398623706819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13804.524 -13804.524 -13977.228 -13977.228 334.10664 334.10664 48664.972 48664.972 -924.48465 -924.48465 24000 -13795.05 -13795.05 -13972.508 -13972.508 343.30476 343.30476 48681.69 48681.69 -317.18431 -317.18431 Loop time of 27.566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.134 ns/day, 7.657 hours/ns, 36.277 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.045 | 27.045 | 27.045 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13436 | 0.13436 | 0.13436 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36555 | 0.36555 | 0.36555 | 0.0 | 1.33 Other | | 0.02121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618408 ave 618408 max 618408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618408 Ave neighs/atom = 154.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250238590994, Press = -4.02613634731642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13795.05 -13795.05 -13972.508 -13972.508 343.30476 343.30476 48681.69 48681.69 -317.18431 -317.18431 25000 -13803.072 -13803.072 -13976.848 -13976.848 336.18046 336.18046 48635.811 48635.811 71.601395 71.601395 Loop time of 26.973 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.074 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.452 | 26.452 | 26.452 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093246 | 0.093246 | 0.093246 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36609 | 0.36609 | 0.36609 | 0.0 | 1.36 Other | | 0.06125 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618006 ave 618006 max 618006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618006 Ave neighs/atom = 154.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.249884755158, Press = -0.453088289080773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13803.072 -13803.072 -13976.848 -13976.848 336.18046 336.18046 48635.811 48635.811 71.601395 71.601395 26000 -13802.766 -13802.766 -13973.67 -13973.67 330.62504 330.62504 48628.728 48628.728 688.06256 688.06256 Loop time of 24.4571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.533 ns/day, 6.794 hours/ns, 40.888 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.904 | 23.904 | 23.904 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41876 | 0.41876 | 0.41876 | 0.0 | 1.71 Other | | 0.02116 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618628 ave 618628 max 618628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618628 Ave neighs/atom = 154.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.327217378632, Press = -2.16796788595587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13802.766 -13802.766 -13973.67 -13973.67 330.62504 330.62504 48628.728 48628.728 688.06256 688.06256 27000 -13800.982 -13800.982 -13972.199 -13972.199 331.23057 331.23057 48673.211 48673.211 -201.3606 -201.3606 Loop time of 24.7311 on 1 procs for 1000 steps with 4000 atoms Performance: 3.494 ns/day, 6.870 hours/ns, 40.435 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.241 | 24.241 | 24.241 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33577 | 0.33577 | 0.33577 | 0.0 | 1.36 Other | | 0.0213 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618886 ave 618886 max 618886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618886 Ave neighs/atom = 154.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.339637252245, Press = -1.91364601060872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13800.982 -13800.982 -13972.199 -13972.199 331.23057 331.23057 48673.211 48673.211 -201.3606 -201.3606 28000 -13803.987 -13803.987 -13974.385 -13974.385 329.64696 329.64696 48606.525 48606.525 1438.0651 1438.0651 Loop time of 22.8826 on 1 procs for 1000 steps with 4000 atoms Performance: 3.776 ns/day, 6.356 hours/ns, 43.701 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.432 | 22.432 | 22.432 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08287 | 0.08287 | 0.08287 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3264 | 0.3264 | 0.3264 | 0.0 | 1.43 Other | | 0.04095 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618334 ave 618334 max 618334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618334 Ave neighs/atom = 154.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.416942839891, Press = -2.44358532119102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13803.987 -13803.987 -13974.385 -13974.385 329.64696 329.64696 48606.525 48606.525 1438.0651 1438.0651 29000 -13805.388 -13805.388 -13978.158 -13978.158 334.23494 334.23494 48546.638 48546.638 2233.5218 2233.5218 Loop time of 22.9059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.772 ns/day, 6.363 hours/ns, 43.657 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.425 | 22.425 | 22.425 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083208 | 0.083208 | 0.083208 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35666 | 0.35666 | 0.35666 | 0.0 | 1.56 Other | | 0.04141 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619580 ave 619580 max 619580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619580 Ave neighs/atom = 154.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443659278299, Press = -0.85896848066957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13805.388 -13805.388 -13978.158 -13978.158 334.23494 334.23494 48546.638 48546.638 2233.5218 2233.5218 30000 -13795.224 -13795.224 -13972.252 -13972.252 342.47347 342.47347 48667.657 48667.657 5.0740898 5.0740898 Loop time of 20.8421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.145 ns/day, 5.789 hours/ns, 47.980 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.401 | 20.401 | 20.401 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073928 | 0.073928 | 0.073928 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32611 | 0.32611 | 0.32611 | 0.0 | 1.56 Other | | 0.04121 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621050 ave 621050 max 621050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621050 Ave neighs/atom = 155.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.484205347043, Press = -1.70422700354199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13795.224 -13795.224 -13972.252 -13972.252 342.47347 342.47347 48667.657 48667.657 5.0740898 5.0740898 31000 -13804.994 -13804.994 -13975.847 -13975.847 330.52577 330.52577 48653.759 48653.759 -419.99399 -419.99399 Loop time of 20.3113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.254 ns/day, 5.642 hours/ns, 49.234 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.891 | 19.891 | 19.891 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1335 | 0.1335 | 0.1335 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26585 | 0.26585 | 0.26585 | 0.0 | 1.31 Other | | 0.0212 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618320 ave 618320 max 618320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618320 Ave neighs/atom = 154.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.513354915857, Press = -4.40653322586017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13804.994 -13804.994 -13975.847 -13975.847 330.52577 330.52577 48653.759 48653.759 -419.99399 -419.99399 32000 -13797.943 -13797.943 -13970.221 -13970.221 333.2834 333.2834 48674.674 48674.674 65.855988 65.855988 Loop time of 22.7534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.797 ns/day, 6.320 hours/ns, 43.950 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.372 | 22.372 | 22.372 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073414 | 0.073414 | 0.073414 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22627 | 0.22627 | 0.22627 | 0.0 | 0.99 Other | | 0.08145 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618782 ave 618782 max 618782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618782 Ave neighs/atom = 154.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.579646801995, Press = -1.37923267788329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13797.943 -13797.943 -13970.221 -13970.221 333.2834 333.2834 48674.674 48674.674 65.855988 65.855988 33000 -13806.716 -13806.716 -13975.796 -13975.796 327.0961 327.0961 48692.281 48692.281 -1331.5237 -1331.5237 Loop time of 24.2606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.561 ns/day, 6.739 hours/ns, 41.219 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.822 | 23.822 | 23.822 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072931 | 0.072931 | 0.072931 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3147 | 0.3147 | 0.3147 | 0.0 | 1.30 Other | | 0.05129 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618216 ave 618216 max 618216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618216 Ave neighs/atom = 154.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.597534695696, Press = -1.35794721879131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13806.716 -13806.716 -13975.796 -13975.796 327.0961 327.0961 48692.281 48692.281 -1331.5237 -1331.5237 34000 -13799.587 -13799.587 -13975.884 -13975.884 341.05774 341.05774 48653.156 48653.156 -212.06668 -212.06668 Loop time of 24.2654 on 1 procs for 1000 steps with 4000 atoms Performance: 3.561 ns/day, 6.740 hours/ns, 41.211 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.818 | 23.818 | 23.818 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072344 | 0.072344 | 0.072344 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3126 | 0.3126 | 0.3126 | 0.0 | 1.29 Other | | 0.06227 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617934 ave 617934 max 617934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617934 Ave neighs/atom = 154.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.625864263862, Press = -0.771970882347139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13799.587 -13799.587 -13975.884 -13975.884 341.05774 341.05774 48653.156 48653.156 -212.06668 -212.06668 35000 -13799.915 -13799.915 -13970.906 -13970.906 330.79435 330.79435 48669.669 48669.669 33.870511 33.870511 Loop time of 24.0261 on 1 procs for 1000 steps with 4000 atoms Performance: 3.596 ns/day, 6.674 hours/ns, 41.621 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.571 | 23.571 | 23.571 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07197 | 0.07197 | 0.07197 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34225 | 0.34225 | 0.34225 | 0.0 | 1.42 Other | | 0.04102 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618626 ave 618626 max 618626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618626 Ave neighs/atom = 154.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.612828371881, Press = -2.14416923156591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13799.915 -13799.915 -13970.906 -13970.906 330.79435 330.79435 48669.669 48669.669 33.870511 33.870511 36000 -13807.794 -13807.794 -13979.167 -13979.167 331.53342 331.53342 48616.586 48616.586 -63.649168 -63.649168 Loop time of 23.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.601 ns/day, 6.664 hours/ns, 41.680 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.616 | 23.616 | 23.616 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092302 | 0.092302 | 0.092302 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24261 | 0.24261 | 0.24261 | 0.0 | 1.01 Other | | 0.04107 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618254 ave 618254 max 618254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618254 Ave neighs/atom = 154.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.58640893809, Press = -0.737976073934639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13807.794 -13807.794 -13979.167 -13979.167 331.53342 331.53342 48616.586 48616.586 -63.649168 -63.649168 37000 -13798.419 -13798.419 -13972.352 -13972.352 336.4851 336.4851 48626.595 48626.595 1076.4707 1076.4707 Loop time of 24.1505 on 1 procs for 1000 steps with 4000 atoms Performance: 3.578 ns/day, 6.708 hours/ns, 41.407 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.652 | 23.652 | 23.652 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095117 | 0.095117 | 0.095117 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34251 | 0.34251 | 0.34251 | 0.0 | 1.42 Other | | 0.06093 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619144 ave 619144 max 619144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619144 Ave neighs/atom = 154.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.558529268025, Press = 0.263862043095615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13798.419 -13798.419 -13972.352 -13972.352 336.4851 336.4851 48626.595 48626.595 1076.4707 1076.4707 38000 -13803.73 -13803.73 -13973.219 -13973.219 327.8863 327.8863 48610.503 48610.503 1565.2307 1565.2307 Loop time of 24.2118 on 1 procs for 1000 steps with 4000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.302 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.805 | 23.805 | 23.805 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 0.55 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25377 | 0.25377 | 0.25377 | 0.0 | 1.05 Other | | 0.02087 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618956 ave 618956 max 618956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618956 Ave neighs/atom = 154.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561545365188, Press = 0.740908877043309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13803.73 -13803.73 -13973.219 -13973.219 327.8863 327.8863 48610.503 48610.503 1565.2307 1565.2307 39000 -13809.441 -13809.441 -13977.972 -13977.972 326.03484 326.03484 48613.008 48613.008 308.6459 308.6459 Loop time of 24.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 3.597 ns/day, 6.672 hours/ns, 41.632 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.474 | 23.474 | 23.474 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18258 | 0.18258 | 0.18258 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34289 | 0.34289 | 0.34289 | 0.0 | 1.43 Other | | 0.02104 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619936 ave 619936 max 619936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619936 Ave neighs/atom = 154.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.550198487681, Press = -0.313856854223833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13809.441 -13809.441 -13977.972 -13977.972 326.03484 326.03484 48613.008 48613.008 308.6459 308.6459 40000 -13798.871 -13798.871 -13974 -13974 338.79786 338.79786 48628.797 48628.797 820.8148 820.8148 Loop time of 24.1562 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.397 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.638 | 23.638 | 23.638 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 0.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32248 | 0.32248 | 0.32248 | 0.0 | 1.33 Other | | 0.02082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619532 ave 619532 max 619532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619532 Ave neighs/atom = 154.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.522318141281, Press = -1.04392113201696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13798.871 -13798.871 -13974 -13974 338.79786 338.79786 48628.797 48628.797 820.8148 820.8148 41000 -13805.966 -13805.966 -13976.829 -13976.829 330.54626 330.54626 48620.15 48620.15 503.51652 503.51652 Loop time of 22.5853 on 1 procs for 1000 steps with 4000 atoms Performance: 3.825 ns/day, 6.274 hours/ns, 44.277 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.208 | 22.208 | 22.208 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092241 | 0.092241 | 0.092241 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26419 | 0.26419 | 0.26419 | 0.0 | 1.17 Other | | 0.02092 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619460 ave 619460 max 619460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619460 Ave neighs/atom = 154.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.491297158378, Press = -2.05222307565699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13805.966 -13805.966 -13976.829 -13976.829 330.54626 330.54626 48620.15 48620.15 503.51652 503.51652 42000 -13796.897 -13796.897 -13970.774 -13970.774 336.37539 336.37539 48630.8 48630.8 1432.2179 1432.2179 Loop time of 19.1213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.298 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.786 | 18.786 | 18.786 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052441 | 0.052441 | 0.052441 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26232 | 0.26232 | 0.26232 | 0.0 | 1.37 Other | | 0.02091 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619832 ave 619832 max 619832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619832 Ave neighs/atom = 154.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.5065605806, Press = -0.475988605946051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13796.897 -13796.897 -13970.774 -13970.774 336.37539 336.37539 48630.8 48630.8 1432.2179 1432.2179 43000 -13804.706 -13804.706 -13976.414 -13976.414 332.18047 332.18047 48622.778 48622.778 514.41822 514.41822 Loop time of 19.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.399 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.711 | 18.711 | 18.711 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091462 | 0.091462 | 0.091462 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26112 | 0.26112 | 0.26112 | 0.0 | 1.37 Other | | 0.0207 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619418 ave 619418 max 619418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619418 Ave neighs/atom = 154.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.535062403181, Press = 0.532512480544085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13804.706 -13804.706 -13976.414 -13976.414 332.18047 332.18047 48622.778 48622.778 514.41822 514.41822 44000 -13797.875 -13797.875 -13975.764 -13975.764 344.13837 344.13837 48675.368 48675.368 -489.23668 -489.23668 Loop time of 18.7867 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.219 hours/ns, 53.229 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091744 | 0.091744 | 0.091744 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24349 | 0.24349 | 0.24349 | 0.0 | 1.30 Other | | 0.0409 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619438 ave 619438 max 619438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619438 Ave neighs/atom = 154.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.544402698614, Press = 0.287951113890706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13797.875 -13797.875 -13975.764 -13975.764 344.13837 344.13837 48675.368 48675.368 -489.23668 -489.23668 45000 -13804.023 -13804.023 -13978.184 -13978.184 336.92734 336.92734 48630.477 48630.477 -31.099209 -31.099209 Loop time of 23.6912 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.581 hours/ns, 42.210 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.199 | 23.199 | 23.199 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32029 | 0.32029 | 0.32029 | 0.0 | 1.35 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618394 ave 618394 max 618394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618394 Ave neighs/atom = 154.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.536441713562, Press = 0.76420457745103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13804.023 -13804.023 -13978.184 -13978.184 336.92734 336.92734 48630.477 48630.477 -31.099209 -31.099209 46000 -13801.21 -13801.21 -13975.008 -13975.008 336.22431 336.22431 48641.148 48641.148 441.5736 441.5736 Loop time of 23.7289 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.143 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.235 | 23.235 | 23.235 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13118 | 0.13118 | 0.13118 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32238 | 0.32238 | 0.32238 | 0.0 | 1.36 Other | | 0.04038 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619192 ave 619192 max 619192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619192 Ave neighs/atom = 154.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.515136383825, Press = -0.0866257951249154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13801.21 -13801.21 -13975.008 -13975.008 336.22431 336.22431 48641.148 48641.148 441.5736 441.5736 47000 -13807.938 -13807.938 -13976.943 -13976.943 326.95222 326.95222 48630.267 48630.267 62.062156 62.062156 Loop time of 23.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.620 ns/day, 6.630 hours/ns, 41.900 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.335 | 23.335 | 23.335 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38019 | 0.38019 | 0.38019 | 0.0 | 1.59 Other | | 0.04064 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619062 ave 619062 max 619062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619062 Ave neighs/atom = 154.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.460161981099, Press = -1.34123136830882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13807.938 -13807.938 -13976.943 -13976.943 326.95222 326.95222 48630.267 48630.267 62.062156 62.062156 48000 -13800.653 -13800.653 -13972.568 -13972.568 332.58112 332.58112 48684.245 48684.245 -665.14777 -665.14777 Loop time of 23.7691 on 1 procs for 1000 steps with 4000 atoms Performance: 3.635 ns/day, 6.603 hours/ns, 42.071 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.176 | 23.176 | 23.176 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40098 | 0.40098 | 0.40098 | 0.0 | 1.69 Other | | 0.06073 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619162 ave 619162 max 619162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619162 Ave neighs/atom = 154.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45471351098, Press = -0.569701138697851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13800.653 -13800.653 -13972.568 -13972.568 332.58112 332.58112 48684.245 48684.245 -665.14777 -665.14777 49000 -13802.93 -13802.93 -13976.815 -13976.815 336.39134 336.39134 48621.049 48621.049 355.12423 355.12423 Loop time of 23.7004 on 1 procs for 1000 steps with 4000 atoms Performance: 3.646 ns/day, 6.583 hours/ns, 42.193 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.309 | 23.309 | 23.309 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091081 | 0.091081 | 0.091081 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25996 | 0.25996 | 0.25996 | 0.0 | 1.10 Other | | 0.04071 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617910 ave 617910 max 617910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617910 Ave neighs/atom = 154.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.424261584911, Press = -1.81336674536781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13802.93 -13802.93 -13976.815 -13976.815 336.39134 336.39134 48621.049 48621.049 355.12423 355.12423 50000 -13802.106 -13802.106 -13974.428 -13974.428 333.36708 333.36708 48670.605 48670.605 -526.65894 -526.65894 Loop time of 23.9036 on 1 procs for 1000 steps with 4000 atoms Performance: 3.615 ns/day, 6.640 hours/ns, 41.835 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.351 | 23.351 | 23.351 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42077 | 0.42077 | 0.42077 | 0.0 | 1.76 Other | | 0.02062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619224 ave 619224 max 619224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619224 Ave neighs/atom = 154.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405580129924, Press = -2.2590860036083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13802.106 -13802.106 -13974.428 -13974.428 333.36708 333.36708 48670.605 48670.605 -526.65894 -526.65894 51000 -13803.083 -13803.083 -13976.762 -13976.762 335.99445 335.99445 48576.959 48576.959 1796.7218 1796.7218 Loop time of 23.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 3.645 ns/day, 6.585 hours/ns, 42.183 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.175 | 23.175 | 23.175 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090822 | 0.090822 | 0.090822 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41969 | 0.41969 | 0.41969 | 0.0 | 1.77 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618458 ave 618458 max 618458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618458 Ave neighs/atom = 154.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.398299807553, Press = -1.48201059814986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13803.083 -13803.083 -13976.762 -13976.762 335.99445 335.99445 48576.959 48576.959 1796.7218 1796.7218 52000 -13806.441 -13806.441 -13978.06 -13978.06 332.00841 332.00841 48591.688 48591.688 940.40378 940.40378 Loop time of 23.7415 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.595 hours/ns, 42.120 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.247 | 23.247 | 23.247 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17102 | 0.17102 | 0.17102 | 0.0 | 0.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23954 | 0.23954 | 0.23954 | 0.0 | 1.01 Other | | 0.08376 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620590 ave 620590 max 620590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620590 Ave neighs/atom = 155.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.389352079637, Press = -0.452074535913462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13806.441 -13806.441 -13978.06 -13978.06 332.00841 332.00841 48591.688 48591.688 940.40378 940.40378 53000 -13798.839 -13798.839 -13968.937 -13968.937 329.06587 329.06587 48706.389 48706.389 -253.96187 -253.96187 Loop time of 23.8999 on 1 procs for 1000 steps with 4000 atoms Performance: 3.615 ns/day, 6.639 hours/ns, 41.841 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.483 | 23.483 | 23.483 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091265 | 0.091265 | 0.091265 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28105 | 0.28105 | 0.28105 | 0.0 | 1.18 Other | | 0.04407 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620142 ave 620142 max 620142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620142 Ave neighs/atom = 155.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.367151621656, Press = -0.524578296916568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13798.839 -13798.839 -13968.937 -13968.937 329.06587 329.06587 48706.389 48706.389 -253.96187 -253.96187 54000 -13798.374 -13798.374 -13972.743 -13972.743 337.32901 337.32901 48705.485 48705.485 -1166.123 -1166.123 Loop time of 23.6075 on 1 procs for 1000 steps with 4000 atoms Performance: 3.660 ns/day, 6.558 hours/ns, 42.359 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.977 | 22.977 | 22.977 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.171 | 0.171 | 0.171 | 0.0 | 0.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41936 | 0.41936 | 0.41936 | 0.0 | 1.78 Other | | 0.04058 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617744 ave 617744 max 617744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617744 Ave neighs/atom = 154.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.373202035204, Press = -0.00921584001512275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13798.374 -13798.374 -13972.743 -13972.743 337.32901 337.32901 48705.485 48705.485 -1166.123 -1166.123 55000 -13805.195 -13805.195 -13977.212 -13977.212 332.77972 332.77972 48668.433 48668.433 -1038.1161 -1038.1161 Loop time of 23.5212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.673 ns/day, 6.534 hours/ns, 42.515 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.089 | 23.089 | 23.089 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070547 | 0.070547 | 0.070547 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3407 | 0.3407 | 0.3407 | 0.0 | 1.45 Other | | 0.02071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617408 ave 617408 max 617408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617408 Ave neighs/atom = 154.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369562387074, Press = -0.926695767083839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13805.195 -13805.195 -13977.212 -13977.212 332.77972 332.77972 48668.433 48668.433 -1038.1161 -1038.1161 56000 -13804.714 -13804.714 -13975.022 -13975.022 329.47241 329.47241 48651.104 48651.104 -53.244097 -53.244097 Loop time of 23.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.582 hours/ns, 42.206 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.322 | 23.322 | 23.322 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05083 | 0.05083 | 0.05083 | 0.0 | 0.21 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.28012 | 0.28012 | 0.28012 | 0.0 | 1.18 Other | | 0.04059 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618472 ave 618472 max 618472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618472 Ave neighs/atom = 154.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36465358105, Press = -0.780902755966584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13804.714 -13804.714 -13975.022 -13975.022 329.47241 329.47241 48651.104 48651.104 -53.244097 -53.244097 57000 -13803.011 -13803.011 -13972.979 -13972.979 328.81381 328.81381 48735.323 48735.323 -1913.9326 -1913.9326 Loop time of 23.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.129 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.385 | 23.385 | 23.385 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2199 | 0.2199 | 0.2199 | 0.0 | 0.93 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618910 ave 618910 max 618910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618910 Ave neighs/atom = 154.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369741153863, Press = -0.875895984729034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13803.011 -13803.011 -13972.979 -13972.979 328.81381 328.81381 48735.323 48735.323 -1913.9326 -1913.9326 58000 -13795.465 -13795.465 -13970.659 -13970.659 338.92361 338.92361 48743.607 48743.607 -1665.9918 -1665.9918 Loop time of 23.5676 on 1 procs for 1000 steps with 4000 atoms Performance: 3.666 ns/day, 6.547 hours/ns, 42.431 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.935 | 22.935 | 22.935 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41954 | 0.41954 | 0.41954 | 0.0 | 1.78 Other | | 0.1023 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617090 ave 617090 max 617090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617090 Ave neighs/atom = 154.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383362410506, Press = -0.0524731287114275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13795.465 -13795.465 -13970.659 -13970.659 338.92361 338.92361 48743.607 48743.607 -1665.9918 -1665.9918 59000 -13805.855 -13805.855 -13976.447 -13976.447 330.02033 330.02033 48681.383 48681.383 -1135.9165 -1135.9165 Loop time of 22.5093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.838 ns/day, 6.253 hours/ns, 44.426 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.041 | 22.041 | 22.041 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28981 | 0.28981 | 0.28981 | 0.0 | 1.29 Other | | 0.04057 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616720 ave 616720 max 616720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616720 Ave neighs/atom = 154.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40509263761, Press = -0.252317294597659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13805.855 -13805.855 -13976.447 -13976.447 330.02033 330.02033 48681.383 48681.383 -1135.9165 -1135.9165 60000 -13799.154 -13799.154 -13973.186 -13973.186 336.6781 336.6781 48648.779 48648.779 411.50003 411.50003 Loop time of 23.8356 on 1 procs for 1000 steps with 4000 atoms Performance: 3.625 ns/day, 6.621 hours/ns, 41.954 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.463 | 23.463 | 23.463 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051258 | 0.051258 | 0.051258 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2809 | 0.2809 | 0.2809 | 0.0 | 1.18 Other | | 0.04084 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617582 ave 617582 max 617582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617582 Ave neighs/atom = 154.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.43777966063, Press = -0.334388100662313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13799.154 -13799.154 -13973.186 -13973.186 336.6781 336.6781 48648.779 48648.779 411.50003 411.50003 61000 -13805.029 -13805.029 -13977.756 -13977.756 334.15145 334.15145 48625.146 48625.146 260.79945 260.79945 Loop time of 20.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.116 ns/day, 5.831 hours/ns, 47.637 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.701 | 20.701 | 20.701 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07066 | 0.07066 | 0.07066 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19959 | 0.19959 | 0.19959 | 0.0 | 0.95 Other | | 0.02044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618892 ave 618892 max 618892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618892 Ave neighs/atom = 154.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.437931749422, Press = -0.412517261517478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13805.029 -13805.029 -13977.756 -13977.756 334.15145 334.15145 48625.146 48625.146 260.79945 260.79945 62000 -13806.5 -13806.5 -13977.615 -13977.615 331.03459 331.03459 48552.416 48552.416 1971.174 1971.174 Loop time of 22.9055 on 1 procs for 1000 steps with 4000 atoms Performance: 3.772 ns/day, 6.363 hours/ns, 43.658 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.461 | 22.461 | 22.461 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092137 | 0.092137 | 0.092137 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33178 | 0.33178 | 0.33178 | 0.0 | 1.45 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619420 ave 619420 max 619420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619420 Ave neighs/atom = 154.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400732276996, Press = -0.505954605985868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13806.5 -13806.5 -13977.615 -13977.615 331.03459 331.03459 48552.416 48552.416 1971.174 1971.174 63000 -13803.685 -13803.685 -13975.009 -13975.009 331.43825 331.43825 48660.693 48660.693 -521.84337 -521.84337 Loop time of 22.9281 on 1 procs for 1000 steps with 4000 atoms Performance: 3.768 ns/day, 6.369 hours/ns, 43.615 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.436 | 22.436 | 22.436 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.111 | 0.111 | 0.111 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25992 | 0.25992 | 0.25992 | 0.0 | 1.13 Other | | 0.1208 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621204 ave 621204 max 621204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621204 Ave neighs/atom = 155.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.412497379342, Press = -1.25484168700108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13803.685 -13803.685 -13975.009 -13975.009 331.43825 331.43825 48660.693 48660.693 -521.84337 -521.84337 64000 -13797.495 -13797.495 -13970.398 -13970.398 334.4934 334.4934 48683.714 48683.714 -105.48742 -105.48742 Loop time of 25.5285 on 1 procs for 1000 steps with 4000 atoms Performance: 3.384 ns/day, 7.091 hours/ns, 39.172 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.989 | 24.989 | 24.989 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36809 | 0.36809 | 0.36809 | 0.0 | 1.44 Other | | 0.0406 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618466 ave 618466 max 618466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618466 Ave neighs/atom = 154.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.418655900507, Press = -0.566749583205324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13797.495 -13797.495 -13970.398 -13970.398 334.4934 334.4934 48683.714 48683.714 -105.48742 -105.48742 65000 -13803.412 -13803.412 -13977.145 -13977.145 336.09825 336.09825 48636.182 48636.182 33.774369 33.774369 Loop time of 26.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 3.247 ns/day, 7.391 hours/ns, 37.583 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.099 | 26.099 | 26.099 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13046 | 0.13046 | 0.13046 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31813 | 0.31813 | 0.31813 | 0.0 | 1.20 Other | | 0.06029 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618126 ave 618126 max 618126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618126 Ave neighs/atom = 154.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440888076437, Press = -1.05944585129829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13803.412 -13803.412 -13977.145 -13977.145 336.09825 336.09825 48636.182 48636.182 33.774369 33.774369 66000 -13807.742 -13807.742 -13980.535 -13980.535 334.27953 334.27953 48627.266 48627.266 -772.88576 -772.88576 Loop time of 26.8541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.217 ns/day, 7.459 hours/ns, 37.238 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.267 | 26.267 | 26.267 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13267 | 0.13267 | 0.13267 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41477 | 0.41477 | 0.41477 | 0.0 | 1.54 Other | | 0.03997 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618904 ave 618904 max 618904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618904 Ave neighs/atom = 154.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.384402608964, Press = -0.821729846590156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13807.742 -13807.742 -13980.535 -13980.535 334.27953 334.27953 48627.266 48627.266 -772.88576 -772.88576 67000 -13799.941 -13799.941 -13973.483 -13973.483 335.72834 335.72834 48680.764 48680.764 -716.71463 -716.71463 Loop time of 26.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 3.312 ns/day, 7.246 hours/ns, 38.337 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.605 | 25.605 | 25.605 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18086 | 0.18086 | 0.18086 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27816 | 0.27816 | 0.27816 | 0.0 | 1.07 Other | | 0.02043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618740 ave 618740 max 618740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618740 Ave neighs/atom = 154.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.368806215983, Press = -0.88255143596668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13799.941 -13799.941 -13973.483 -13973.483 335.72834 335.72834 48680.764 48680.764 -716.71463 -716.71463 68000 -13805.655 -13805.655 -13976.46 -13976.46 330.43518 330.43518 48648.686 48648.686 -109.53169 -109.53169 Loop time of 25.2178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.426 ns/day, 7.005 hours/ns, 39.655 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.75 | 24.75 | 24.75 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3171 | 0.3171 | 0.3171 | 0.0 | 1.26 Other | | 0.04056 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617998 ave 617998 max 617998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617998 Ave neighs/atom = 154.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.367706728475, Press = -0.454543175170388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13805.655 -13805.655 -13976.46 -13976.46 330.43518 330.43518 48648.686 48648.686 -109.53169 -109.53169 69000 -13801.431 -13801.431 -13975.391 -13975.391 336.53745 336.53745 48651.272 48651.272 -165.98069 -165.98069 Loop time of 25.9972 on 1 procs for 1000 steps with 4000 atoms Performance: 3.323 ns/day, 7.221 hours/ns, 38.466 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.498 | 25.498 | 25.498 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09063 | 0.09063 | 0.09063 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33833 | 0.33833 | 0.33833 | 0.0 | 1.30 Other | | 0.07063 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618726 ave 618726 max 618726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618726 Ave neighs/atom = 154.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.382267641076, Press = -0.747662041413564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13801.431 -13801.431 -13975.391 -13975.391 336.53745 336.53745 48651.272 48651.272 -165.98069 -165.98069 70000 -13805.278 -13805.278 -13975.209 -13975.209 328.74171 328.74171 48631.746 48631.746 560.55773 560.55773 Loop time of 26.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.266 ns/day, 7.349 hours/ns, 37.798 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.882 | 25.882 | 25.882 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090725 | 0.090725 | 0.090725 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42277 | 0.42277 | 0.42277 | 0.0 | 1.60 Other | | 0.06077 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618602 ave 618602 max 618602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618602 Ave neighs/atom = 154.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.35367304824, Press = -1.43757089164034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13805.278 -13805.278 -13975.209 -13975.209 328.74171 328.74171 48631.746 48631.746 560.55773 560.55773 71000 -13801.053 -13801.053 -13969.78 -13969.78 326.4138 326.4138 48702.998 48702.998 -396.9197 -396.9197 Loop time of 25.5824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.377 ns/day, 7.106 hours/ns, 39.089 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.059 | 25.059 | 25.059 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093354 | 0.093354 | 0.093354 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35 | 0.35 | 0.35 | 0.0 | 1.37 Other | | 0.08048 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619338 ave 619338 max 619338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619338 Ave neighs/atom = 154.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.342990515781, Press = -0.816891398489739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13801.053 -13801.053 -13969.78 -13969.78 326.4138 326.4138 48702.998 48702.998 -396.9197 -396.9197 72000 -13808.051 -13808.051 -13980.971 -13980.971 334.52603 334.52603 48574.363 48574.363 991.55663 991.55663 Loop time of 25.9686 on 1 procs for 1000 steps with 4000 atoms Performance: 3.327 ns/day, 7.213 hours/ns, 38.508 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.579 | 25.579 | 25.579 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090864 | 0.090864 | 0.090864 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26851 | 0.26851 | 0.26851 | 0.0 | 1.03 Other | | 0.03043 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617772 ave 617772 max 617772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617772 Ave neighs/atom = 154.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 48649.7799387925 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0