# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619999974966049*${_u_distance} variable latticeconst_converted equal 3.619999974966049*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61999997496605 Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_000 pair_coeff * * Cu #=== END kim_interactions ==================================== 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 47437.9270158353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9270158353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9270158353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47437.927 47437.927 3411.9478 3411.9478 1000 -13845.487 -13845.487 -13996.629 -13996.629 292.39502 292.39502 48219.858 48219.858 -1098.1714 -1098.1714 Loop time of 84.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.572 hours/ns, 11.784 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.569 | 84.569 | 84.569 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068685 | 0.068685 | 0.068685 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18311 | 0.18311 | 0.18311 | 0.0 | 0.22 Other | | 0.03819 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13845.487 -13845.487 -13996.629 -13996.629 292.39502 292.39502 48219.858 48219.858 -1098.1714 -1098.1714 2000 -13858.776 -13858.776 -14006.649 -14006.649 286.07014 286.07014 48107.447 48107.447 905.88067 905.88067 Loop time of 87.8907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.414 hours/ns, 11.378 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.679 | 87.679 | 87.679 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037668 | 0.037668 | 0.037668 | 0.0 | 0.04 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.18 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310386.0 ave 310386 max 310386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310386 Ave neighs/atom = 77.596500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13858.776 -13858.776 -14006.649 -14006.649 286.07014 286.07014 48107.447 48107.447 905.88067 905.88067 3000 -13850.098 -13850.098 -14004.713 -14004.713 299.11382 299.11382 48177.026 48177.026 -530.15715 -530.15715 Loop time of 89.7041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.918 hours/ns, 11.148 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.438 | 89.438 | 89.438 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037553 | 0.037553 | 0.037553 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.19017 | 0.19017 | 0.19017 | 0.0 | 0.21 Other | | 0.0386 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310794.0 ave 310794 max 310794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310794 Ave neighs/atom = 77.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13850.098 -13850.098 -14004.713 -14004.713 299.11382 299.11382 48177.026 48177.026 -530.15715 -530.15715 4000 -13858.093 -13858.093 -14006.458 -14006.458 287.02322 287.02322 48125.739 48125.739 420.96345 420.96345 Loop time of 86.4406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.011 hours/ns, 11.569 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.174 | 86.174 | 86.174 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 0.04 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.1908 | 0.1908 | 0.1908 | 0.0 | 0.22 Other | | 0.0381 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310610.0 ave 310610 max 310610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310610 Ave neighs/atom = 77.652500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13858.093 -13858.093 -14006.458 -14006.458 287.02322 287.02322 48125.739 48125.739 420.96345 420.96345 5000 -13852.098 -13852.098 -14003.529 -14003.529 292.95504 292.95504 48179.04 48179.04 -811.35925 -811.35925 Loop time of 90.5771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.160 hours/ns, 11.040 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.292 | 90.292 | 90.292 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058796 | 0.058796 | 0.058796 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.20783 | 0.20783 | 0.20783 | 0.0 | 0.23 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310696.0 ave 310696 max 310696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310696 Ave neighs/atom = 77.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 298.706689091202, Press = -222.99140872695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13852.098 -13852.098 -14003.529 -14003.529 292.95504 292.95504 48179.04 48179.04 -811.35925 -811.35925 6000 -13854.037 -13854.037 -14006.808 -14006.808 295.54544 295.54544 48051.264 48051.264 2676.7337 2676.7337 Loop time of 89.4258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.841 hours/ns, 11.182 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.147 | 89.147 | 89.147 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039501 | 0.039501 | 0.039501 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.2213 | 0.2213 | 0.2213 | 0.0 | 0.25 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310396.0 ave 310396 max 310396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310396 Ave neighs/atom = 77.599000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.985626704186, Press = 18.0973140557949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13854.037 -13854.037 -14006.808 -14006.808 295.54544 295.54544 48051.264 48051.264 2676.7337 2676.7337 7000 -13855.946 -13855.946 -14007.559 -14007.559 293.30511 293.30511 48194.429 48194.429 -1516.0071 -1516.0071 Loop time of 87.2244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.229 hours/ns, 11.465 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.926 | 86.926 | 86.926 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20278 | 0.20278 | 0.20278 | 0.0 | 0.23 Other | | 0.05825 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310878.0 ave 310878 max 310878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310878 Ave neighs/atom = 77.719500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342703473429, Press = -21.3740497804627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13855.946 -13855.946 -14007.559 -14007.559 293.30511 293.30511 48194.429 48194.429 -1516.0071 -1516.0071 8000 -13849.538 -13849.538 -14003.558 -14003.558 297.96227 297.96227 48153.469 48153.469 130.49456 130.49456 Loop time of 85.8217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.839 hours/ns, 11.652 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.55 | 85.55 | 85.55 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071999 | 0.071999 | 0.071999 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18147 | 0.18147 | 0.18147 | 0.0 | 0.21 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310690.0 ave 310690 max 310690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310690 Ave neighs/atom = 77.672500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310651915472, Press = 3.51690176696375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13849.538 -13849.538 -14003.558 -14003.558 297.96227 297.96227 48153.469 48153.469 130.49456 130.49456 9000 -13852.758 -13852.758 -14006.164 -14006.164 296.77349 296.77349 48136.71 48136.71 364.29712 364.29712 Loop time of 88.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.595 hours/ns, 11.294 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.206 | 88.206 | 88.206 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057581 | 0.057581 | 0.057581 | 0.0 | 0.07 Output | 0.0001183 | 0.0001183 | 0.0001183 | 0.0 | 0.00 Modify | 0.25817 | 0.25817 | 0.25817 | 0.0 | 0.29 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310652.0 ave 310652 max 310652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310652 Ave neighs/atom = 77.663000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.446717348258, Press = -4.09651881934128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13852.758 -13852.758 -14006.164 -14006.164 296.77349 296.77349 48136.71 48136.71 364.29712 364.29712 10000 -13855.296 -13855.296 -14008.339 -14008.339 296.07115 296.07115 48178.202 48178.202 -1091.9465 -1091.9465 Loop time of 89.2105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.781 hours/ns, 11.209 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.946 | 88.946 | 88.946 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057824 | 0.057824 | 0.057824 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.18852 | 0.18852 | 0.18852 | 0.0 | 0.21 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310640.0 ave 310640 max 310640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310640 Ave neighs/atom = 77.660000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.440855337034, Press = -0.89873755369379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13855.296 -13855.296 -14008.339 -14008.339 296.07115 296.07115 48178.202 48178.202 -1091.9465 -1091.9465 11000 -13852.385 -13852.385 -14004.181 -14004.181 293.6593 293.6593 48137.492 48137.492 379.14831 379.14831 Loop time of 86.2427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.956 hours/ns, 11.595 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.955 | 85.955 | 85.955 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062897 | 0.062897 | 0.062897 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.20599 | 0.20599 | 0.20599 | 0.0 | 0.24 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310652.0 ave 310652 max 310652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310652 Ave neighs/atom = 77.663000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.048331355948, Press = -1.81022589970486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13852.385 -13852.385 -14004.181 -14004.181 293.6593 293.6593 48137.492 48137.492 379.14831 379.14831 12000 -13856.423 -13856.423 -14008.173 -14008.173 293.5713 293.5713 48152.678 48152.678 -425.31813 -425.31813 Loop time of 87.2511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.236 hours/ns, 11.461 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.01 | 87.01 | 87.01 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057985 | 0.057985 | 0.057985 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.19 Other | | 0.01832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310656.0 ave 310656 max 310656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310656 Ave neighs/atom = 77.664000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.017646702833, Press = 0.489906488032465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13856.423 -13856.423 -14008.173 -14008.173 293.5713 293.5713 48152.678 48152.678 -425.31813 -425.31813 13000 -13849.686 -13849.686 -14003.079 -14003.079 296.74988 296.74988 48136.923 48136.923 590.89722 590.89722 Loop time of 90.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.053 hours/ns, 11.088 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.877 | 89.877 | 89.877 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039287 | 0.039287 | 0.039287 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.23409 | 0.23409 | 0.23409 | 0.0 | 0.26 Other | | 0.03942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310708.0 ave 310708 max 310708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310708 Ave neighs/atom = 77.677000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.086548879514, Press = -0.584201361750704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13849.686 -13849.686 -14003.079 -14003.079 296.74988 296.74988 48136.923 48136.923 590.89722 590.89722 14000 -13855.203 -13855.203 -14006.851 -14006.851 293.37293 293.37293 48188.148 48188.148 -1310.6217 -1310.6217 Loop time of 85.3403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.012 ns/day, 23.706 hours/ns, 11.718 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.074 | 85.074 | 85.074 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05777 | 0.05777 | 0.05777 | 0.0 | 0.07 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.19041 | 0.19041 | 0.19041 | 0.0 | 0.22 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310530.0 ave 310530 max 310530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310530 Ave neighs/atom = 77.632500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222862746945, Press = -1.77280989405379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13855.203 -13855.203 -14006.851 -14006.851 293.37293 293.37293 48188.148 48188.148 -1310.6217 -1310.6217 15000 -13854.268 -13854.268 -14005.82 -14005.82 293.18727 293.18727 48104.494 48104.494 1184.1142 1184.1142 Loop time of 91.2882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.358 hours/ns, 10.954 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.988 | 90.988 | 90.988 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058384 | 0.058384 | 0.058384 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.20316 | 0.20316 | 0.20316 | 0.0 | 0.22 Other | | 0.03848 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310616.0 ave 310616 max 310616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310616 Ave neighs/atom = 77.654000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.181618699932, Press = 4.53136034786201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13854.268 -13854.268 -14005.82 -14005.82 293.18727 293.18727 48104.494 48104.494 1184.1142 1184.1142 16000 -13858.986 -13858.986 -14008.092 -14008.092 288.45713 288.45713 48159.843 48159.843 -727.4891 -727.4891 Loop time of 89.7882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.941 hours/ns, 11.137 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.564 | 89.564 | 89.564 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03825 | 0.03825 | 0.03825 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16753 | 0.16753 | 0.16753 | 0.0 | 0.19 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310548.0 ave 310548 max 310548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310548 Ave neighs/atom = 77.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161829443533, Press = -6.15465509607439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13858.986 -13858.986 -14008.092 -14008.092 288.45713 288.45713 48159.843 48159.843 -727.4891 -727.4891 17000 -13852.42 -13852.42 -14003.363 -14003.363 292.01043 292.01043 48144.413 48144.413 214.00872 214.00872 Loop time of 90.2748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.076 hours/ns, 11.077 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.988 | 89.988 | 89.988 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057712 | 0.057712 | 0.057712 | 0.0 | 0.06 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.21118 | 0.21118 | 0.21118 | 0.0 | 0.23 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310676.0 ave 310676 max 310676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310676 Ave neighs/atom = 77.669000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122900318216, Press = 1.54337409138496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13852.42 -13852.42 -14003.363 -14003.363 292.01043 292.01043 48144.413 48144.413 214.00872 214.00872 18000 -13856.353 -13856.353 -14008.659 -14008.659 294.64719 294.64719 48119.397 48119.397 477.08966 477.08966 Loop time of 89.6763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.910 hours/ns, 11.151 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.39 | 89.39 | 89.39 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037363 | 0.037363 | 0.037363 | 0.0 | 0.04 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.23107 | 0.23107 | 0.23107 | 0.0 | 0.26 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310522.0 ave 310522 max 310522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310522 Ave neighs/atom = 77.630500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.974593622907, Press = -1.59902688439929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13856.353 -13856.353 -14008.659 -14008.659 294.64719 294.64719 48119.397 48119.397 477.08966 477.08966 19000 -13853.767 -13853.767 -14006.208 -14006.208 294.90775 294.90775 48190.494 48190.494 -1368.0918 -1368.0918 Loop time of 90.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.141 hours/ns, 11.049 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.273 | 90.273 | 90.273 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.18007 | 0.18007 | 0.18007 | 0.0 | 0.20 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310820.0 ave 310820 max 310820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310820 Ave neighs/atom = 77.705000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.011153385282, Press = -0.530061496024207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13853.767 -13853.767 -14006.208 -14006.208 294.90775 294.90775 48190.494 48190.494 -1368.0918 -1368.0918 20000 -13849.583 -13849.583 -14005.52 -14005.52 301.66989 301.66989 48111.676 48111.676 1152.8382 1152.8382 Loop time of 90.5379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.149 hours/ns, 11.045 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.281 | 90.281 | 90.281 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037703 | 0.037703 | 0.037703 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20047 | 0.20047 | 0.20047 | 0.0 | 0.22 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310470.0 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.617500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.090037131667, Press = 0.233012988938103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13849.583 -13849.583 -14005.52 -14005.52 301.66989 301.66989 48111.676 48111.676 1152.8382 1152.8382 21000 -13855.733 -13855.733 -14008.392 -14008.392 295.32886 295.32886 48212.975 48212.975 -2236.1532 -2236.1532 Loop time of 88.6673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.630 hours/ns, 11.278 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.449 | 88.449 | 88.449 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037453 | 0.037453 | 0.037453 | 0.0 | 0.04 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.18 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310666.0 ave 310666 max 310666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310666 Ave neighs/atom = 77.666500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20356184978, Press = -1.91051056018345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13855.733 -13855.733 -14008.392 -14008.392 295.32886 295.32886 48212.975 48212.975 -2236.1532 -2236.1532 22000 -13856.454 -13856.454 -14008.321 -14008.321 293.79732 293.79732 48047.879 48047.879 2642.8753 2642.8753 Loop time of 87.2139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.226 hours/ns, 11.466 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.976 | 86.976 | 86.976 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037945 | 0.037945 | 0.037945 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18142 | 0.18142 | 0.18142 | 0.0 | 0.21 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310614.0 ave 310614 max 310614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310614 Ave neighs/atom = 77.653500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260947670285, Press = 1.87949550593215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13856.454 -13856.454 -14008.321 -14008.321 293.79732 293.79732 48047.879 48047.879 2642.8753 2642.8753 23000 -13855.289 -13855.289 -14006.003 -14006.003 291.56624 291.56624 48179.974 48179.974 -1082.267 -1082.267 Loop time of 88.7776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.660 hours/ns, 11.264 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.501 | 88.501 | 88.501 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05762 | 0.05762 | 0.05762 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.18 Other | | 0.05841 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310854.0 ave 310854 max 310854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310854 Ave neighs/atom = 77.713500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.279906269057, Press = -2.30622065132484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13855.289 -13855.289 -14006.003 -14006.003 291.56624 291.56624 48179.974 48179.974 -1082.267 -1082.267 24000 -13850.006 -13850.006 -14000.342 -14000.342 290.83493 290.83493 48120.268 48120.268 1279.8713 1279.8713 Loop time of 89.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.896 hours/ns, 11.158 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.364 | 89.364 | 89.364 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05799 | 0.05799 | 0.05799 | 0.0 | 0.06 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18296 | 0.18296 | 0.18296 | 0.0 | 0.20 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310552.0 ave 310552 max 310552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310552 Ave neighs/atom = 77.638000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.290466727237, Press = 1.23518202779525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13850.006 -13850.006 -14000.342 -14000.342 290.83493 290.83493 48120.268 48120.268 1279.8713 1279.8713 25000 -13854.272 -13854.272 -14007.047 -14007.047 295.55388 295.55388 48165.534 48165.534 -654.34979 -654.34979 Loop time of 90.4281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.119 hours/ns, 11.059 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.186 | 90.186 | 90.186 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039033 | 0.039033 | 0.039033 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18489 | 0.18489 | 0.18489 | 0.0 | 0.20 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310498.0 ave 310498 max 310498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310498 Ave neighs/atom = 77.624500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.397030838606, Press = -2.1869658019716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13854.272 -13854.272 -14007.047 -14007.047 295.55388 295.55388 48165.534 48165.534 -654.34979 -654.34979 26000 -13851.631 -13851.631 -14004.82 -14004.82 296.35347 296.35347 48146.53 48146.53 131.5849 131.5849 Loop time of 89.8269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.952 hours/ns, 11.133 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.6 | 89.6 | 89.6 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039225 | 0.039225 | 0.039225 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16919 | 0.16919 | 0.16919 | 0.0 | 0.19 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310654.0 ave 310654 max 310654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310654 Ave neighs/atom = 77.663500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.417032884159, Press = 1.27295061576088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13851.631 -13851.631 -14004.82 -14004.82 296.35347 296.35347 48146.53 48146.53 131.5849 131.5849 27000 -13855.789 -13855.789 -14006.217 -14006.217 291.01355 291.01355 48128.816 48128.816 486.03197 486.03197 Loop time of 89.7397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.928 hours/ns, 11.143 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.46 | 89.46 | 89.46 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038186 | 0.038186 | 0.038186 | 0.0 | 0.04 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.22269 | 0.22269 | 0.22269 | 0.0 | 0.25 Other | | 0.01855 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310598.0 ave 310598 max 310598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310598 Ave neighs/atom = 77.649500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470717857825, Press = -2.74806900603662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13855.789 -13855.789 -14006.217 -14006.217 291.01355 291.01355 48128.816 48128.816 486.03197 486.03197 28000 -13852.637 -13852.637 -14006.809 -14006.809 298.25604 298.25604 48203.243 48203.243 -1650.285 -1650.285 Loop time of 87.4996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.305 hours/ns, 11.429 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.257 | 87.257 | 87.257 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037519 | 0.037519 | 0.037519 | 0.0 | 0.04 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.1873 | 0.1873 | 0.1873 | 0.0 | 0.21 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310728.0 ave 310728 max 310728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310728 Ave neighs/atom = 77.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481090003295, Press = 1.09895909691015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13852.637 -13852.637 -14006.809 -14006.809 298.25604 298.25604 48203.243 48203.243 -1650.285 -1650.285 29000 -13853.703 -13853.703 -14006.334 -14006.334 295.27558 295.27558 48114.833 48114.833 924.1077 924.1077 Loop time of 88.2906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.525 hours/ns, 11.326 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.013 | 88.013 | 88.013 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037463 | 0.037463 | 0.037463 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.2013 | 0.2013 | 0.2013 | 0.0 | 0.23 Other | | 0.03834 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310726.0 ave 310726 max 310726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310726 Ave neighs/atom = 77.681500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529561443985, Press = -0.754846643491673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13853.703 -13853.703 -14006.334 -14006.334 295.27558 295.27558 48114.833 48114.833 924.1077 924.1077 30000 -13857.916 -13857.916 -14008.804 -14008.804 291.90259 291.90259 48167.357 48167.357 -930.68114 -930.68114 Loop time of 88.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.523 hours/ns, 11.327 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.042 | 88.042 | 88.042 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037652 | 0.037652 | 0.037652 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1827 | 0.1827 | 0.1827 | 0.0 | 0.21 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310710.0 ave 310710 max 310710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310710 Ave neighs/atom = 77.677500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567059221805, Press = -0.333085119606426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13857.916 -13857.916 -14008.804 -14008.804 291.90259 291.90259 48167.357 48167.357 -930.68114 -930.68114 31000 -13850.426 -13850.426 -14004.58 -14004.58 298.22226 298.22226 48148.366 48148.366 148.19437 148.19437 Loop time of 90.4511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.125 hours/ns, 11.056 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.21 | 90.21 | 90.21 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039781 | 0.039781 | 0.039781 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.18 Other | | 0.03842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310628.0 ave 310628 max 310628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310628 Ave neighs/atom = 77.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.581573103399, Press = -0.345955843501418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13850.426 -13850.426 -14004.58 -14004.58 298.22226 298.22226 48148.366 48148.366 148.19437 148.19437 32000 -13856.795 -13856.795 -14006.202 -14006.202 289.03784 289.03784 48144.787 48144.787 66.944673 66.944673 Loop time of 80.3697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.325 hours/ns, 12.442 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.112 | 80.112 | 80.112 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038003 | 0.038003 | 0.038003 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.20079 | 0.20079 | 0.20079 | 0.0 | 0.25 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310602.0 ave 310602 max 310602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310602 Ave neighs/atom = 77.650500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.599922225469, Press = 0.150192107075907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13856.795 -13856.795 -14006.202 -14006.202 289.03784 289.03784 48144.787 48144.787 66.944673 66.944673 33000 -13852.523 -13852.523 -14004.883 -14004.883 294.75082 294.75082 48159.27 48159.27 -225.94383 -225.94383 Loop time of 80.8551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.460 hours/ns, 12.368 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.596 | 80.596 | 80.596 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.20289 | 0.20289 | 0.20289 | 0.0 | 0.25 Other | | 0.01832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310714.0 ave 310714 max 310714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310714 Ave neighs/atom = 77.678500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.644215951862, Press = -2.44429349165733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13852.523 -13852.523 -14004.883 -14004.883 294.75082 294.75082 48159.27 48159.27 -225.94383 -225.94383 34000 -13852.258 -13852.258 -14003.863 -14003.863 293.29115 293.29115 48171.923 48171.923 -432.26631 -432.26631 Loop time of 81.796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.721 hours/ns, 12.226 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.532 | 81.532 | 81.532 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041846 | 0.041846 | 0.041846 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20401 | 0.20401 | 0.20401 | 0.0 | 0.25 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310718.0 ave 310718 max 310718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310718 Ave neighs/atom = 77.679500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.638226244957, Press = 1.00985409670384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13852.258 -13852.258 -14003.863 -14003.863 293.29115 293.29115 48171.923 48171.923 -432.26631 -432.26631 35000 -13857.885 -13857.885 -14009.917 -14009.917 294.11598 294.11598 48082.019 48082.019 1406.7562 1406.7562 Loop time of 81.0571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.516 hours/ns, 12.337 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.819 | 80.819 | 80.819 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.18142 | 0.18142 | 0.18142 | 0.0 | 0.22 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310590.0 ave 310590 max 310590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310590 Ave neighs/atom = 77.647500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.564903593989, Press = -1.57474084675773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13857.885 -13857.885 -14009.917 -14009.917 294.11598 294.11598 48082.019 48082.019 1406.7562 1406.7562 36000 -13853.516 -13853.516 -14004.126 -14004.126 291.36431 291.36431 48179.834 48179.834 -825.64177 -825.64177 Loop time of 79.9124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.198 hours/ns, 12.514 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.672 | 79.672 | 79.672 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037674 | 0.037674 | 0.037674 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18385 | 0.18385 | 0.18385 | 0.0 | 0.23 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310872.0 ave 310872 max 310872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310872 Ave neighs/atom = 77.718000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.534276813828, Press = -0.187430374664117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13853.516 -13853.516 -14004.126 -14004.126 291.36431 291.36431 48179.834 48179.834 -825.64177 -825.64177 37000 -13853.84 -13853.84 -14005.767 -14005.767 293.91314 293.91314 48133.197 48133.197 430.21601 430.21601 Loop time of 81.9156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.754 hours/ns, 12.208 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.679 | 81.679 | 81.679 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037617 | 0.037617 | 0.037617 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18104 | 0.18104 | 0.18104 | 0.0 | 0.22 Other | | 0.01829 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310556.0 ave 310556 max 310556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310556 Ave neighs/atom = 77.639000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.491960709629, Press = -0.457221936471473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13853.84 -13853.84 -14005.767 -14005.767 293.91314 293.91314 48133.197 48133.197 430.21601 430.21601 38000 -13854.908 -13854.908 -14005.851 -14005.851 292.00961 292.00961 48168.201 48168.201 -720.37482 -720.37482 Loop time of 83.1291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.091 hours/ns, 12.029 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.859 | 82.859 | 82.859 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039571 | 0.039571 | 0.039571 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.20099 | 0.20099 | 0.20099 | 0.0 | 0.24 Other | | 0.02922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310724.0 ave 310724 max 310724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310724 Ave neighs/atom = 77.681000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483195469273, Press = 0.335765581582599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13854.908 -13854.908 -14005.851 -14005.851 292.00961 292.00961 48168.201 48168.201 -720.37482 -720.37482 39000 -13852.858 -13852.858 -14004.313 -14004.313 292.99914 292.99914 48106.236 48106.236 1326.3383 1326.3383 Loop time of 79.7622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.156 hours/ns, 12.537 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.542 | 79.542 | 79.542 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040385 | 0.040385 | 0.040385 | 0.0 | 0.05 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16101 | 0.16101 | 0.16101 | 0.0 | 0.20 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310634.0 ave 310634 max 310634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310634 Ave neighs/atom = 77.658500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.463786349986, Press = -0.721976425476601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13852.858 -13852.858 -14004.313 -14004.313 292.99914 292.99914 48106.236 48106.236 1326.3383 1326.3383 40000 -13855.765 -13855.765 -14006.004 -14006.004 290.64684 290.64684 48199.262 48199.262 -1576.5276 -1576.5276 Loop time of 82.7578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.988 hours/ns, 12.083 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.526 | 82.526 | 82.526 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037903 | 0.037903 | 0.037903 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17525 | 0.17525 | 0.17525 | 0.0 | 0.21 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310714.0 ave 310714 max 310714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310714 Ave neighs/atom = 77.678500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438857909005, Press = -0.337658359517251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13855.765 -13855.765 -14006.004 -14006.004 290.64684 290.64684 48199.262 48199.262 -1576.5276 -1576.5276 41000 -13853.446 -13853.446 -14004.367 -14004.367 291.96714 291.96714 48079.036 48079.036 2114.2123 2114.2123 Loop time of 83.333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.148 hours/ns, 12.000 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.115 | 83.115 | 83.115 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037856 | 0.037856 | 0.037856 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.19 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310536.0 ave 310536 max 310536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310536 Ave neighs/atom = 77.634000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.369034527483, Press = 0.698145529327569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13853.446 -13853.446 -14004.367 -14004.367 291.96714 291.96714 48079.036 48079.036 2114.2123 2114.2123 42000 -13857.703 -13857.703 -14007.09 -14007.09 289.00039 289.00039 48160.772 48160.772 -659.56648 -659.56648 Loop time of 83.0488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.069 hours/ns, 12.041 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.812 | 82.812 | 82.812 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037735 | 0.037735 | 0.037735 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18092 | 0.18092 | 0.18092 | 0.0 | 0.22 Other | | 0.0182 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310778.0 ave 310778 max 310778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310778 Ave neighs/atom = 77.694500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.35543418736, Press = -0.783272016518278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13857.703 -13857.703 -14007.09 -14007.09 289.00039 289.00039 48160.772 48160.772 -659.56648 -659.56648 43000 -13844.514 -13844.514 -13999.395 -13999.395 299.62814 299.62814 48163.148 48163.148 365.65851 365.65851 Loop time of 79.7334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.148 hours/ns, 12.542 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.49 | 79.49 | 79.49 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037717 | 0.037717 | 0.037717 | 0.0 | 0.05 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.18697 | 0.18697 | 0.18697 | 0.0 | 0.23 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310592.0 ave 310592 max 310592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310592 Ave neighs/atom = 77.648000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.396768109407, Press = 0.0581091225290187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13844.514 -13844.514 -13999.395 -13999.395 299.62814 299.62814 48163.148 48163.148 365.65851 365.65851 44000 -13855.73 -13855.73 -14003.423 -14003.423 285.72358 285.72358 48149.366 48149.366 152.16748 152.16748 Loop time of 81.1751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.549 hours/ns, 12.319 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.915 | 80.915 | 80.915 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057556 | 0.057556 | 0.057556 | 0.0 | 0.07 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.18083 | 0.18083 | 0.18083 | 0.0 | 0.22 Other | | 0.02145 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310508.0 ave 310508 max 310508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310508 Ave neighs/atom = 77.627000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.426675365237, Press = -0.681919812684386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13855.73 -13855.73 -14003.423 -14003.423 285.72358 285.72358 48149.366 48149.366 152.16748 152.16748 45000 -13849.37 -13849.37 -14001.213 -14001.213 293.75071 293.75071 48129.67 48129.67 1024.9411 1024.9411 Loop time of 74.393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.665 hours/ns, 13.442 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.176 | 74.176 | 74.176 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037762 | 0.037762 | 0.037762 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.22 Other | | 0.01829 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310506.0 ave 310506 max 310506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310506 Ave neighs/atom = 77.626500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449388843871, Press = 0.565664195411451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13849.37 -13849.37 -14001.213 -14001.213 293.75071 293.75071 48129.67 48129.67 1024.9411 1024.9411 46000 -13854.905 -13854.905 -14009.246 -14009.246 298.58352 298.58352 48139.407 48139.407 -131.29733 -131.29733 Loop time of 74.9694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.825 hours/ns, 13.339 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.748 | 74.748 | 74.748 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03778 | 0.03778 | 0.03778 | 0.0 | 0.05 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.21 Other | | 0.02249 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310570.0 ave 310570 max 310570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310570 Ave neighs/atom = 77.642500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.457708280779, Press = -1.88854853096065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13854.905 -13854.905 -14009.246 -14009.246 298.58352 298.58352 48139.407 48139.407 -131.29733 -131.29733 47000 -13857.255 -13857.255 -14007.609 -14007.609 290.87038 290.87038 48175.079 48175.079 -1028.8598 -1028.8598 Loop time of 74.9622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.153 ns/day, 20.823 hours/ns, 13.340 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.744 | 74.744 | 74.744 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038016 | 0.038016 | 0.038016 | 0.0 | 0.05 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.21 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310736.0 ave 310736 max 310736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310736 Ave neighs/atom = 77.684000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.442889788625, Press = 1.34033951672837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13857.255 -13857.255 -14007.609 -14007.609 290.87038 290.87038 48175.079 48175.079 -1028.8598 -1028.8598 48000 -13851.556 -13851.556 -14005.132 -14005.132 297.10255 297.10255 48130.399 48130.399 564.75269 564.75269 Loop time of 75.0913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.859 hours/ns, 13.317 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.873 | 74.873 | 74.873 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038161 | 0.038161 | 0.038161 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.22 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310702.0 ave 310702 max 310702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310702 Ave neighs/atom = 77.675500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.436504056209, Press = -0.565915268753562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13851.556 -13851.556 -14005.132 -14005.132 297.10255 297.10255 48130.399 48130.399 564.75269 564.75269 49000 -13855.603 -13855.603 -14006.496 -14006.496 291.91262 291.91262 48147.594 48147.594 -156.69695 -156.69695 Loop time of 73.8382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.511 hours/ns, 13.543 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.62 | 73.62 | 73.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03939 | 0.03939 | 0.03939 | 0.0 | 0.05 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.22 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310626.0 ave 310626 max 310626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310626 Ave neighs/atom = 77.656500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448561809493, Press = -0.0157818984354304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13855.603 -13855.603 -14006.496 -14006.496 291.91262 291.91262 48147.594 48147.594 -156.69695 -156.69695 50000 -13851.694 -13851.694 -14003.992 -14003.992 294.63014 294.63014 48139.872 48139.872 345.88109 345.88109 Loop time of 70.0528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.459 hours/ns, 14.275 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.84 | 69.84 | 69.84 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036932 | 0.036932 | 0.036932 | 0.0 | 0.05 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.15779 | 0.15779 | 0.15779 | 0.0 | 0.23 Other | | 0.01791 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310560.0 ave 310560 max 310560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310560 Ave neighs/atom = 77.640000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489645997712, Press = -0.48211514899085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13851.694 -13851.694 -14003.992 -14003.992 294.63014 294.63014 48139.872 48139.872 345.88109 345.88109 51000 -13856.869 -13856.869 -14005.708 -14005.708 287.93899 287.93899 48180.084 48180.084 -1081.0193 -1081.0193 Loop time of 70.9924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.775 | 70.775 | 70.775 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037318 | 0.037318 | 0.037318 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.23 Other | | 0.01804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310442.0 ave 310442 max 310442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310442 Ave neighs/atom = 77.610500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507277932228, Press = 0.489668060793648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13856.869 -13856.869 -14005.708 -14005.708 287.93899 287.93899 48180.084 48180.084 -1081.0193 -1081.0193 52000 -13852.082 -13852.082 -14006.943 -14006.943 299.58862 299.58862 48097.307 48097.307 1279.8975 1279.8975 Loop time of 71.3648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.824 hours/ns, 14.013 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.147 | 71.147 | 71.147 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039307 | 0.039307 | 0.039307 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.22 Other | | 0.01811 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310406.0 ave 310406 max 310406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310406 Ave neighs/atom = 77.601500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.523930252918, Press = -0.890222238594262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13852.082 -13852.082 -14006.943 -14006.943 299.58862 299.58862 48097.307 48097.307 1279.8975 1279.8975 53000 -13857.243 -13857.243 -14005.724 -14005.724 287.24791 287.24791 48176.093 48176.093 -974.69796 -974.69796 Loop time of 71.3116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.809 hours/ns, 14.023 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.095 | 71.095 | 71.095 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037601 | 0.037601 | 0.037601 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16078 | 0.16078 | 0.16078 | 0.0 | 0.23 Other | | 0.01851 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310664.0 ave 310664 max 310664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310664 Ave neighs/atom = 77.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.520323145937, Press = -0.0570944387517862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13857.243 -13857.243 -14005.724 -14005.724 287.24791 287.24791 48176.093 48176.093 -974.69796 -974.69796 54000 -13853.655 -13853.655 -14006.695 -14006.695 296.06698 296.06698 48106.276 48106.276 1010.9864 1010.9864 Loop time of 70.8879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.691 hours/ns, 14.107 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.673 | 70.673 | 70.673 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037505 | 0.037505 | 0.037505 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15908 | 0.15908 | 0.15908 | 0.0 | 0.22 Other | | 0.01824 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310596.0 ave 310596 max 310596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310596 Ave neighs/atom = 77.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.524005357348, Press = -0.0666596930254769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13853.655 -13853.655 -14006.695 -14006.695 296.06698 296.06698 48106.276 48106.276 1010.9864 1010.9864 55000 -13857.583 -13857.583 -14005.734 -14005.734 286.60916 286.60916 48204.798 48204.798 -1789.12 -1789.12 Loop time of 70.7083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.641 hours/ns, 14.143 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.495 | 70.495 | 70.495 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036962 | 0.036962 | 0.036962 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.22 Other | | 0.01815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310808.0 ave 310808 max 310808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310808 Ave neighs/atom = 77.702000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.538770587813, Press = -1.05355556881449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13857.583 -13857.583 -14005.734 -14005.734 286.60916 286.60916 48204.798 48204.798 -1789.12 -1789.12 56000 -13854.198 -13854.198 -14007.151 -14007.151 295.89928 295.89928 48076.538 48076.538 1949.0524 1949.0524 Loop time of 70.6198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.617 hours/ns, 14.160 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.406 | 70.406 | 70.406 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037331 | 0.037331 | 0.037331 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15859 | 0.15859 | 0.15859 | 0.0 | 0.22 Other | | 0.01815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310516.0 ave 310516 max 310516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310516 Ave neighs/atom = 77.629000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529088167766, Press = 0.88735953870317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13854.198 -13854.198 -14007.151 -14007.151 295.89928 295.89928 48076.538 48076.538 1949.0524 1949.0524 57000 -13860.492 -13860.492 -14009.392 -14009.392 288.05584 288.05584 48160.459 48160.459 -910.1944 -910.1944 Loop time of 71.1947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.776 hours/ns, 14.046 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.98 | 70.98 | 70.98 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037465 | 0.037465 | 0.037465 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.22 Other | | 0.01809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310774.0 ave 310774 max 310774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310774 Ave neighs/atom = 77.693500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.48869088159, Press = -0.874903336293428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13860.492 -13860.492 -14009.392 -14009.392 288.05584 288.05584 48160.459 48160.459 -910.1944 -910.1944 58000 -13853.627 -13853.627 -14005.704 -14005.704 294.20345 294.20345 48139.766 48139.766 180.03277 180.03277 Loop time of 70.3995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.555 hours/ns, 14.205 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.185 | 70.185 | 70.185 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036966 | 0.036966 | 0.036966 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.1592 | 0.1592 | 0.1592 | 0.0 | 0.23 Other | | 0.01796 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310750.0 ave 310750 max 310750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310750 Ave neighs/atom = 77.687500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.474581497869, Press = 0.191507907958255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13853.627 -13853.627 -14005.704 -14005.704 294.20345 294.20345 48139.766 48139.766 180.03277 180.03277 59000 -13854.444 -13854.444 -14005.154 -14005.154 291.55932 291.55932 48157.142 48157.142 -291.45433 -291.45433 Loop time of 70.729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.647 hours/ns, 14.138 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.514 | 70.514 | 70.514 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037464 | 0.037464 | 0.037464 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15937 | 0.15937 | 0.15937 | 0.0 | 0.23 Other | | 0.01814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310540.0 ave 310540 max 310540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310540 Ave neighs/atom = 77.635000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.453189703571, Press = -0.661861735718143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13854.444 -13854.444 -14005.154 -14005.154 291.55932 291.55932 48157.142 48157.142 -291.45433 -291.45433 60000 -13859.467 -13859.467 -14008.634 -14008.634 288.57442 288.57442 48109.193 48109.193 654.55482 654.55482 Loop time of 70.928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.702 hours/ns, 14.099 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.71 | 70.71 | 70.71 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03733 | 0.03733 | 0.03733 | 0.0 | 0.05 Output | 5.66e-05 | 5.66e-05 | 5.66e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.23 Other | | 0.01826 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310600.0 ave 310600 max 310600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310600 Ave neighs/atom = 77.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.451257805442, Press = 0.752826747081897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13859.467 -13859.467 -14008.634 -14008.634 288.57442 288.57442 48109.193 48109.193 654.55482 654.55482 61000 -13853.396 -13853.396 -14007.638 -14007.638 298.39169 298.39169 48131.275 48131.275 284.84871 284.84871 Loop time of 70.4472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.569 hours/ns, 14.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.233 | 70.233 | 70.233 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037211 | 0.037211 | 0.037211 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15882 | 0.15882 | 0.15882 | 0.0 | 0.23 Other | | 0.01818 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310670.0 ave 310670 max 310670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310670 Ave neighs/atom = 77.667500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43569645176, Press = -1.48883117701421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13853.396 -13853.396 -14007.638 -14007.638 298.39169 298.39169 48131.275 48131.275 284.84871 284.84871 62000 -13856.915 -13856.915 -14006.532 -14006.532 289.44426 289.44426 48175.601 48175.601 -933.99145 -933.99145 Loop time of 70.148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.486 hours/ns, 14.256 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.932 | 69.932 | 69.932 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.23 Other | | 0.01807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310644.0 ave 310644 max 310644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310644 Ave neighs/atom = 77.661000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.44113280307, Press = 0.876080514597098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13856.915 -13856.915 -14006.532 -14006.532 289.44426 289.44426 48175.601 48175.601 -933.99145 -933.99145 63000 -13852.028 -13852.028 -14005.871 -14005.871 297.61813 297.61813 48127.024 48127.024 517.25206 517.25206 Loop time of 70.4211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.561 hours/ns, 14.200 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.209 | 70.209 | 70.209 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03699 | 0.03699 | 0.03699 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.15738 | 0.15738 | 0.15738 | 0.0 | 0.22 Other | | 0.0179 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310606.0 ave 310606 max 310606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310606 Ave neighs/atom = 77.651500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471488157132, Press = -0.409030449351359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13852.028 -13852.028 -14005.871 -14005.871 297.61813 297.61813 48127.024 48127.024 517.25206 517.25206 64000 -13857.637 -13857.637 -14005.386 -14005.386 285.82901 285.82901 48145.583 48145.583 -42.464598 -42.464598 Loop time of 70.9124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.698 hours/ns, 14.102 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.698 | 70.698 | 70.698 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037437 | 0.037437 | 0.037437 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15859 | 0.15859 | 0.15859 | 0.0 | 0.22 Other | | 0.018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310578.0 ave 310578 max 310578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310578 Ave neighs/atom = 77.644500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.480893889243, Press = 0.186509050517463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13857.637 -13857.637 -14005.386 -14005.386 285.82901 285.82901 48145.583 48145.583 -42.464598 -42.464598 65000 -13853.263 -13853.263 -14004.209 -14004.209 292.01522 292.01522 48133.078 48133.078 555.41954 555.41954 Loop time of 71.0245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.729 hours/ns, 14.080 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.81 | 70.81 | 70.81 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037371 | 0.037371 | 0.037371 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15909 | 0.15909 | 0.15909 | 0.0 | 0.22 Other | | 0.01794 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310602.0 ave 310602 max 310602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310602 Ave neighs/atom = 77.650500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469656797473, Press = -0.504499393430671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13853.263 -13853.263 -14004.209 -14004.209 292.01522 292.01522 48133.078 48133.078 555.41954 555.41954 66000 -13853.637 -13853.637 -14005.6 -14005.6 293.98292 293.98292 48179.68 48179.68 -974.17582 -974.17582 Loop time of 70.0794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.466 hours/ns, 14.270 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.866 | 69.866 | 69.866 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037379 | 0.037379 | 0.037379 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15818 | 0.15818 | 0.15818 | 0.0 | 0.23 Other | | 0.01786 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310536.0 ave 310536 max 310536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310536 Ave neighs/atom = 77.634000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481667269905, Press = 1.05768751467784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13853.637 -13853.637 -14005.6 -14005.6 293.98292 293.98292 48179.68 48179.68 -974.17582 -974.17582 67000 -13850.178 -13850.178 -14003.06 -14003.06 295.76052 295.76052 48120.201 48120.201 1031.814 1031.814 Loop time of 69.9966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.443 hours/ns, 14.286 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.776 | 69.776 | 69.776 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041757 | 0.041757 | 0.041757 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.23 Other | | 0.01813 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310620.0 ave 310620 max 310620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310620 Ave neighs/atom = 77.655000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.522472159106, Press = -0.689292505489101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13850.178 -13850.178 -14003.06 -14003.06 295.76052 295.76052 48120.201 48120.201 1031.814 1031.814 68000 -13854.056 -13854.056 -14005.965 -14005.965 293.87772 293.87772 48183.326 48183.326 -1069.2546 -1069.2546 Loop time of 70.1823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.495 hours/ns, 14.249 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.968 | 69.968 | 69.968 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037594 | 0.037594 | 0.037594 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.23 Other | | 0.01796 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310528.0 ave 310528 max 310528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310528 Ave neighs/atom = 77.632000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.531134572383, Press = 0.135304960472599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13854.056 -13854.056 -14005.965 -14005.965 293.87772 293.87772 48183.326 48183.326 -1069.2546 -1069.2546 69000 -13857.725 -13857.725 -14008.346 -14008.346 291.38771 291.38771 48130.425 48130.425 209.55141 209.55141 Loop time of 70.3807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.550 hours/ns, 14.208 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.166 | 70.166 | 70.166 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037578 | 0.037578 | 0.037578 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.15882 | 0.15882 | 0.15882 | 0.0 | 0.23 Other | | 0.01793 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310576.0 ave 310576 max 310576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310576 Ave neighs/atom = 77.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.542602603512, Press = -0.155981767257785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13857.725 -13857.725 -14008.346 -14008.346 291.38771 291.38771 48130.425 48130.425 209.55141 209.55141 70000 -13854.209 -13854.209 -14006.216 -14006.216 294.06669 294.06669 48151.029 48151.029 -196.87692 -196.87692 Loop time of 69.7806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.384 hours/ns, 14.331 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.567 | 69.567 | 69.567 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037529 | 0.037529 | 0.037529 | 0.0 | 0.05 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.15798 | 0.15798 | 0.15798 | 0.0 | 0.23 Other | | 0.01781 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310808.0 ave 310808 max 310808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310808 Ave neighs/atom = 77.702000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.541973896544, Press = -0.162947754319764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13854.209 -13854.209 -14006.216 -14006.216 294.06669 294.06669 48151.029 48151.029 -196.87692 -196.87692 71000 -13854.354 -13854.354 -14007.067 -14007.067 295.43335 295.43335 48160.312 48160.312 -504.14084 -504.14084 Loop time of 70.4321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.564 hours/ns, 14.198 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.218 | 70.218 | 70.218 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037581 | 0.037581 | 0.037581 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15856 | 0.15856 | 0.15856 | 0.0 | 0.23 Other | | 0.01794 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310604.0 ave 310604 max 310604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310604 Ave neighs/atom = 77.651000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.543775595548, Press = -0.0790411300841269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13854.354 -13854.354 -14007.067 -14007.067 295.43335 295.43335 48160.312 48160.312 -504.14084 -504.14084 72000 -13858.594 -13858.594 -14007.27 -14007.27 287.62346 287.62346 48142.276 48142.276 -65.26415 -65.26415 Loop time of 71.1459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.763 hours/ns, 14.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.932 | 70.932 | 70.932 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038034 | 0.038034 | 0.038034 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15826 | 0.15826 | 0.15826 | 0.0 | 0.22 Other | | 0.01794 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310802.0 ave 310802 max 310802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310802 Ave neighs/atom = 77.700500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.543711087158, Press = 0.00375211402936133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13858.594 -13858.594 -14007.27 -14007.27 287.62346 287.62346 48142.276 48142.276 -65.26415 -65.26415 73000 -13853.222 -13853.222 -14003.765 -14003.765 291.23529 291.23529 48128.396 48128.396 706.96729 706.96729 Loop time of 70.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.530 hours/ns, 14.223 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.095 | 70.095 | 70.095 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037944 | 0.037944 | 0.037944 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.23 Other | | 0.01784 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310716.0 ave 310716 max 310716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310716 Ave neighs/atom = 77.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.517162087138, Press = 0.0205819059291787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13853.222 -13853.222 -14003.765 -14003.765 291.23529 291.23529 48128.396 48128.396 706.96729 706.96729 74000 -13853.025 -13853.025 -14003.608 -14003.608 291.31281 291.31281 48165.194 48165.194 -284.9765 -284.9765 Loop time of 70.6027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.612 hours/ns, 14.164 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.389 | 70.389 | 70.389 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037845 | 0.037845 | 0.037845 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15846 | 0.15846 | 0.15846 | 0.0 | 0.22 Other | | 0.01769 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310590.0 ave 310590 max 310590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310590 Ave neighs/atom = 77.647500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.500339277512, Press = -0.518611587164233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13853.025 -13853.025 -14003.608 -14003.608 291.31281 291.31281 48165.194 48165.194 -284.9765 -284.9765 75000 -13854.915 -13854.915 -14005.098 -14005.098 290.53977 290.53977 48103.515 48103.515 1282.7194 1282.7194 Loop time of 70.8595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.683 hours/ns, 14.112 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.644 | 70.644 | 70.644 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037962 | 0.037962 | 0.037962 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.22 Other | | 0.01826 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310542.0 ave 310542 max 310542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310542 Ave neighs/atom = 77.635500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.525503467579, Press = 0.710806111834733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13854.915 -13854.915 -14005.098 -14005.098 290.53977 290.53977 48103.515 48103.515 1282.7194 1282.7194 76000 -13851.329 -13851.329 -14005.797 -14005.797 298.82986 298.82986 48169.94 48169.94 -628.27205 -628.27205 Loop time of 71.4684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.852 hours/ns, 13.992 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.253 | 71.253 | 71.253 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037956 | 0.037956 | 0.037956 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.15931 | 0.15931 | 0.15931 | 0.0 | 0.22 Other | | 0.01798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310734.0 ave 310734 max 310734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310734 Ave neighs/atom = 77.683500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.523197506507, Press = -0.808948809010612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13851.329 -13851.329 -14005.797 -14005.797 298.82986 298.82986 48169.94 48169.94 -628.27205 -628.27205 77000 -13857.298 -13857.298 -14007.405 -14007.405 290.39262 290.39262 48134.981 48134.981 181.25087 181.25087 Loop time of 70.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.605 hours/ns, 14.168 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.364 | 70.364 | 70.364 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037795 | 0.037795 | 0.037795 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.15926 | 0.15926 | 0.15926 | 0.0 | 0.23 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310628.0 ave 310628 max 310628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310628 Ave neighs/atom = 77.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.521319250558, Press = 0.216106775790012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13857.298 -13857.298 -14007.405 -14007.405 290.39262 290.39262 48134.981 48134.981 181.25087 181.25087 78000 -13852.443 -13852.443 -14005.419 -14005.419 295.9425 295.9425 48152.174 48152.174 -108.43851 -108.43851 Loop time of 71.1511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.764 hours/ns, 14.055 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.935 | 70.935 | 70.935 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038075 | 0.038075 | 0.038075 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.22 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310620.0 ave 310620 max 310620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310620 Ave neighs/atom = 77.655000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.520060968165, Press = -0.383513256206209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13852.443 -13852.443 -14005.419 -14005.419 295.9425 295.9425 48152.174 48152.174 -108.43851 -108.43851 79000 -13854.497 -13854.497 -14005.657 -14005.657 292.42844 292.42844 48128.899 48128.899 534.39707 534.39707 Loop time of 70.8509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.681 hours/ns, 14.114 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.637 | 70.637 | 70.637 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037715 | 0.037715 | 0.037715 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15867 | 0.15867 | 0.15867 | 0.0 | 0.22 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310618.0 ave 310618 max 310618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310618 Ave neighs/atom = 77.654500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.510167225025, Press = 0.0636746645355088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13854.497 -13854.497 -14005.657 -14005.657 292.42844 292.42844 48128.899 48128.899 534.39707 534.39707 80000 -13853.725 -13853.725 -14006.062 -14006.062 294.70478 294.70478 48177.825 48177.825 -942.48522 -942.48522 Loop time of 71.1419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.762 hours/ns, 14.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.927 | 70.927 | 70.927 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037773 | 0.037773 | 0.037773 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15955 | 0.15955 | 0.15955 | 0.0 | 0.22 Other | | 0.01803 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310690.0 ave 310690 max 310690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310690 Ave neighs/atom = 77.672500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.50555347457, Press = -0.665861821248331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13853.725 -13853.725 -14006.062 -14006.062 294.70478 294.70478 48177.825 48177.825 -942.48522 -942.48522 81000 -13854.62 -13854.62 -14006.048 -14006.048 292.94866 292.94866 48131.43 48131.43 450.19871 450.19871 Loop time of 70.9602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.711 hours/ns, 14.092 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.746 | 70.746 | 70.746 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03786 | 0.03786 | 0.03786 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.22 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310478.0 ave 310478 max 310478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310478 Ave neighs/atom = 77.619500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.493311567654, Press = 0.652907817007082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13854.62 -13854.62 -14006.048 -14006.048 292.94866 292.94866 48131.43 48131.43 450.19871 450.19871 82000 -13855.269 -13855.269 -14006.391 -14006.391 292.3569 292.3569 48134.081 48134.081 186.48705 186.48705 Loop time of 70.0985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.472 hours/ns, 14.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.884 | 69.884 | 69.884 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15913 | 0.15913 | 0.15913 | 0.0 | 0.23 Other | | 0.01784 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310716.0 ave 310716 max 310716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310716 Ave neighs/atom = 77.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.476306204966, Press = -0.860424386908557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13855.269 -13855.269 -14006.391 -14006.391 292.3569 292.3569 48134.081 48134.081 186.48705 186.48705 83000 -13851.963 -13851.963 -14001.611 -14001.611 289.50412 289.50412 48176.585 48176.585 -386.59865 -386.59865 Loop time of 71.15 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.764 hours/ns, 14.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.935 | 70.935 | 70.935 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037852 | 0.037852 | 0.037852 | 0.0 | 0.05 Output | 5.43e-05 | 5.43e-05 | 5.43e-05 | 0.0 | 0.00 Modify | 0.15917 | 0.15917 | 0.15917 | 0.0 | 0.22 Other | | 0.01801 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310636.0 ave 310636 max 310636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310636 Ave neighs/atom = 77.659000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.456348193146, Press = 0.316895877768205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13851.963 -13851.963 -14001.611 -14001.611 289.50412 289.50412 48176.585 48176.585 -386.59865 -386.59865 84000 -13856.378 -13856.378 -14009.213 -14009.213 295.66932 295.66932 48108.71 48108.71 738.46304 738.46304 Loop time of 71.8187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.950 hours/ns, 13.924 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.603 | 71.603 | 71.603 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16007 | 0.16007 | 0.16007 | 0.0 | 0.22 Other | | 0.01812 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310566.0 ave 310566 max 310566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310566 Ave neighs/atom = 77.641500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.450796713823, Press = -0.442785933530122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13856.378 -13856.378 -14009.213 -14009.213 295.66932 295.66932 48108.71 48108.71 738.46304 738.46304 85000 -13853.94 -13853.94 -14006.037 -14006.037 294.24112 294.24112 48198.099 48198.099 -1480.427 -1480.427 Loop time of 70.4863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.580 hours/ns, 14.187 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.272 | 70.272 | 70.272 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037762 | 0.037762 | 0.037762 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.15896 | 0.15896 | 0.15896 | 0.0 | 0.23 Other | | 0.01775 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310756.0 ave 310756 max 310756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310756 Ave neighs/atom = 77.689000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.468078183978, Press = 0.139257565618776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13853.94 -13853.94 -14006.037 -14006.037 294.24112 294.24112 48198.099 48198.099 -1480.427 -1480.427 86000 -13853.11 -13853.11 -14006.719 -14006.719 297.16611 297.16611 48089.673 48089.673 1620.7447 1620.7447 Loop time of 70.9878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.719 hours/ns, 14.087 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.772 | 70.772 | 70.772 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038168 | 0.038168 | 0.038168 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15967 | 0.15967 | 0.15967 | 0.0 | 0.22 Other | | 0.01798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310516.0 ave 310516 max 310516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310516 Ave neighs/atom = 77.629000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.468908910919, Press = -0.0835364020308737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13853.11 -13853.11 -14006.719 -14006.719 297.16611 297.16611 48089.673 48089.673 1620.7447 1620.7447 87000 -13850.08 -13850.08 -14003.487 -14003.487 296.77639 296.77639 48211.172 48211.172 -1616.791 -1616.791 Loop time of 71.0399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.824 | 70.824 | 70.824 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037589 | 0.037589 | 0.037589 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15993 | 0.15993 | 0.15993 | 0.0 | 0.23 Other | | 0.01801 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310640.0 ave 310640 max 310640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310640 Ave neighs/atom = 77.660000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.496592825068, Press = -0.137629270355213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13850.08 -13850.08 -14003.487 -14003.487 296.77639 296.77639 48211.172 48211.172 -1616.791 -1616.791 88000 -13855.315 -13855.315 -14005.605 -14005.605 290.74492 290.74492 48098.02 48098.02 1428.9715 1428.9715 Loop time of 70.8301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.675 hours/ns, 14.118 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.614 | 70.614 | 70.614 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037801 | 0.037801 | 0.037801 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.23 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310460.0 ave 310460 max 310460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310460 Ave neighs/atom = 77.615000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.501109138658, Press = 0.0331654328409172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13855.315 -13855.315 -14005.605 -14005.605 290.74492 290.74492 48098.02 48098.02 1428.9715 1428.9715 89000 -13858.829 -13858.829 -14009.699 -14009.699 291.86775 291.86775 48164.104 48164.104 -993.97721 -993.97721 Loop time of 70.9331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.704 hours/ns, 14.098 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.716 | 70.716 | 70.716 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037614 | 0.037614 | 0.037614 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.23 Other | | 0.01804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310720.0 ave 310720 max 310720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310720 Ave neighs/atom = 77.680000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.498350816433, Press = -0.153722252205243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13858.829 -13858.829 -14009.699 -14009.699 291.86775 291.86775 48164.104 48164.104 -993.97721 -993.97721 90000 -13852.801 -13852.801 -14004.691 -14004.691 293.8415 293.8415 48124.649 48124.649 771.03537 771.03537 Loop time of 70.742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.651 hours/ns, 14.136 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.527 | 70.527 | 70.527 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03779 | 0.03779 | 0.03779 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.22 Other | | 0.01789 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310648.0 ave 310648 max 310648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310648 Ave neighs/atom = 77.662000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.49221948361, Press = -0.0767050260115115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13852.801 -13852.801 -14004.691 -14004.691 293.8415 293.8415 48124.649 48124.649 771.03537 771.03537 91000 -13856.594 -13856.594 -14005.104 -14005.104 287.30224 287.30224 48191.547 48191.547 -1356.503 -1356.503 Loop time of 70.8193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.672 hours/ns, 14.120 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.604 | 70.604 | 70.604 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037925 | 0.037925 | 0.037925 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15926 | 0.15926 | 0.15926 | 0.0 | 0.22 Other | | 0.01831 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310590.0 ave 310590 max 310590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310590 Ave neighs/atom = 77.647500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.495895008273, Press = -0.350727776434864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13856.594 -13856.594 -14005.104 -14005.104 287.30224 287.30224 48191.547 48191.547 -1356.503 -1356.503 92000 -13847.965 -13847.965 -14001.635 -14001.635 297.28343 297.28343 48076.193 48076.193 2601.429 2601.429 Loop time of 70.1776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.494 hours/ns, 14.250 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.965 | 69.965 | 69.965 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037242 | 0.037242 | 0.037242 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.15722 | 0.15722 | 0.15722 | 0.0 | 0.22 Other | | 0.01796 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310468.0 ave 310468 max 310468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310468 Ave neighs/atom = 77.617000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.517727225893, Press = 0.663242931271047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13847.965 -13847.965 -14001.635 -14001.635 297.28343 297.28343 48076.193 48076.193 2601.429 2601.429 93000 -13854.5 -13854.5 -14006.443 -14006.443 293.94394 293.94394 48168.34 48168.34 -694.04771 -694.04771 Loop time of 71.0695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.071 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.855 | 70.855 | 70.855 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037633 | 0.037633 | 0.037633 | 0.0 | 0.05 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.22 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310592.0 ave 310592 max 310592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310592 Ave neighs/atom = 77.648000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507005873557, Press = -0.566297768507649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13854.5 -13854.5 -14006.443 -14006.443 293.94394 293.94394 48168.34 48168.34 -694.04771 -694.04771 94000 -13855.564 -13855.564 -14005.962 -14005.962 290.95439 290.95439 48146.482 48146.482 -18.895279 -18.895279 Loop time of 71.4354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.843 hours/ns, 13.999 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.22 | 71.22 | 71.22 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037796 | 0.037796 | 0.037796 | 0.0 | 0.05 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 0.22 Other | | 0.01806 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310586.0 ave 310586 max 310586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310586 Ave neighs/atom = 77.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4868086898, Press = 0.288653185223295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13855.564 -13855.564 -14005.962 -14005.962 290.95439 290.95439 48146.482 48146.482 -18.895279 -18.895279 95000 -13854.205 -13854.205 -14005.685 -14005.685 293.04857 293.04857 48140.005 48140.005 155.76799 155.76799 Loop time of 70.8697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.686 hours/ns, 14.110 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.655 | 70.655 | 70.655 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037713 | 0.037713 | 0.037713 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1588 | 0.1588 | 0.1588 | 0.0 | 0.22 Other | | 0.01797 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310564.0 ave 310564 max 310564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310564 Ave neighs/atom = 77.641000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470422723935, Press = -0.385279263457252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13854.205 -13854.205 -14005.685 -14005.685 293.04857 293.04857 48140.005 48140.005 155.76799 155.76799 96000 -13860.542 -13860.542 -14012.25 -14012.25 293.48942 293.48942 48154.296 48154.296 -965.29194 -965.29194 Loop time of 71.2018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.778 hours/ns, 14.045 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.987 | 70.987 | 70.987 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037688 | 0.037688 | 0.037688 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.22 Other | | 0.01789 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310630.0 ave 310630 max 310630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310630 Ave neighs/atom = 77.657500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.456298179489, Press = 0.379041285713211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13860.542 -13860.542 -14012.25 -14012.25 293.48942 293.48942 48154.296 48154.296 -965.29194 -965.29194 97000 -13854.551 -13854.551 -14007.345 -14007.345 295.5919 295.5919 48060.019 48060.019 2261.4074 2261.4074 Loop time of 69.9581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.744 | 69.744 | 69.744 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15897 | 0.15897 | 0.15897 | 0.0 | 0.23 Other | | 0.01777 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310728.0 ave 310728 max 310728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310728 Ave neighs/atom = 77.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.446991472218, Press = -0.757283251164972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13854.551 -13854.551 -14007.345 -14007.345 295.5919 295.5919 48060.019 48060.019 2261.4074 2261.4074 98000 -13847.611 -13847.611 -14003.579 -14003.579 301.72952 301.72952 48202.33 48202.33 -1248.6949 -1248.6949 Loop time of 70.7271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.646 hours/ns, 14.139 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.513 | 70.513 | 70.513 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037972 | 0.037972 | 0.037972 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.22 Other | | 0.01785 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310774.0 ave 310774 max 310774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310774 Ave neighs/atom = 77.693500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452424485669, Press = 0.20975253372976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13847.611 -13847.611 -14003.579 -14003.579 301.72952 301.72952 48202.33 48202.33 -1248.6949 -1248.6949 99000 -13856.047 -13856.047 -14008.384 -14008.384 294.70709 294.70709 48114.777 48114.777 645.36505 645.36505 Loop time of 69.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.437 hours/ns, 14.291 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.761 | 69.761 | 69.761 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037374 | 0.037374 | 0.037374 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15793 | 0.15793 | 0.15793 | 0.0 | 0.23 Other | | 0.01771 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310472.0 ave 310472 max 310472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310472 Ave neighs/atom = 77.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469029622524, Press = 0.0400600736772687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13856.047 -13856.047 -14008.384 -14008.384 294.70709 294.70709 48114.777 48114.777 645.36505 645.36505 100000 -13850.44 -13850.44 -14004.685 -14004.685 298.39687 298.39687 48169.084 48169.084 -389.79308 -389.79308 Loop time of 68.8789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.133 hours/ns, 14.518 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.669 | 68.669 | 68.669 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037049 | 0.037049 | 0.037049 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.15561 | 0.15561 | 0.15561 | 0.0 | 0.23 Other | | 0.01759 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310620.0 ave 310620 max 310620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310620 Ave neighs/atom = 77.655000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.462555192514, Press = -0.404332306915584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13850.44 -13850.44 -14004.685 -14004.685 298.39687 298.39687 48169.084 48169.084 -389.79308 -389.79308 101000 -13850.647 -13850.647 -14005.73 -14005.73 300.01776 300.01776 48171.454 48171.454 -567.94806 -567.94806 Loop time of 67.491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.747 hours/ns, 14.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.28 | 67.28 | 67.28 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03663 | 0.03663 | 0.03663 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15732 | 0.15732 | 0.15732 | 0.0 | 0.23 Other | | 0.01743 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310638.0 ave 310638 max 310638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310638 Ave neighs/atom = 77.659500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466759127902, Press = 0.240341487082611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13850.647 -13850.647 -14005.73 -14005.73 300.01776 300.01776 48171.454 48171.454 -567.94806 -567.94806 102000 -13856.775 -13856.775 -14007.667 -14007.667 291.90973 291.90973 48086.248 48086.248 1478.4533 1478.4533 Loop time of 66.9753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.604 hours/ns, 14.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.768 | 66.768 | 66.768 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036545 | 0.036545 | 0.036545 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.23 Other | | 0.01723 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310610.0 ave 310610 max 310610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310610 Ave neighs/atom = 77.652500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.472991497901, Press = -0.802935832155474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13856.775 -13856.775 -14007.667 -14007.667 291.90973 291.90973 48086.248 48086.248 1478.4533 1478.4533 103000 -13854.088 -13854.088 -14006.111 -14006.111 294.09942 294.09942 48219.959 48219.959 -2177.68 -2177.68 Loop time of 68.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.089 hours/ns, 14.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.511 | 68.511 | 68.511 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036904 | 0.036904 | 0.036904 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15553 | 0.15553 | 0.15553 | 0.0 | 0.23 Other | | 0.01737 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310600.0 ave 310600 max 310600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310600 Ave neighs/atom = 77.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479809859467, Press = 0.361446047597201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13854.088 -13854.088 -14006.111 -14006.111 294.09942 294.09942 48219.959 48219.959 -2177.68 -2177.68 104000 -13854.591 -13854.591 -14003.136 -14003.136 287.37096 287.37096 48069.867 48069.867 2492.0713 2492.0713 Loop time of 68.0347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.899 hours/ns, 14.698 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.825 | 67.825 | 67.825 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.23 Other | | 0.01737 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310512.0 ave 310512 max 310512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310512 Ave neighs/atom = 77.628000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.472379336407, Press = -0.172819077732057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13854.591 -13854.591 -14003.136 -14003.136 287.37096 287.37096 48069.867 48069.867 2492.0713 2492.0713 105000 -13856.178 -13856.178 -14005.469 -14005.469 288.81283 288.81283 48187.096 48187.096 -1175.3642 -1175.3642 Loop time of 67.5031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.751 hours/ns, 14.814 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.295 | 67.295 | 67.295 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036655 | 0.036655 | 0.036655 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.23 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310644.0 ave 310644 max 310644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310644 Ave neighs/atom = 77.661000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.482910452987, Press = -0.0988732521616314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13856.178 -13856.178 -14005.469 -14005.469 288.81283 288.81283 48187.096 48187.096 -1175.3642 -1175.3642 106000 -13852.756 -13852.756 -14005.853 -14005.853 296.17699 296.17699 48123.967 48123.967 684.85732 684.85732 Loop time of 67.9612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.878 hours/ns, 14.714 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.749 | 67.749 | 67.749 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036975 | 0.036975 | 0.036975 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.23 Other | | 0.01738 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310524.0 ave 310524 max 310524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310524 Ave neighs/atom = 77.631000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.480742193635, Press = 0.241062697544703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13852.756 -13852.756 -14005.853 -14005.853 296.17699 296.17699 48123.967 48123.967 684.85732 684.85732 107000 -13857.7 -13857.7 -14008.895 -14008.895 292.49683 292.49683 48162.372 48162.372 -758.49282 -758.49282 Loop time of 68.395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 18.999 hours/ns, 14.621 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.185 | 68.185 | 68.185 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036732 | 0.036732 | 0.036732 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.1555 | 0.1555 | 0.1555 | 0.0 | 0.23 Other | | 0.01744 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310534.0 ave 310534 max 310534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310534 Ave neighs/atom = 77.633500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483515934921, Press = -0.363816556763829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13857.7 -13857.7 -14008.895 -14008.895 292.49683 292.49683 48162.372 48162.372 -758.49282 -758.49282 108000 -13852.714 -13852.714 -14004.292 -14004.292 293.23768 293.23768 48148.347 48148.347 225.46631 225.46631 Loop time of 68.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.926 hours/ns, 14.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.924 | 67.924 | 67.924 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036583 | 0.036583 | 0.036583 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.23 Other | | 0.01725 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310752.0 ave 310752 max 310752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310752 Ave neighs/atom = 77.688000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466424927763, Press = 0.1340730377685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13852.714 -13852.714 -14004.292 -14004.292 293.23768 293.23768 48148.347 48148.347 225.46631 225.46631 109000 -13856.465 -13856.465 -14005.685 -14005.685 288.67601 288.67601 48116.445 48116.445 810.47306 810.47306 Loop time of 68.1433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.929 hours/ns, 14.675 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.934 | 67.934 | 67.934 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036732 | 0.036732 | 0.036732 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.23 Other | | 0.01737 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310588.0 ave 310588 max 310588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310588 Ave neighs/atom = 77.647000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458170117936, Press = 0.101134414069831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13856.465 -13856.465 -14005.685 -14005.685 288.67601 288.67601 48116.445 48116.445 810.47306 810.47306 110000 -13851.147 -13851.147 -14003.382 -14003.382 294.50721 294.50721 48198.087 48198.087 -1227.0478 -1227.0478 Loop time of 67.5701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.769 hours/ns, 14.799 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.362 | 67.362 | 67.362 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03681 | 0.03681 | 0.03681 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.23 Other | | 0.01735 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310460.0 ave 310460 max 310460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310460 Ave neighs/atom = 77.615000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.454662112741, Press = -0.328178080113362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13851.147 -13851.147 -14003.382 -14003.382 294.50721 294.50721 48198.087 48198.087 -1227.0478 -1227.0478 111000 -13857.125 -13857.125 -14007.62 -14007.62 291.14301 291.14301 48083.043 48083.043 1597.5235 1597.5235 Loop time of 67.8341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.843 hours/ns, 14.742 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.626 | 67.626 | 67.626 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036624 | 0.036624 | 0.036624 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15409 | 0.15409 | 0.15409 | 0.0 | 0.23 Other | | 0.01728 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310460.0 ave 310460 max 310460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310460 Ave neighs/atom = 77.615000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.439119493688, Press = 0.442999979733877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13857.125 -13857.125 -14007.62 -14007.62 291.14301 291.14301 48083.043 48083.043 1597.5235 1597.5235 112000 -13855.285 -13855.285 -14004.806 -14004.806 289.25759 289.25759 48163.466 48163.466 -530.60669 -530.60669 Loop time of 69.061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.184 hours/ns, 14.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.85 | 68.85 | 68.85 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15656 | 0.15656 | 0.15656 | 0.0 | 0.23 Other | | 0.01758 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310712.0 ave 310712 max 310712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310712 Ave neighs/atom = 77.678000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.425446125841, Press = -0.322517064143012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13855.285 -13855.285 -14004.806 -14004.806 289.25759 289.25759 48163.466 48163.466 -530.60669 -530.60669 113000 -13851.636 -13851.636 -14004.18 -14004.18 295.10671 295.10671 48160.409 48160.409 -262.85316 -262.85316 Loop time of 69.6121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.337 hours/ns, 14.365 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.4 | 69.4 | 69.4 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.23 Other | | 0.01762 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310550.0 ave 310550 max 310550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310550 Ave neighs/atom = 77.637500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411298546335, Press = 0.111753232977263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13851.636 -13851.636 -14004.18 -14004.18 295.10671 295.10671 48160.409 48160.409 -262.85316 -262.85316 114000 -13856.766 -13856.766 -14007.252 -14007.252 291.12506 291.12506 48142.785 48142.785 -62.672801 -62.672801 Loop time of 67.5009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.750 hours/ns, 14.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.289 | 67.289 | 67.289 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036508 | 0.036508 | 0.036508 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15783 | 0.15783 | 0.15783 | 0.0 | 0.23 Other | | 0.01727 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310374.0 ave 310374 max 310374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310374 Ave neighs/atom = 77.593500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.408745197736, Press = -0.0690188036590029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13856.766 -13856.766 -14007.252 -14007.252 291.12506 291.12506 48142.785 48142.785 -62.672801 -62.672801 115000 -13851.975 -13851.975 -14004.191 -14004.191 294.47279 294.47279 48144.971 48144.971 214.68093 214.68093 Loop time of 67.4698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.742 hours/ns, 14.821 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.261 | 67.261 | 67.261 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037021 | 0.037021 | 0.037021 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 0.23 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310654.0 ave 310654 max 310654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310654 Ave neighs/atom = 77.663500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.415888078181, Press = -0.0567858675028285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13851.975 -13851.975 -14004.191 -14004.191 294.47279 294.47279 48144.971 48144.971 214.68093 214.68093 116000 -13851.294 -13851.294 -14007 -14007 301.22423 301.22423 48182.563 48182.563 -1168.2573 -1168.2573 Loop time of 67.7693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.825 hours/ns, 14.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.553 | 67.553 | 67.553 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037259 | 0.037259 | 0.037259 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.24 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310582.0 ave 310582 max 310582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310582 Ave neighs/atom = 77.645500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.420403738441, Press = -0.0644923673551473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13851.294 -13851.294 -14007 -14007 301.22423 301.22423 48182.563 48182.563 -1168.2573 -1168.2573 117000 -13853.142 -13853.142 -14007.044 -14007.044 297.735 297.735 48106.212 48106.212 1126.2768 1126.2768 Loop time of 67.796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.832 hours/ns, 14.750 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.587 | 67.587 | 67.587 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.23 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310544.0 ave 310544 max 310544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310544 Ave neighs/atom = 77.636000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.419483422747, Press = 0.216751597470961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13853.142 -13853.142 -14007.044 -14007.044 297.735 297.735 48106.212 48106.212 1126.2768 1126.2768 118000 -13856.463 -13856.463 -14008.034 -14008.034 293.22455 293.22455 48185.666 48185.666 -1323.8178 -1323.8178 Loop time of 68.0962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.916 hours/ns, 14.685 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.887 | 67.887 | 67.887 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036862 | 0.036862 | 0.036862 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.23 Other | | 0.01746 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310664.0 ave 310664 max 310664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310664 Ave neighs/atom = 77.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434813567868, Press = -0.643186039729477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13856.463 -13856.463 -14008.034 -14008.034 293.22455 293.22455 48185.666 48185.666 -1323.8178 -1323.8178 119000 -13850.878 -13850.878 -14004.598 -14004.598 297.38101 297.38101 48136.731 48136.731 465.26543 465.26543 Loop time of 67.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.855 hours/ns, 14.733 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.666 | 67.666 | 67.666 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036704 | 0.036704 | 0.036704 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.23 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310730.0 ave 310730 max 310730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310730 Ave neighs/atom = 77.682500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.433045361105, Press = 0.3778219565946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13850.878 -13850.878 -14004.598 -14004.598 297.38101 297.38101 48136.731 48136.731 465.26543 465.26543 120000 -13855.119 -13855.119 -14004.762 -14004.762 289.49597 289.49597 48139.551 48139.551 188.51741 188.51741 Loop time of 67.5748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.771 hours/ns, 14.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.366 | 67.366 | 67.366 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036938 | 0.036938 | 0.036938 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.23 Other | | 0.01734 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310610.0 ave 310610 max 310610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310610 Ave neighs/atom = 77.652500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438523725285, Press = -0.222364149940975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13855.119 -13855.119 -14004.762 -14004.762 289.49597 289.49597 48139.551 48139.551 188.51741 188.51741 121000 -13856.573 -13856.573 -14006.73 -14006.73 290.48983 290.48983 48142.696 48142.696 -43.822743 -43.822743 Loop time of 67.3506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.708 hours/ns, 14.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.143 | 67.143 | 67.143 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03655 | 0.03655 | 0.03655 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.23 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310500.0 ave 310500 max 310500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310500 Ave neighs/atom = 77.625000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45025978478, Press = 0.0387015012975066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13856.573 -13856.573 -14006.73 -14006.73 290.48983 290.48983 48142.696 48142.696 -43.822743 -43.822743 122000 -13851.355 -13851.355 -14008.821 -14008.821 304.62812 304.62812 48128.625 48128.625 237.29337 237.29337 Loop time of 68.0639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.907 hours/ns, 14.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.855 | 67.855 | 67.855 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036624 | 0.036624 | 0.036624 | 0.0 | 0.05 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.23 Other | | 0.01738 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310596.0 ave 310596 max 310596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310596 Ave neighs/atom = 77.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.443983944853, Press = -0.0898388137243064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13851.355 -13851.355 -14008.821 -14008.821 304.62812 304.62812 48128.625 48128.625 237.29337 237.29337 123000 -13853.461 -13853.461 -14007.317 -14007.317 297.64573 297.64573 48220.156 48220.156 -2289.7727 -2289.7727 Loop time of 67.8052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.835 hours/ns, 14.748 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.596 | 67.596 | 67.596 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036866 | 0.036866 | 0.036866 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.23 Other | | 0.01734 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310638.0 ave 310638 max 310638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310638 Ave neighs/atom = 77.659500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438458855824, Press = -0.3283971482801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13853.461 -13853.461 -14007.317 -14007.317 297.64573 297.64573 48220.156 48220.156 -2289.7727 -2289.7727 124000 -13856.206 -13856.206 -14007.751 -14007.751 293.17414 293.17414 48098.68 48098.68 1156.7253 1156.7253 Loop time of 68.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.971 hours/ns, 14.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.088 | 68.088 | 68.088 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036755 | 0.036755 | 0.036755 | 0.0 | 0.05 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.15498 | 0.15498 | 0.15498 | 0.0 | 0.23 Other | | 0.01738 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310524.0 ave 310524 max 310524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310524 Ave neighs/atom = 77.631000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.444932226753, Press = 0.445075656550642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13856.206 -13856.206 -14007.751 -14007.751 293.17414 293.17414 48098.68 48098.68 1156.7253 1156.7253 125000 -13850.718 -13850.718 -14006.427 -14006.427 301.23075 301.23075 48162.549 48162.549 -424.00886 -424.00886 Loop time of 68.7207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.089 hours/ns, 14.552 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.51 | 68.51 | 68.51 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036975 | 0.036975 | 0.036975 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15621 | 0.15621 | 0.15621 | 0.0 | 0.23 Other | | 0.01754 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310614.0 ave 310614 max 310614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310614 Ave neighs/atom = 77.653500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.451814356961, Press = -0.378803533574187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13850.718 -13850.718 -14006.427 -14006.427 301.23075 301.23075 48162.549 48162.549 -424.00886 -424.00886 126000 -13855.747 -13855.747 -14006.912 -14006.912 292.4392 292.4392 48157.386 48157.386 -552.6802 -552.6802 Loop time of 68.674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.076 hours/ns, 14.562 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.463 | 68.463 | 68.463 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036786 | 0.036786 | 0.036786 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.23 Other | | 0.01758 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310596.0 ave 310596 max 310596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310596 Ave neighs/atom = 77.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.445791181602, Press = 0.143160569134928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13855.747 -13855.747 -14006.912 -14006.912 292.4392 292.4392 48157.386 48157.386 -552.6802 -552.6802 127000 -13856.282 -13856.282 -14007.19 -14007.19 291.94184 291.94184 48110.752 48110.752 789.36228 789.36228 Loop time of 68.0613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.906 hours/ns, 14.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.852 | 67.852 | 67.852 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036836 | 0.036836 | 0.036836 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.23 Other | | 0.0176 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310446.0 ave 310446 max 310446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310446 Ave neighs/atom = 77.611500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.44011336406, Press = -0.272913585410472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13856.282 -13856.282 -14007.19 -14007.19 291.94184 291.94184 48110.752 48110.752 789.36228 789.36228 128000 -13854.073 -13854.073 -14002.181 -14002.181 286.52607 286.52607 48167.695 48167.695 -359.15848 -359.15848 Loop time of 67.574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.771 hours/ns, 14.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.365 | 67.365 | 67.365 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03687 | 0.03687 | 0.03687 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.23 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310568.0 ave 310568 max 310568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310568 Ave neighs/atom = 77.642000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421037761229, Press = 0.210514054082976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13854.073 -13854.073 -14002.181 -14002.181 286.52607 286.52607 48167.695 48167.695 -359.15848 -359.15848 129000 -13856.664 -13856.664 -14006.685 -14006.685 290.22673 290.22673 48122.116 48122.116 489.17823 489.17823 Loop time of 67.5841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.773 hours/ns, 14.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.375 | 67.375 | 67.375 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036585 | 0.036585 | 0.036585 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.23 Other | | 0.01734 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310454.0 ave 310454 max 310454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310454 Ave neighs/atom = 77.613500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.417695899796, Press = -0.0890861499460161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13856.664 -13856.664 -14006.685 -14006.685 290.22673 290.22673 48122.116 48122.116 489.17823 489.17823 130000 -13853.51 -13853.51 -14004.246 -14004.246 291.60975 291.60975 48173.535 48173.535 -698.65702 -698.65702 Loop time of 67.9092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.864 hours/ns, 14.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.699 | 67.699 | 67.699 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036787 | 0.036787 | 0.036787 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15573 | 0.15573 | 0.15573 | 0.0 | 0.23 Other | | 0.01732 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310558.0 ave 310558 max 310558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310558 Ave neighs/atom = 77.639500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.408798126732, Press = 0.0108879592667944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13853.51 -13853.51 -14004.246 -14004.246 291.60975 291.60975 48173.535 48173.535 -698.65702 -698.65702 131000 -13850.258 -13850.258 -14004.49 -14004.49 298.37141 298.37141 48127.131 48127.131 771.58495 771.58495 Loop time of 67.9834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.884 hours/ns, 14.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.774 | 67.774 | 67.774 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036747 | 0.036747 | 0.036747 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.23 Other | | 0.0174 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310492.0 ave 310492 max 310492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310492 Ave neighs/atom = 77.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402647543858, Press = -0.079794419782421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13850.258 -13850.258 -14004.49 -14004.49 298.37141 298.37141 48127.131 48127.131 771.58495 771.58495 132000 -13856.1 -13856.1 -14008.158 -14008.158 294.16681 294.16681 48203.525 48203.525 -1932.1053 -1932.1053 Loop time of 67.8859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.857 hours/ns, 14.731 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.677 | 67.677 | 67.677 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036658 | 0.036658 | 0.036658 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.23 Other | | 0.01743 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310522.0 ave 310522 max 310522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310522 Ave neighs/atom = 77.630500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.414787954744, Press = -0.1307907025599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13856.1 -13856.1 -14008.158 -14008.158 294.16681 294.16681 48203.525 48203.525 -1932.1053 -1932.1053 133000 -13851.617 -13851.617 -14005.861 -14005.861 298.39499 298.39499 48082.603 48082.603 1920.4119 1920.4119 Loop time of 68.8808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.134 hours/ns, 14.518 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.671 | 68.671 | 68.671 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.23 Other | | 0.01748 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310572.0 ave 310572 max 310572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310572 Ave neighs/atom = 77.643000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.423808752425, Press = 0.148174763989319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13851.617 -13851.617 -14005.861 -14005.861 298.39499 298.39499 48082.603 48082.603 1920.4119 1920.4119 134000 -13853.789 -13853.789 -14004.271 -14004.271 291.11643 291.11643 48203.338 48203.338 -1431.1728 -1431.1728 Loop time of 68.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.004 hours/ns, 14.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.205 | 68.205 | 68.205 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036974 | 0.036974 | 0.036974 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.23 Other | | 0.01744 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310790.0 ave 310790 max 310790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310790 Ave neighs/atom = 77.697500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.413128887139, Press = -0.197161537468731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13853.789 -13853.789 -14004.271 -14004.271 291.11643 291.11643 48203.338 48203.338 -1431.1728 -1431.1728 135000 -13855.073 -13855.073 -14003.773 -14003.773 287.66878 287.66878 48104.947 48104.947 1483.624 1483.624 Loop time of 67.6576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.794 hours/ns, 14.780 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.449 | 67.449 | 67.449 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036916 | 0.036916 | 0.036916 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.23 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310578.0 ave 310578 max 310578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310578 Ave neighs/atom = 77.644500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41450633285, Press = 0.140995222722994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13855.073 -13855.073 -14003.773 -14003.773 287.66878 287.66878 48104.947 48104.947 1483.624 1483.624 136000 -13854.694 -13854.694 -14003.366 -14003.366 287.61612 287.61612 48141.147 48141.147 335.51579 335.51579 Loop time of 68.3378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.983 hours/ns, 14.633 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.128 | 68.128 | 68.128 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036793 | 0.036793 | 0.036793 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15516 | 0.15516 | 0.15516 | 0.0 | 0.23 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310706.0 ave 310706 max 310706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310706 Ave neighs/atom = 77.676500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411575601408, Press = -0.151471832655917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13854.694 -13854.694 -14003.366 -14003.366 287.61612 287.61612 48141.147 48141.147 335.51579 335.51579 137000 -13858.448 -13858.448 -14008.999 -14008.999 291.25186 291.25186 48119.074 48119.074 498.38447 498.38447 Loop time of 68.0086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.891 hours/ns, 14.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.798 | 67.798 | 67.798 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 0.06 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.23 Other | | 0.01743 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310636.0 ave 310636 max 310636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310636 Ave neighs/atom = 77.659000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411828247912, Press = 0.125716049517812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13858.448 -13858.448 -14008.999 -14008.999 291.25186 291.25186 48119.074 48119.074 498.38447 498.38447 138000 -13853.44 -13853.44 -14002.604 -14002.604 288.56795 288.56795 48206.618 48206.618 -1475.7756 -1475.7756 Loop time of 67.6221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.784 hours/ns, 14.788 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.412 | 67.412 | 67.412 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036499 | 0.036499 | 0.036499 | 0.0 | 0.05 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.15575 | 0.15575 | 0.15575 | 0.0 | 0.23 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310734.0 ave 310734 max 310734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310734 Ave neighs/atom = 77.683500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.401946833608, Press = -0.825418488961668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13853.44 -13853.44 -14002.604 -14002.604 288.56795 288.56795 48206.618 48206.618 -1475.7756 -1475.7756 139000 -13857.583 -13857.583 -14007.654 -14007.654 290.32143 290.32143 48126.664 48126.664 314.35471 314.35471 Loop time of 67.9718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.881 hours/ns, 14.712 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.763 | 67.763 | 67.763 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036814 | 0.036814 | 0.036814 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.23 Other | | 0.01733 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310548.0 ave 310548 max 310548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310548 Ave neighs/atom = 77.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402198473054, Press = 0.474411014145442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13857.583 -13857.583 -14007.654 -14007.654 290.32143 290.32143 48126.664 48126.664 314.35471 314.35471 140000 -13856.651 -13856.651 -14006.226 -14006.226 289.36185 289.36185 48124.221 48124.221 512.47265 512.47265 Loop time of 68.0337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.898 hours/ns, 14.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.825 | 67.825 | 67.825 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036894 | 0.036894 | 0.036894 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.23 Other | | 0.01739 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310692.0 ave 310692 max 310692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310692 Ave neighs/atom = 77.673000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.381127743981, Press = -0.123852840825757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13856.651 -13856.651 -14006.226 -14006.226 289.36185 289.36185 48124.221 48124.221 512.47265 512.47265 141000 -13856.61 -13856.61 -14009.109 -14009.109 295.02014 295.02014 48151.376 48151.376 -470.42941 -470.42941 Loop time of 67.65 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.792 hours/ns, 14.782 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.439 | 67.439 | 67.439 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.23 Other | | 0.01725 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310630.0 ave 310630 max 310630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310630 Ave neighs/atom = 77.657500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378859442199, Press = 0.0229333495872954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13856.61 -13856.61 -14009.109 -14009.109 295.02014 295.02014 48151.376 48151.376 -470.42941 -470.42941 142000 -13853.896 -13853.896 -14006.231 -14006.231 294.70177 294.70177 48150.156 48150.156 -126.03055 -126.03055 Loop time of 68.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.942 hours/ns, 14.665 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.982 | 67.982 | 67.982 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036622 | 0.036622 | 0.036622 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.23 Other | | 0.01733 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310728.0 ave 310728 max 310728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310728 Ave neighs/atom = 77.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371283959213, Press = 0.147085717755492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13853.896 -13853.896 -14006.231 -14006.231 294.70177 294.70177 48150.156 48150.156 -126.03055 -126.03055 143000 -13860.986 -13860.986 -14009.37 -14009.37 287.05929 287.05929 48069.519 48069.519 1798.9539 1798.9539 Loop time of 67.7725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.826 hours/ns, 14.755 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.564 | 67.564 | 67.564 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036769 | 0.036769 | 0.036769 | 0.0 | 0.05 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.23 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310706.0 ave 310706 max 310706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310706 Ave neighs/atom = 77.676500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.359301868924, Press = -0.0900389732552931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13860.986 -13860.986 -14009.37 -14009.37 287.05929 287.05929 48069.519 48069.519 1798.9539 1798.9539 144000 -13853.364 -13853.364 -14004.741 -14004.741 292.84935 292.84935 48213.7 48213.7 -1754.0468 -1754.0468 Loop time of 67.6238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.784 hours/ns, 14.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.416 | 67.416 | 67.416 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036454 | 0.036454 | 0.036454 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.23 Other | | 0.01728 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310820.0 ave 310820 max 310820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310820 Ave neighs/atom = 77.705000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 48145.6344875033 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0