# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431230753660202*${_u_distance} variable latticeconst_converted equal 5.431230753660202*1 lattice diamond ${latticeconst_converted} lattice diamond 5.4312307536602 Lattice spacing in x,y,z = 5.4312308 5.4312308 5.4312308 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.312308 54.312308 54.312308) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_003 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160211.897623003 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160211.897623003*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160211.897623003 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36698.836 -36698.836 -37043.297 -37043.297 333.15 333.15 160211.9 160211.9 2296.4868 2296.4868 1000 -36316.434 -36316.434 -36666.258 -36666.258 338.33645 338.33645 159931.08 159931.08 -655.77172 -655.77172 Loop time of 48.6733 on 1 procs for 1000 steps with 8000 atoms Performance: 1.775 ns/day, 13.520 hours/ns, 20.545 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.129 | 48.129 | 48.129 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077705 | 0.077705 | 0.077705 | 0.0 | 0.16 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.43617 | 0.43617 | 0.43617 | 0.0 | 0.90 Other | | 0.03022 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36316.434 -36316.434 -36666.258 -36666.258 338.33645 338.33645 159931.08 159931.08 -655.77172 -655.77172 2000 -36353.623 -36353.623 -36691.528 -36691.528 326.80894 326.80894 159866.38 159866.38 -43.11862 -43.11862 Loop time of 56.543 on 1 procs for 1000 steps with 8000 atoms Performance: 1.528 ns/day, 15.706 hours/ns, 17.686 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.774 | 55.774 | 55.774 | 0.0 | 98.64 Neigh | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.19 Comm | 0.058758 | 0.058758 | 0.058758 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.57135 | 0.57135 | 0.57135 | 0.0 | 1.01 Other | | 0.03087 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035.00 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227116.0 ave 227116 max 227116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227116 Ave neighs/atom = 28.389500 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36353.623 -36353.623 -36691.528 -36691.528 326.80894 326.80894 159866.38 159866.38 -43.11862 -43.11862 3000 -36330.347 -36330.347 -36681.157 -36681.157 339.29061 339.29061 160101.39 160101.39 -1469.2213 -1469.2213 Loop time of 54.6519 on 1 procs for 1000 steps with 8000 atoms Performance: 1.581 ns/day, 15.181 hours/ns, 18.298 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.968 | 53.968 | 53.968 | 0.0 | 98.75 Neigh | 0.12489 | 0.12489 | 0.12489 | 0.0 | 0.23 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 0.07 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.49047 | 0.49047 | 0.49047 | 0.0 | 0.90 Other | | 0.02944 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227288.0 ave 227288 max 227288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227288 Ave neighs/atom = 28.411000 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36330.347 -36330.347 -36681.157 -36681.157 339.29061 339.29061 160101.39 160101.39 -1469.2213 -1469.2213 4000 -36345.885 -36345.885 -36692.587 -36692.587 335.31768 335.31768 160008.67 160008.67 -633.93608 -633.93608 Loop time of 52.7592 on 1 procs for 1000 steps with 8000 atoms Performance: 1.638 ns/day, 14.655 hours/ns, 18.954 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.032 | 52.032 | 52.032 | 0.0 | 98.62 Neigh | 0.20168 | 0.20168 | 0.20168 | 0.0 | 0.38 Comm | 0.059465 | 0.059465 | 0.059465 | 0.0 | 0.11 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.43603 | 0.43603 | 0.43603 | 0.0 | 0.83 Other | | 0.02972 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227066.0 ave 227066 max 227066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227066 Ave neighs/atom = 28.383250 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36345.885 -36345.885 -36692.587 -36692.587 335.31768 335.31768 160008.67 160008.67 -633.93608 -633.93608 5000 -36329.017 -36329.017 -36688.036 -36688.036 347.22987 347.22987 160074.57 160074.57 -739.31684 -739.31684 Loop time of 55.5087 on 1 procs for 1000 steps with 8000 atoms Performance: 1.557 ns/day, 15.419 hours/ns, 18.015 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.904 | 54.904 | 54.904 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058064 | 0.058064 | 0.058064 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.49109 | 0.49109 | 0.49109 | 0.0 | 0.88 Other | | 0.05516 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227028.0 ave 227028 max 227028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227028 Ave neighs/atom = 28.378500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 340.460817199773, Press = -506.318973701094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36329.017 -36329.017 -36688.036 -36688.036 347.22987 347.22987 160074.57 160074.57 -739.31684 -739.31684 6000 -36348.05 -36348.05 -36689.377 -36689.377 330.11937 330.11937 159806.88 159806.88 13.210734 13.210734 Loop time of 56.3541 on 1 procs for 1000 steps with 8000 atoms Performance: 1.533 ns/day, 15.654 hours/ns, 17.745 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.683 | 55.683 | 55.683 | 0.0 | 98.81 Neigh | 0.13192 | 0.13192 | 0.13192 | 0.0 | 0.23 Comm | 0.05924 | 0.05924 | 0.05924 | 0.0 | 0.11 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.4499 | 0.4499 | 0.4499 | 0.0 | 0.80 Other | | 0.02993 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5080.00 ave 5080 max 5080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227330.0 ave 227330 max 227330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227330 Ave neighs/atom = 28.416250 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.862286317319, Press = -75.2170627810227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36348.05 -36348.05 -36689.377 -36689.377 330.11937 330.11937 159806.88 159806.88 13.210734 13.210734 7000 -36336.535 -36336.535 -36678.025 -36678.025 330.27709 330.27709 159867.64 159867.64 -317.40626 -317.40626 Loop time of 51.07 on 1 procs for 1000 steps with 8000 atoms Performance: 1.692 ns/day, 14.186 hours/ns, 19.581 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.454 | 50.454 | 50.454 | 0.0 | 98.79 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 0.23 Comm | 0.039306 | 0.039306 | 0.039306 | 0.0 | 0.08 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.34948 | 0.34948 | 0.34948 | 0.0 | 0.68 Other | | 0.1098 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227222.0 ave 227222 max 227222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227222 Ave neighs/atom = 28.402750 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.470141477091, Press = -12.166707035852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36336.535 -36336.535 -36678.025 -36678.025 330.27709 330.27709 159867.64 159867.64 -317.40626 -317.40626 8000 -36343.645 -36343.645 -36687.528 -36687.528 332.59151 332.59151 159895.34 159895.34 -0.045636512 -0.045636512 Loop time of 54.8788 on 1 procs for 1000 steps with 8000 atoms Performance: 1.574 ns/day, 15.244 hours/ns, 18.222 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.043 | 54.043 | 54.043 | 0.0 | 98.48 Neigh | 0.17276 | 0.17276 | 0.17276 | 0.0 | 0.31 Comm | 0.079715 | 0.079715 | 0.079715 | 0.0 | 0.15 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.55328 | 0.55328 | 0.55328 | 0.0 | 1.01 Other | | 0.02972 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068.00 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227114.0 ave 227114 max 227114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227114 Ave neighs/atom = 28.389250 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332517186149, Press = 1.6018524082212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36343.645 -36343.645 -36687.528 -36687.528 332.59151 332.59151 159895.34 159895.34 -0.045636512 -0.045636512 9000 -36335.798 -36335.798 -36685.424 -36685.424 338.14502 338.14502 159930.29 159930.29 -372.03067 -372.03067 Loop time of 56.4138 on 1 procs for 1000 steps with 8000 atoms Performance: 1.532 ns/day, 15.670 hours/ns, 17.726 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.656 | 55.656 | 55.656 | 0.0 | 98.66 Neigh | 0.18755 | 0.18755 | 0.18755 | 0.0 | 0.33 Comm | 0.059269 | 0.059269 | 0.059269 | 0.0 | 0.11 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.46182 | 0.46182 | 0.46182 | 0.0 | 0.82 Other | | 0.04956 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227200.0 ave 227200 max 227200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227200 Ave neighs/atom = 28.400000 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.308843989998, Press = -5.05062932425467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36335.798 -36335.798 -36685.424 -36685.424 338.14502 338.14502 159930.29 159930.29 -372.03067 -372.03067 10000 -36341.806 -36341.806 -36688.605 -36688.605 335.41172 335.41172 159850.47 159850.47 -31.719473 -31.719473 Loop time of 52.3658 on 1 procs for 1000 steps with 8000 atoms Performance: 1.650 ns/day, 14.546 hours/ns, 19.096 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.692 | 51.692 | 51.692 | 0.0 | 98.71 Neigh | 0.10502 | 0.10502 | 0.10502 | 0.0 | 0.20 Comm | 0.039295 | 0.039295 | 0.039295 | 0.0 | 0.08 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.47925 | 0.47925 | 0.47925 | 0.0 | 0.92 Other | | 0.05037 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227458.0 ave 227458 max 227458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227458 Ave neighs/atom = 28.432250 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271692473192, Press = -5.24138476468553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36341.806 -36341.806 -36688.605 -36688.605 335.41172 335.41172 159850.47 159850.47 -31.719473 -31.719473 11000 -36342.697 -36342.697 -36690.197 -36690.197 336.08915 336.08915 159905.15 159905.15 -198.66207 -198.66207 Loop time of 54.144 on 1 procs for 1000 steps with 8000 atoms Performance: 1.596 ns/day, 15.040 hours/ns, 18.469 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.322 | 53.322 | 53.322 | 0.0 | 98.48 Neigh | 0.19591 | 0.19591 | 0.19591 | 0.0 | 0.36 Comm | 0.039409 | 0.039409 | 0.039409 | 0.0 | 0.07 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.53681 | 0.53681 | 0.53681 | 0.0 | 0.99 Other | | 0.04981 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227450.0 ave 227450 max 227450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227450 Ave neighs/atom = 28.431250 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.082945277276, Press = -7.76178268314959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36342.697 -36342.697 -36690.197 -36690.197 336.08915 336.08915 159905.15 159905.15 -198.66207 -198.66207 12000 -36338.954 -36338.954 -36685.866 -36685.866 335.52007 335.52007 159797.22 159797.22 427.44781 427.44781 Loop time of 54.6806 on 1 procs for 1000 steps with 8000 atoms Performance: 1.580 ns/day, 15.189 hours/ns, 18.288 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.117 | 54.117 | 54.117 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080204 | 0.080204 | 0.080204 | 0.0 | 0.15 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.45309 | 0.45309 | 0.45309 | 0.0 | 0.83 Other | | 0.03034 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227278.0 ave 227278 max 227278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227278 Ave neighs/atom = 28.409750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156650595246, Press = -2.69665607738484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36338.954 -36338.954 -36685.866 -36685.866 335.52007 335.52007 159797.22 159797.22 427.44781 427.44781 13000 -36347.706 -36347.706 -36689.478 -36689.478 330.54981 330.54981 159906.53 159906.53 -371.69271 -371.69271 Loop time of 51.1941 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.533 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.516 | 50.516 | 50.516 | 0.0 | 98.68 Neigh | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.24 Comm | 0.05954 | 0.05954 | 0.05954 | 0.0 | 0.12 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.45542 | 0.45542 | 0.45542 | 0.0 | 0.89 Other | | 0.03972 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042.00 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227046.0 ave 227046 max 227046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227046 Ave neighs/atom = 28.380750 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.092253606376, Press = -2.64131981986257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36347.706 -36347.706 -36689.478 -36689.478 330.54981 330.54981 159906.53 159906.53 -371.69271 -371.69271 14000 -36340.958 -36340.958 -36686.187 -36686.187 333.89294 333.89294 159767.68 159767.68 381.34738 381.34738 Loop time of 62.8247 on 1 procs for 1000 steps with 8000 atoms Performance: 1.375 ns/day, 17.451 hours/ns, 15.917 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.94 | 61.94 | 61.94 | 0.0 | 98.59 Neigh | 0.20959 | 0.20959 | 0.20959 | 0.0 | 0.33 Comm | 0.077286 | 0.077286 | 0.077286 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.53466 | 0.53466 | 0.53466 | 0.0 | 0.85 Other | | 0.06272 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070.00 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227382.0 ave 227382 max 227382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227382 Ave neighs/atom = 28.422750 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210282223915, Press = -6.51330963602788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36340.958 -36340.958 -36686.187 -36686.187 333.89294 333.89294 159767.68 159767.68 381.34738 381.34738 15000 -36342.34 -36342.34 -36687.497 -36687.497 333.82274 333.82274 159941.39 159941.39 -613.94592 -613.94592 Loop time of 66.6513 on 1 procs for 1000 steps with 8000 atoms Performance: 1.296 ns/day, 18.514 hours/ns, 15.003 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.809 | 65.809 | 65.809 | 0.0 | 98.74 Neigh | 0.13325 | 0.13325 | 0.13325 | 0.0 | 0.20 Comm | 0.10961 | 0.10961 | 0.10961 | 0.0 | 0.16 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.54197 | 0.54197 | 0.54197 | 0.0 | 0.81 Other | | 0.05736 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5039.00 ave 5039 max 5039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227400.0 ave 227400 max 227400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227400 Ave neighs/atom = 28.425000 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196759688521, Press = -4.72841856280317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36342.34 -36342.34 -36687.497 -36687.497 333.82274 333.82274 159941.39 159941.39 -613.94592 -613.94592 16000 -36339.298 -36339.298 -36686.388 -36686.388 335.69294 335.69294 159712.85 159712.85 671.32361 671.32361 Loop time of 64.3471 on 1 procs for 1000 steps with 8000 atoms Performance: 1.343 ns/day, 17.874 hours/ns, 15.541 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.66 | 63.66 | 63.66 | 0.0 | 98.93 Neigh | 0.092981 | 0.092981 | 0.092981 | 0.0 | 0.14 Comm | 0.069028 | 0.069028 | 0.069028 | 0.0 | 0.11 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.49455 | 0.49455 | 0.49455 | 0.0 | 0.77 Other | | 0.03014 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062.00 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227558.0 ave 227558 max 227558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227558 Ave neighs/atom = 28.444750 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.112857340169, Press = -3.63428384149745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36339.298 -36339.298 -36686.388 -36686.388 335.69294 335.69294 159712.85 159712.85 671.32361 671.32361 17000 -36337.872 -36337.872 -36685.653 -36685.653 336.36112 336.36112 159688.04 159688.04 734.63783 734.63783 Loop time of 71.4445 on 1 procs for 1000 steps with 8000 atoms Performance: 1.209 ns/day, 19.846 hours/ns, 13.997 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.314 | 70.314 | 70.314 | 0.0 | 98.42 Neigh | 0.26589 | 0.26589 | 0.26589 | 0.0 | 0.37 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 0.17 Output | 6.54e-05 | 6.54e-05 | 6.54e-05 | 0.0 | 0.00 Modify | 0.69394 | 0.69394 | 0.69394 | 0.0 | 0.97 Other | | 0.04967 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5072.00 ave 5072 max 5072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227546.0 ave 227546 max 227546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227546 Ave neighs/atom = 28.443250 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.099056719664, Press = -2.3913650740134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36337.872 -36337.872 -36685.653 -36685.653 336.36112 336.36112 159688.04 159688.04 734.63783 734.63783 18000 -36338.281 -36338.281 -36684.457 -36684.457 334.80864 334.80864 159927.35 159927.35 -607.54951 -607.54951 Loop time of 68.0914 on 1 procs for 1000 steps with 8000 atoms Performance: 1.269 ns/day, 18.914 hours/ns, 14.686 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.247 | 67.247 | 67.247 | 0.0 | 98.76 Neigh | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.22 Comm | 0.099421 | 0.099421 | 0.099421 | 0.0 | 0.15 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.52373 | 0.52373 | 0.52373 | 0.0 | 0.77 Other | | 0.07181 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060.00 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227492.0 ave 227492 max 227492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227492 Ave neighs/atom = 28.436500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.220631165229, Press = -2.12093879851529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36338.281 -36338.281 -36684.457 -36684.457 334.80864 334.80864 159927.35 159927.35 -607.54951 -607.54951 19000 -36345.596 -36345.596 -36685.742 -36685.742 328.97649 328.97649 159908.25 159908.25 -656.48496 -656.48496 Loop time of 69.9488 on 1 procs for 1000 steps with 8000 atoms Performance: 1.235 ns/day, 19.430 hours/ns, 14.296 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.907 | 68.907 | 68.907 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098835 | 0.098835 | 0.098835 | 0.0 | 0.14 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.89188 | 0.89188 | 0.89188 | 0.0 | 1.28 Other | | 0.05061 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068.00 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227304.0 ave 227304 max 227304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227304 Ave neighs/atom = 28.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175783952729, Press = -2.57772488144192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36345.596 -36345.596 -36685.742 -36685.742 328.97649 328.97649 159908.25 159908.25 -656.48496 -656.48496 20000 -36340.428 -36340.428 -36686.794 -36686.794 334.99262 334.99262 159841.62 159841.62 100.52618 100.52618 Loop time of 65.5694 on 1 procs for 1000 steps with 8000 atoms Performance: 1.318 ns/day, 18.214 hours/ns, 15.251 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.669 | 64.669 | 64.669 | 0.0 | 98.63 Neigh | 0.099358 | 0.099358 | 0.099358 | 0.0 | 0.15 Comm | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.17 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.62137 | 0.62137 | 0.62137 | 0.0 | 0.95 Other | | 0.07029 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227492.0 ave 227492 max 227492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227492 Ave neighs/atom = 28.436500 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170011813094, Press = -2.84489718269764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36340.428 -36340.428 -36686.794 -36686.794 334.99262 334.99262 159841.62 159841.62 100.52618 100.52618 21000 -36348.599 -36348.599 -36691.785 -36691.785 331.91698 331.91698 160004.63 160004.63 -677.59764 -677.59764 Loop time of 60.9697 on 1 procs for 1000 steps with 8000 atoms Performance: 1.417 ns/day, 16.936 hours/ns, 16.402 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.139 | 60.139 | 60.139 | 0.0 | 98.64 Neigh | 0.22069 | 0.22069 | 0.22069 | 0.0 | 0.36 Comm | 0.088926 | 0.088926 | 0.088926 | 0.0 | 0.15 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.45141 | 0.45141 | 0.45141 | 0.0 | 0.74 Other | | 0.06938 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070.00 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227218.0 ave 227218 max 227218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227218 Ave neighs/atom = 28.402250 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.067822966398, Press = 0.218628770911683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36348.599 -36348.599 -36691.785 -36691.785 331.91698 331.91698 160004.63 160004.63 -677.59764 -677.59764 22000 -36332.21 -36332.21 -36681.664 -36681.664 337.97834 337.97834 159794 159794 101.2917 101.2917 Loop time of 55.6663 on 1 procs for 1000 steps with 8000 atoms Performance: 1.552 ns/day, 15.463 hours/ns, 17.964 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.981 | 54.981 | 54.981 | 0.0 | 98.77 Neigh | 0.15816 | 0.15816 | 0.15816 | 0.0 | 0.28 Comm | 0.039448 | 0.039448 | 0.039448 | 0.0 | 0.07 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.45804 | 0.45804 | 0.45804 | 0.0 | 0.82 Other | | 0.02997 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5083.00 ave 5083 max 5083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227502.0 ave 227502 max 227502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227502 Ave neighs/atom = 28.437750 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.079616053109, Press = -0.96940332396627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36332.21 -36332.21 -36681.664 -36681.664 337.97834 337.97834 159794 159794 101.2917 101.2917 23000 -36344.296 -36344.296 -36685.562 -36685.562 330.0598 330.0598 159708.05 159708.05 513.84289 513.84289 Loop time of 48.4855 on 1 procs for 1000 steps with 8000 atoms Performance: 1.782 ns/day, 13.468 hours/ns, 20.625 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.987 | 47.987 | 47.987 | 0.0 | 98.97 Neigh | 0.062549 | 0.062549 | 0.062549 | 0.0 | 0.13 Comm | 0.038212 | 0.038212 | 0.038212 | 0.0 | 0.08 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.36808 | 0.36808 | 0.36808 | 0.0 | 0.76 Other | | 0.02998 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227380.0 ave 227380 max 227380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227380 Ave neighs/atom = 28.422500 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.076588007215, Press = -2.10301022030684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36344.296 -36344.296 -36685.562 -36685.562 330.0598 330.0598 159708.05 159708.05 513.84289 513.84289 24000 -36351.279 -36351.279 -36694.027 -36694.027 331.4931 331.4931 159806.44 159806.44 234.64556 234.64556 Loop time of 48.0487 on 1 procs for 1000 steps with 8000 atoms Performance: 1.798 ns/day, 13.347 hours/ns, 20.812 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.472 | 47.472 | 47.472 | 0.0 | 98.80 Neigh | 0.07173 | 0.07173 | 0.07173 | 0.0 | 0.15 Comm | 0.038809 | 0.038809 | 0.038809 | 0.0 | 0.08 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.41604 | 0.41604 | 0.41604 | 0.0 | 0.87 Other | | 0.05016 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078.00 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227386.0 ave 227386 max 227386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227386 Ave neighs/atom = 28.423250 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.056787542024, Press = -1.64033142556103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36351.279 -36351.279 -36694.027 -36694.027 331.4931 331.4931 159806.44 159806.44 234.64556 234.64556 25000 -36341.67 -36341.67 -36683.492 -36683.492 330.59784 330.59784 159740.05 159740.05 435.88705 435.88705 Loop time of 42.4776 on 1 procs for 1000 steps with 8000 atoms Performance: 2.034 ns/day, 11.799 hours/ns, 23.542 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.886 | 41.886 | 41.886 | 0.0 | 98.61 Neigh | 0.12511 | 0.12511 | 0.12511 | 0.0 | 0.29 Comm | 0.07975 | 0.07975 | 0.07975 | 0.0 | 0.19 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.35731 | 0.35731 | 0.35731 | 0.0 | 0.84 Other | | 0.02936 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227648.0 ave 227648 max 227648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227648 Ave neighs/atom = 28.456000 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.075708986242, Press = -2.02283966285387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36341.67 -36341.67 -36683.492 -36683.492 330.59784 330.59784 159740.05 159740.05 435.88705 435.88705 26000 -36346.412 -36346.412 -36687.168 -36687.168 329.56709 329.56709 159857.37 159857.37 -443.26229 -443.26229 Loop time of 43.6421 on 1 procs for 1000 steps with 8000 atoms Performance: 1.980 ns/day, 12.123 hours/ns, 22.914 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.08 | 43.08 | 43.08 | 0.0 | 98.71 Neigh | 0.021401 | 0.021401 | 0.021401 | 0.0 | 0.05 Comm | 0.038299 | 0.038299 | 0.038299 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.47231 | 0.47231 | 0.47231 | 0.0 | 1.08 Other | | 0.03021 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227568.0 ave 227568 max 227568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227568 Ave neighs/atom = 28.446000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.062990476723, Press = -1.96794731287809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36346.412 -36346.412 -36687.168 -36687.168 329.56709 329.56709 159857.37 159857.37 -443.26229 -443.26229 27000 -36346.666 -36346.666 -36689.843 -36689.843 331.90774 331.90774 159536.19 159536.19 1921.7401 1921.7401 Loop time of 41.4836 on 1 procs for 1000 steps with 8000 atoms Performance: 2.083 ns/day, 11.523 hours/ns, 24.106 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.979 | 40.979 | 40.979 | 0.0 | 98.78 Neigh | 0.072604 | 0.072604 | 0.072604 | 0.0 | 0.18 Comm | 0.038763 | 0.038763 | 0.038763 | 0.0 | 0.09 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.36308 | 0.36308 | 0.36308 | 0.0 | 0.88 Other | | 0.02978 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032.00 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227376.0 ave 227376 max 227376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227376 Ave neighs/atom = 28.422000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.03533488877, Press = -1.18180245461198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36346.666 -36346.666 -36689.843 -36689.843 331.90774 331.90774 159536.19 159536.19 1921.7401 1921.7401 28000 -36339.439 -36339.439 -36684.766 -36684.766 333.98738 333.98738 159676.33 159676.33 948.92681 948.92681 Loop time of 41.2664 on 1 procs for 1000 steps with 8000 atoms Performance: 2.094 ns/day, 11.463 hours/ns, 24.233 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.677 | 40.677 | 40.677 | 0.0 | 98.57 Neigh | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.34 Comm | 0.038729 | 0.038729 | 0.038729 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.35881 | 0.35881 | 0.35881 | 0.0 | 0.87 Other | | 0.04959 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041.00 ave 5041 max 5041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227488.0 ave 227488 max 227488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227488 Ave neighs/atom = 28.436000 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964185812679, Press = -0.706972344866135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36339.439 -36339.439 -36684.766 -36684.766 333.98738 333.98738 159676.33 159676.33 948.92681 948.92681 29000 -36349.142 -36349.142 -36689.014 -36689.014 328.71132 328.71132 159759.48 159759.48 328.51749 328.51749 Loop time of 39.138 on 1 procs for 1000 steps with 8000 atoms Performance: 2.208 ns/day, 10.872 hours/ns, 25.551 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.615 | 38.615 | 38.615 | 0.0 | 98.66 Neigh | 0.11703 | 0.11703 | 0.11703 | 0.0 | 0.30 Comm | 0.058661 | 0.058661 | 0.058661 | 0.0 | 0.15 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.31744 | 0.31744 | 0.31744 | 0.0 | 0.81 Other | | 0.02949 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227554.0 ave 227554 max 227554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227554 Ave neighs/atom = 28.444250 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938642978721, Press = -1.49882750439171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36349.142 -36349.142 -36689.014 -36689.014 328.71132 328.71132 159759.48 159759.48 328.51749 328.51749 30000 -36340.593 -36340.593 -36684.994 -36684.994 333.0917 333.0917 159649.53 159649.53 832.80396 832.80396 Loop time of 37.8497 on 1 procs for 1000 steps with 8000 atoms Performance: 2.283 ns/day, 10.514 hours/ns, 26.420 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.339 | 37.339 | 37.339 | 0.0 | 98.65 Neigh | 0.075439 | 0.075439 | 0.075439 | 0.0 | 0.20 Comm | 0.037461 | 0.037461 | 0.037461 | 0.0 | 0.10 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.36511 | 0.36511 | 0.36511 | 0.0 | 0.96 Other | | 0.03223 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063.00 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227636.0 ave 227636 max 227636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227636 Ave neighs/atom = 28.454500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914689077379, Press = -1.88932159405404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36340.593 -36340.593 -36684.994 -36684.994 333.0917 333.0917 159649.53 159649.53 832.80396 832.80396 31000 -36342.551 -36342.551 -36687.971 -36687.971 334.07817 334.07817 159756.36 159756.36 224.9459 224.9459 Loop time of 38.0537 on 1 procs for 1000 steps with 8000 atoms Performance: 2.270 ns/day, 10.570 hours/ns, 26.279 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.575 | 37.575 | 37.575 | 0.0 | 98.74 Neigh | 0.082656 | 0.082656 | 0.082656 | 0.0 | 0.22 Comm | 0.03824 | 0.03824 | 0.03824 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.32795 | 0.32795 | 0.32795 | 0.0 | 0.86 Other | | 0.02981 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062.00 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227424.0 ave 227424 max 227424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227424 Ave neighs/atom = 28.428000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895798429136, Press = -1.56093907194176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36342.551 -36342.551 -36687.971 -36687.971 334.07817 334.07817 159756.36 159756.36 224.9459 224.9459 32000 -36346.074 -36346.074 -36683.466 -36683.466 326.31352 326.31352 159749.34 159749.34 274.37792 274.37792 Loop time of 38.2367 on 1 procs for 1000 steps with 8000 atoms Performance: 2.260 ns/day, 10.621 hours/ns, 26.153 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.801 | 37.801 | 37.801 | 0.0 | 98.86 Neigh | 0.041886 | 0.041886 | 0.041886 | 0.0 | 0.11 Comm | 0.037799 | 0.037799 | 0.037799 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.3258 | 0.3258 | 0.3258 | 0.0 | 0.85 Other | | 0.02988 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5077.00 ave 5077 max 5077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227550.0 ave 227550 max 227550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227550 Ave neighs/atom = 28.443750 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927302191831, Press = -2.14543580505107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36346.074 -36346.074 -36683.466 -36683.466 326.31352 326.31352 159749.34 159749.34 274.37792 274.37792 33000 -36335.473 -36335.473 -36683.116 -36683.116 336.22717 336.22717 159620.23 159620.23 1106.893 1106.893 Loop time of 38.9219 on 1 procs for 1000 steps with 8000 atoms Performance: 2.220 ns/day, 10.812 hours/ns, 25.692 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.442 | 38.442 | 38.442 | 0.0 | 98.77 Neigh | 0.099598 | 0.099598 | 0.099598 | 0.0 | 0.26 Comm | 0.038843 | 0.038843 | 0.038843 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.31083 | 0.31083 | 0.31083 | 0.0 | 0.80 Other | | 0.03085 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227472.0 ave 227472 max 227472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227472 Ave neighs/atom = 28.434000 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.952581226649, Press = -1.91540443346295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36335.473 -36335.473 -36683.116 -36683.116 336.22717 336.22717 159620.23 159620.23 1106.893 1106.893 34000 -36340.453 -36340.453 -36686.034 -36686.034 334.23321 334.23321 159705.99 159705.99 879.55612 879.55612 Loop time of 37.8015 on 1 procs for 1000 steps with 8000 atoms Performance: 2.286 ns/day, 10.500 hours/ns, 26.454 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.289 | 37.289 | 37.289 | 0.0 | 98.64 Neigh | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.30 Comm | 0.058453 | 0.058453 | 0.058453 | 0.0 | 0.15 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.31056 | 0.31056 | 0.31056 | 0.0 | 0.82 Other | | 0.02949 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227324.0 ave 227324 max 227324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227324 Ave neighs/atom = 28.415500 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958536474492, Press = -0.662599160583873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36340.453 -36340.453 -36686.034 -36686.034 334.23321 334.23321 159705.99 159705.99 879.55612 879.55612 35000 -36342.087 -36342.087 -36686.217 -36686.217 332.8303 332.8303 159743.86 159743.86 281.62689 281.62689 Loop time of 37.876 on 1 procs for 1000 steps with 8000 atoms Performance: 2.281 ns/day, 10.521 hours/ns, 26.402 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.418 | 37.418 | 37.418 | 0.0 | 98.79 Neigh | 0.081938 | 0.081938 | 0.081938 | 0.0 | 0.22 Comm | 0.038232 | 0.038232 | 0.038232 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.30834 | 0.30834 | 0.30834 | 0.0 | 0.81 Other | | 0.02945 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227406.0 ave 227406 max 227406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227406 Ave neighs/atom = 28.425750 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.959016398853, Press = -0.676361235592554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36342.087 -36342.087 -36686.217 -36686.217 332.8303 332.8303 159743.86 159743.86 281.62689 281.62689 36000 -36337.727 -36337.727 -36683.004 -36683.004 333.93896 333.93896 159812.91 159812.91 -68.085153 -68.085153 Loop time of 38.2095 on 1 procs for 1000 steps with 8000 atoms Performance: 2.261 ns/day, 10.614 hours/ns, 26.172 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.744 | 37.744 | 37.744 | 0.0 | 98.78 Neigh | 0.080824 | 0.080824 | 0.080824 | 0.0 | 0.21 Comm | 0.038831 | 0.038831 | 0.038831 | 0.0 | 0.10 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.31602 | 0.31602 | 0.31602 | 0.0 | 0.83 Other | | 0.02948 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063.00 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227592.0 ave 227592 max 227592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227592 Ave neighs/atom = 28.449000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.013698962636, Press = -1.04619581666236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36337.727 -36337.727 -36683.004 -36683.004 333.93896 333.93896 159812.91 159812.91 -68.085153 -68.085153 37000 -36343.264 -36343.264 -36686.984 -36686.984 332.43308 332.43308 159711.79 159711.79 654.14948 654.14948 Loop time of 38.9545 on 1 procs for 1000 steps with 8000 atoms Performance: 2.218 ns/day, 10.821 hours/ns, 25.671 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.502 | 38.502 | 38.502 | 0.0 | 98.84 Neigh | 0.076605 | 0.076605 | 0.076605 | 0.0 | 0.20 Comm | 0.038269 | 0.038269 | 0.038269 | 0.0 | 0.10 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.30751 | 0.30751 | 0.30751 | 0.0 | 0.79 Other | | 0.02973 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227524.0 ave 227524 max 227524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227524 Ave neighs/atom = 28.440500 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.035434086972, Press = -0.43355428204236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36343.264 -36343.264 -36686.984 -36686.984 332.43308 332.43308 159711.79 159711.79 654.14948 654.14948 38000 -36335.041 -36335.041 -36682.759 -36682.759 336.29955 336.29955 159887.05 159887.05 -506.70016 -506.70016 Loop time of 38.6725 on 1 procs for 1000 steps with 8000 atoms Performance: 2.234 ns/day, 10.742 hours/ns, 25.858 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.219 | 38.219 | 38.219 | 0.0 | 98.83 Neigh | 0.064001 | 0.064001 | 0.064001 | 0.0 | 0.17 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.32212 | 0.32212 | 0.32212 | 0.0 | 0.83 Other | | 0.02971 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060.00 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227402.0 ave 227402 max 227402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227402 Ave neighs/atom = 28.425250 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.083069818742, Press = -0.726500350832782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36335.041 -36335.041 -36682.759 -36682.759 336.29955 336.29955 159887.05 159887.05 -506.70016 -506.70016 39000 -36344.724 -36344.724 -36682.374 -36682.374 326.56325 326.56325 159750.76 159750.76 258.63898 258.63898 Loop time of 37.6216 on 1 procs for 1000 steps with 8000 atoms Performance: 2.297 ns/day, 10.450 hours/ns, 26.580 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.066 | 37.066 | 37.066 | 0.0 | 98.52 Neigh | 0.14077 | 0.14077 | 0.14077 | 0.0 | 0.37 Comm | 0.06817 | 0.06817 | 0.06817 | 0.0 | 0.18 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.31633 | 0.31633 | 0.31633 | 0.0 | 0.84 Other | | 0.03002 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5073.00 ave 5073 max 5073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227472.0 ave 227472 max 227472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227472 Ave neighs/atom = 28.434000 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.111552097136, Press = -1.40348672041659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36344.724 -36344.724 -36682.374 -36682.374 326.56325 326.56325 159750.76 159750.76 258.63898 258.63898 40000 -36346.364 -36346.364 -36689.346 -36689.346 331.71935 331.71935 159934.05 159934.05 -388.73257 -388.73257 Loop time of 37.9014 on 1 procs for 1000 steps with 8000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.384 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.387 | 37.387 | 37.387 | 0.0 | 98.64 Neigh | 0.099379 | 0.099379 | 0.099379 | 0.0 | 0.26 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 0.10 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.34702 | 0.34702 | 0.34702 | 0.0 | 0.92 Other | | 0.02911 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227404.0 ave 227404 max 227404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227404 Ave neighs/atom = 28.425500 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.12730544831, Press = -0.887231049524244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36346.364 -36346.364 -36689.346 -36689.346 331.71935 331.71935 159934.05 159934.05 -388.73257 -388.73257 41000 -36336.533 -36336.533 -36684.623 -36684.623 336.65949 336.65949 159884.22 159884.22 -597.97065 -597.97065 Loop time of 38.4527 on 1 procs for 1000 steps with 8000 atoms Performance: 2.247 ns/day, 10.681 hours/ns, 26.006 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.913 | 37.913 | 37.913 | 0.0 | 98.60 Neigh | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.33 Comm | 0.038933 | 0.038933 | 0.038933 | 0.0 | 0.10 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.34343 | 0.34343 | 0.34343 | 0.0 | 0.89 Other | | 0.02972 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060.00 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227606.0 ave 227606 max 227606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227606 Ave neighs/atom = 28.450750 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.117029032319, Press = -0.906367669413815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36336.533 -36336.533 -36684.623 -36684.623 336.65949 336.65949 159884.22 159884.22 -597.97065 -597.97065 42000 -36332.62 -36332.62 -36682.246 -36682.246 338.14503 338.14503 159993.6 159993.6 -1069.2528 -1069.2528 Loop time of 38.2187 on 1 procs for 1000 steps with 8000 atoms Performance: 2.261 ns/day, 10.616 hours/ns, 26.165 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.779 | 37.779 | 37.779 | 0.0 | 98.85 Neigh | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.16 Comm | 0.03794 | 0.03794 | 0.03794 | 0.0 | 0.10 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.31016 | 0.31016 | 0.31016 | 0.0 | 0.81 Other | | 0.03002 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047.00 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227552.0 ave 227552 max 227552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227552 Ave neighs/atom = 28.444000 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.125302332245, Press = -0.986728278391892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36332.62 -36332.62 -36682.246 -36682.246 338.14503 338.14503 159993.6 159993.6 -1069.2528 -1069.2528 43000 -36341.188 -36341.188 -36688.465 -36688.465 335.873 335.873 159830.54 159830.54 95.146338 95.146338 Loop time of 38.6648 on 1 procs for 1000 steps with 8000 atoms Performance: 2.235 ns/day, 10.740 hours/ns, 25.863 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.133 | 38.133 | 38.133 | 0.0 | 98.62 Neigh | 0.13413 | 0.13413 | 0.13413 | 0.0 | 0.35 Comm | 0.058827 | 0.058827 | 0.058827 | 0.0 | 0.15 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.30977 | 0.30977 | 0.30977 | 0.0 | 0.80 Other | | 0.02947 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227446.0 ave 227446 max 227446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227446 Ave neighs/atom = 28.430750 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149631959614, Press = -1.19366290966082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36341.188 -36341.188 -36688.465 -36688.465 335.873 335.873 159830.54 159830.54 95.146338 95.146338 44000 -36342.182 -36342.182 -36685.895 -36685.895 332.42622 332.42622 159843.03 159843.03 -357.56091 -357.56091 Loop time of 36.8908 on 1 procs for 1000 steps with 8000 atoms Performance: 2.342 ns/day, 10.247 hours/ns, 27.107 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.443 | 36.443 | 36.443 | 0.0 | 98.79 Neigh | 0.068867 | 0.068867 | 0.068867 | 0.0 | 0.19 Comm | 0.038421 | 0.038421 | 0.038421 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.31061 | 0.31061 | 0.31061 | 0.0 | 0.84 Other | | 0.02978 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227422.0 ave 227422 max 227422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227422 Ave neighs/atom = 28.427750 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170370583197, Press = -0.960480688492621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36342.182 -36342.182 -36685.895 -36685.895 332.42622 332.42622 159843.03 159843.03 -357.56091 -357.56091 45000 -36346.213 -36346.213 -36689.518 -36689.518 332.03176 332.03176 159948.04 159948.04 -642.70552 -642.70552 Loop time of 37.1541 on 1 procs for 1000 steps with 8000 atoms Performance: 2.325 ns/day, 10.321 hours/ns, 26.915 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.693 | 36.693 | 36.693 | 0.0 | 98.76 Neigh | 0.084553 | 0.084553 | 0.084553 | 0.0 | 0.23 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 0.10 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.30856 | 0.30856 | 0.30856 | 0.0 | 0.83 Other | | 0.0299 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227284.0 ave 227284 max 227284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227284 Ave neighs/atom = 28.410500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153926852752, Press = -0.832182392414767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36346.213 -36346.213 -36689.518 -36689.518 332.03176 332.03176 159948.04 159948.04 -642.70552 -642.70552 46000 -36338.403 -36338.403 -36686.267 -36686.267 336.44121 336.44121 159943.04 159943.04 -754.64529 -754.64529 Loop time of 47.466 on 1 procs for 1000 steps with 8000 atoms Performance: 1.820 ns/day, 13.185 hours/ns, 21.068 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.83 | 46.83 | 46.83 | 0.0 | 98.66 Neigh | 0.19792 | 0.19792 | 0.19792 | 0.0 | 0.42 Comm | 0.039221 | 0.039221 | 0.039221 | 0.0 | 0.08 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.36895 | 0.36895 | 0.36895 | 0.0 | 0.78 Other | | 0.02961 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5076.00 ave 5076 max 5076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227404.0 ave 227404 max 227404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227404 Ave neighs/atom = 28.425500 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146038393888, Press = -0.228865698466192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36338.403 -36338.403 -36686.267 -36686.267 336.44121 336.44121 159943.04 159943.04 -754.64529 -754.64529 47000 -36339.01 -36339.01 -36686.491 -36686.491 336.07084 336.07084 159875.63 159875.63 -584.0393 -584.0393 Loop time of 51.6484 on 1 procs for 1000 steps with 8000 atoms Performance: 1.673 ns/day, 14.347 hours/ns, 19.362 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.95 | 50.95 | 50.95 | 0.0 | 98.65 Neigh | 0.064709 | 0.064709 | 0.064709 | 0.0 | 0.13 Comm | 0.039433 | 0.039433 | 0.039433 | 0.0 | 0.08 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.54428 | 0.54428 | 0.54428 | 0.0 | 1.05 Other | | 0.0504 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227530.0 ave 227530 max 227530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227530 Ave neighs/atom = 28.441250 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.117378919073, Press = -0.536005149576559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36339.01 -36339.01 -36686.491 -36686.491 336.07084 336.07084 159875.63 159875.63 -584.0393 -584.0393 48000 -36333.649 -36333.649 -36684.571 -36684.571 339.39922 339.39922 159837.41 159837.41 -411.3212 -411.3212 Loop time of 52.4525 on 1 procs for 1000 steps with 8000 atoms Performance: 1.647 ns/day, 14.570 hours/ns, 19.065 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.751 | 51.751 | 51.751 | 0.0 | 98.66 Neigh | 0.16295 | 0.16295 | 0.16295 | 0.0 | 0.31 Comm | 0.039264 | 0.039264 | 0.039264 | 0.0 | 0.07 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.40965 | 0.40965 | 0.40965 | 0.0 | 0.78 Other | | 0.09007 | | | 0.17 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068.00 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227422.0 ave 227422 max 227422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227422 Ave neighs/atom = 28.427750 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.116050970321, Press = -0.490143745905739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36333.649 -36333.649 -36684.571 -36684.571 339.39922 339.39922 159837.41 159837.41 -411.3212 -411.3212 49000 -36343.49 -36343.49 -36687.541 -36687.541 332.75364 332.75364 159855.82 159855.82 -332.98182 -332.98182 Loop time of 50.4797 on 1 procs for 1000 steps with 8000 atoms Performance: 1.712 ns/day, 14.022 hours/ns, 19.810 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.9 | 49.9 | 49.9 | 0.0 | 98.85 Neigh | 0.056969 | 0.056969 | 0.056969 | 0.0 | 0.11 Comm | 0.049177 | 0.049177 | 0.049177 | 0.0 | 0.10 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.4136 | 0.4136 | 0.4136 | 0.0 | 0.82 Other | | 0.06034 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5076.00 ave 5076 max 5076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227592.0 ave 227592 max 227592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227592 Ave neighs/atom = 28.449000 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156290316753, Press = -0.582796836834424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36343.49 -36343.49 -36687.541 -36687.541 332.75364 332.75364 159855.82 159855.82 -332.98182 -332.98182 50000 -36334.99 -36334.99 -36681.513 -36681.513 335.14372 335.14372 159843.05 159843.05 -200.48063 -200.48063 Loop time of 49.702 on 1 procs for 1000 steps with 8000 atoms Performance: 1.738 ns/day, 13.806 hours/ns, 20.120 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.095 | 49.095 | 49.095 | 0.0 | 98.78 Neigh | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.21 Comm | 0.059702 | 0.059702 | 0.059702 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.39118 | 0.39118 | 0.39118 | 0.0 | 0.79 Other | | 0.05055 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5064.00 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227552.0 ave 227552 max 227552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227552 Ave neighs/atom = 28.444000 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.169980813714, Press = -0.513414780610646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36334.99 -36334.99 -36681.513 -36681.513 335.14372 335.14372 159843.05 159843.05 -200.48063 -200.48063 51000 -36343.996 -36343.996 -36688.97 -36688.97 333.64675 333.64675 159727.29 159727.29 359.31148 359.31148 Loop time of 51.5601 on 1 procs for 1000 steps with 8000 atoms Performance: 1.676 ns/day, 14.322 hours/ns, 19.395 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.824 | 50.824 | 50.824 | 0.0 | 98.57 Neigh | 0.13654 | 0.13654 | 0.13654 | 0.0 | 0.26 Comm | 0.03924 | 0.03924 | 0.03924 | 0.0 | 0.08 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.51084 | 0.51084 | 0.51084 | 0.0 | 0.99 Other | | 0.04969 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5071.00 ave 5071 max 5071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227512.0 ave 227512 max 227512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227512 Ave neighs/atom = 28.439000 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18789746436, Press = -0.583682479064717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36343.996 -36343.996 -36688.97 -36688.97 333.64675 333.64675 159727.29 159727.29 359.31148 359.31148 52000 -36333.75 -36333.75 -36682.706 -36682.706 337.49759 337.49759 159881.88 159881.88 -525.55678 -525.55678 Loop time of 51.3207 on 1 procs for 1000 steps with 8000 atoms Performance: 1.684 ns/day, 14.256 hours/ns, 19.485 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.697 | 50.697 | 50.697 | 0.0 | 98.78 Neigh | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.25 Comm | 0.058952 | 0.058952 | 0.058952 | 0.0 | 0.11 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.3863 | 0.3863 | 0.3863 | 0.0 | 0.75 Other | | 0.04945 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5071.00 ave 5071 max 5071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227594.0 ave 227594 max 227594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227594 Ave neighs/atom = 28.449250 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212930554763, Press = -0.846700912061411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36333.75 -36333.75 -36682.706 -36682.706 337.49759 337.49759 159881.88 159881.88 -525.55678 -525.55678 53000 -36339.33 -36339.33 -36685.201 -36685.201 334.51433 334.51433 159743.32 159743.32 190.71593 190.71593 Loop time of 53.328 on 1 procs for 1000 steps with 8000 atoms Performance: 1.620 ns/day, 14.813 hours/ns, 18.752 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.505 | 52.505 | 52.505 | 0.0 | 98.46 Neigh | 0.194 | 0.194 | 0.194 | 0.0 | 0.36 Comm | 0.062512 | 0.062512 | 0.062512 | 0.0 | 0.12 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.51695 | 0.51695 | 0.51695 | 0.0 | 0.97 Other | | 0.04976 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062.00 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227608.0 ave 227608 max 227608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227608 Ave neighs/atom = 28.451000 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.217694826522, Press = -1.07599354797053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36339.33 -36339.33 -36685.201 -36685.201 334.51433 334.51433 159743.32 159743.32 190.71593 190.71593 54000 -36349.214 -36349.214 -36693.727 -36693.727 333.19997 333.19997 159725.95 159725.95 369.94461 369.94461 Loop time of 55.1768 on 1 procs for 1000 steps with 8000 atoms Performance: 1.566 ns/day, 15.327 hours/ns, 18.124 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.399 | 54.399 | 54.399 | 0.0 | 98.59 Neigh | 0.13751 | 0.13751 | 0.13751 | 0.0 | 0.25 Comm | 0.099643 | 0.099643 | 0.099643 | 0.0 | 0.18 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.47066 | 0.47066 | 0.47066 | 0.0 | 0.85 Other | | 0.06963 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068.00 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227474.0 ave 227474 max 227474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227474 Ave neighs/atom = 28.434250 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226444666961, Press = -1.35929053740958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36349.214 -36349.214 -36693.727 -36693.727 333.19997 333.19997 159725.95 159725.95 369.94461 369.94461 55000 -36344.474 -36344.474 -36684.772 -36684.772 329.12411 329.12411 159809.49 159809.49 -187.18905 -187.18905 Loop time of 50.4445 on 1 procs for 1000 steps with 8000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.824 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.014 | 50.014 | 50.014 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037854 | 0.037854 | 0.037854 | 0.0 | 0.08 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.36188 | 0.36188 | 0.36188 | 0.0 | 0.72 Other | | 0.03062 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057.00 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227636.0 ave 227636 max 227636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227636 Ave neighs/atom = 28.454500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.218606990112, Press = -0.698968237391651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36344.474 -36344.474 -36684.772 -36684.772 329.12411 329.12411 159809.49 159809.49 -187.18905 -187.18905 56000 -36346.303 -36346.303 -36688.978 -36688.978 331.42238 331.42238 159833.63 159833.63 -40.11905 -40.11905 Loop time of 54.5627 on 1 procs for 1000 steps with 8000 atoms Performance: 1.583 ns/day, 15.156 hours/ns, 18.328 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.793 | 53.793 | 53.793 | 0.0 | 98.59 Neigh | 0.17498 | 0.17498 | 0.17498 | 0.0 | 0.32 Comm | 0.041409 | 0.041409 | 0.041409 | 0.0 | 0.08 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.47225 | 0.47225 | 0.47225 | 0.0 | 0.87 Other | | 0.08099 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227614.0 ave 227614 max 227614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227614 Ave neighs/atom = 28.451750 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202971784955, Press = -0.339617017886443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36346.303 -36346.303 -36688.978 -36688.978 331.42238 331.42238 159833.63 159833.63 -40.11905 -40.11905 57000 -36342.586 -36342.586 -36689.659 -36689.659 335.67684 335.67684 159949.55 159949.55 -798.42802 -798.42802 Loop time of 53.3691 on 1 procs for 1000 steps with 8000 atoms Performance: 1.619 ns/day, 14.825 hours/ns, 18.737 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.648 | 52.648 | 52.648 | 0.0 | 98.65 Neigh | 0.069589 | 0.069589 | 0.069589 | 0.0 | 0.13 Comm | 0.060824 | 0.060824 | 0.060824 | 0.0 | 0.11 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.54012 | 0.54012 | 0.54012 | 0.0 | 1.01 Other | | 0.0505 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5084.00 ave 5084 max 5084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227574.0 ave 227574 max 227574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227574 Ave neighs/atom = 28.446750 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.186271006848, Press = -0.435891521486668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36342.586 -36342.586 -36689.659 -36689.659 335.67684 335.67684 159949.55 159949.55 -798.42802 -798.42802 58000 -36341.825 -36341.825 -36686.525 -36686.525 333.38061 333.38061 159731.83 159731.83 174.93553 174.93553 Loop time of 51.201 on 1 procs for 1000 steps with 8000 atoms Performance: 1.687 ns/day, 14.223 hours/ns, 19.531 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.358 | 50.358 | 50.358 | 0.0 | 98.35 Neigh | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.32 Comm | 0.05972 | 0.05972 | 0.05972 | 0.0 | 0.12 Output | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.00 Modify | 0.55152 | 0.55152 | 0.55152 | 0.0 | 1.08 Other | | 0.07041 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5075.00 ave 5075 max 5075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227438.0 ave 227438 max 227438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227438 Ave neighs/atom = 28.429750 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195799373319, Press = -0.40765678810934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36341.825 -36341.825 -36686.525 -36686.525 333.38061 333.38061 159731.83 159731.83 174.93553 174.93553 59000 -36335.821 -36335.821 -36682.035 -36682.035 334.84531 334.84531 159622.4 159622.4 728.37569 728.37569 Loop time of 49.7859 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.829 hours/ns, 20.086 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.106 | 49.106 | 49.106 | 0.0 | 98.63 Neigh | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.25 Comm | 0.058798 | 0.058798 | 0.058798 | 0.0 | 0.12 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.46541 | 0.46541 | 0.46541 | 0.0 | 0.93 Other | | 0.02999 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048.00 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227658.0 ave 227658 max 227658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227658 Ave neighs/atom = 28.457250 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203710339262, Press = -0.876364440077228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36335.821 -36335.821 -36682.035 -36682.035 334.84531 334.84531 159622.4 159622.4 728.37569 728.37569 60000 -36345.961 -36345.961 -36691.965 -36691.965 334.64195 334.64195 159748.21 159748.21 163.3139 163.3139 Loop time of 52.9452 on 1 procs for 1000 steps with 8000 atoms Performance: 1.632 ns/day, 14.707 hours/ns, 18.887 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.205 | 52.205 | 52.205 | 0.0 | 98.60 Neigh | 0.18759 | 0.18759 | 0.18759 | 0.0 | 0.35 Comm | 0.039453 | 0.039453 | 0.039453 | 0.0 | 0.07 Output | 6.94e-05 | 6.94e-05 | 6.94e-05 | 0.0 | 0.00 Modify | 0.48365 | 0.48365 | 0.48365 | 0.0 | 0.91 Other | | 0.0295 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5077.00 ave 5077 max 5077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227632.0 ave 227632 max 227632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227632 Ave neighs/atom = 28.454000 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226053975513, Press = -0.474129710900406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36345.961 -36345.961 -36691.965 -36691.965 334.64195 334.64195 159748.21 159748.21 163.3139 163.3139 61000 -36344.9 -36344.9 -36688.245 -36688.245 332.07014 332.07014 159881.93 159881.93 -476.97536 -476.97536 Loop time of 52.988 on 1 procs for 1000 steps with 8000 atoms Performance: 1.631 ns/day, 14.719 hours/ns, 18.872 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.29 | 52.29 | 52.29 | 0.0 | 98.68 Neigh | 0.10852 | 0.10852 | 0.10852 | 0.0 | 0.20 Comm | 0.069841 | 0.069841 | 0.069841 | 0.0 | 0.13 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.44937 | 0.44937 | 0.44937 | 0.0 | 0.85 Other | | 0.06997 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227590.0 ave 227590 max 227590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227590 Ave neighs/atom = 28.448750 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228455602468, Press = -0.792898666657649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36344.9 -36344.9 -36688.245 -36688.245 332.07014 332.07014 159881.93 159881.93 -476.97536 -476.97536 62000 -36338.457 -36338.457 -36682.808 -36682.808 333.04333 333.04333 159797.78 159797.78 -119.53324 -119.53324 Loop time of 46.8323 on 1 procs for 1000 steps with 8000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.353 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.316 | 46.316 | 46.316 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038084 | 0.038084 | 0.038084 | 0.0 | 0.08 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.4258 | 0.4258 | 0.4258 | 0.0 | 0.91 Other | | 0.05201 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060.00 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227510.0 ave 227510 max 227510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227510 Ave neighs/atom = 28.438750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22899646096, Press = -0.689569089931695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36338.457 -36338.457 -36682.808 -36682.808 333.04333 333.04333 159797.78 159797.78 -119.53324 -119.53324 63000 -36341.487 -36341.487 -36682.664 -36682.664 329.9743 329.9743 159762.79 159762.79 242.32601 242.32601 Loop time of 53.069 on 1 procs for 1000 steps with 8000 atoms Performance: 1.628 ns/day, 14.741 hours/ns, 18.843 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.386 | 52.386 | 52.386 | 0.0 | 98.71 Neigh | 0.041117 | 0.041117 | 0.041117 | 0.0 | 0.08 Comm | 0.059265 | 0.059265 | 0.059265 | 0.0 | 0.11 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.51235 | 0.51235 | 0.51235 | 0.0 | 0.97 Other | | 0.07037 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057.00 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227584.0 ave 227584 max 227584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227584 Ave neighs/atom = 28.448000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227212106852, Press = -0.450344521727291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36341.487 -36341.487 -36682.664 -36682.664 329.9743 329.9743 159762.79 159762.79 242.32601 242.32601 64000 -36351.764 -36351.764 -36690.449 -36690.449 327.56276 327.56276 159781.84 159781.84 249.13778 249.13778 Loop time of 61.7036 on 1 procs for 1000 steps with 8000 atoms Performance: 1.400 ns/day, 17.140 hours/ns, 16.207 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.992 | 60.992 | 60.992 | 0.0 | 98.85 Neigh | 0.09809 | 0.09809 | 0.09809 | 0.0 | 0.16 Comm | 0.03972 | 0.03972 | 0.03972 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.53988 | 0.53988 | 0.53988 | 0.0 | 0.87 Other | | 0.03401 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078.00 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227446.0 ave 227446 max 227446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227446 Ave neighs/atom = 28.430750 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.214245167556, Press = -0.501516387088738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36351.764 -36351.764 -36690.449 -36690.449 327.56276 327.56276 159781.84 159781.84 249.13778 249.13778 65000 -36336.747 -36336.747 -36685.372 -36685.372 337.17635 337.17635 159762.78 159762.78 249.65384 249.65384 Loop time of 56.306 on 1 procs for 1000 steps with 8000 atoms Performance: 1.534 ns/day, 15.641 hours/ns, 17.760 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.528 | 55.528 | 55.528 | 0.0 | 98.62 Neigh | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.28 Comm | 0.059819 | 0.059819 | 0.059819 | 0.0 | 0.11 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.45376 | 0.45376 | 0.45376 | 0.0 | 0.81 Other | | 0.1044 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227548.0 ave 227548 max 227548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227548 Ave neighs/atom = 28.443500 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192458095539, Press = -1.14050251272769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36336.747 -36336.747 -36685.372 -36685.372 337.17635 337.17635 159762.78 159762.78 249.65384 249.65384 66000 -36337.308 -36337.308 -36686.181 -36686.181 337.41706 337.41706 159699.25 159699.25 489.74208 489.74208 Loop time of 58.9419 on 1 procs for 1000 steps with 8000 atoms Performance: 1.466 ns/day, 16.373 hours/ns, 16.966 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.41 | 58.41 | 58.41 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058585 | 0.058585 | 0.058585 | 0.0 | 0.10 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.43626 | 0.43626 | 0.43626 | 0.0 | 0.74 Other | | 0.03748 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227678.0 ave 227678 max 227678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227678 Ave neighs/atom = 28.459750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201356258124, Press = -0.848315502135495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36337.308 -36337.308 -36686.181 -36686.181 337.41706 337.41706 159699.25 159699.25 489.74208 489.74208 67000 -36345.186 -36345.186 -36692.325 -36692.325 335.74015 335.74015 159836.73 159836.73 -494.50956 -494.50956 Loop time of 56.936 on 1 procs for 1000 steps with 8000 atoms Performance: 1.517 ns/day, 15.816 hours/ns, 17.564 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.39 | 56.39 | 56.39 | 0.0 | 99.04 Neigh | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.04 Comm | 0.051036 | 0.051036 | 0.051036 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.42229 | 0.42229 | 0.42229 | 0.0 | 0.74 Other | | 0.05062 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061.00 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227666.0 ave 227666 max 227666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227666 Ave neighs/atom = 28.458250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221469077885, Press = -0.732607172516853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36345.186 -36345.186 -36692.325 -36692.325 335.74015 335.74015 159836.73 159836.73 -494.50956 -494.50956 68000 -36336.59 -36336.59 -36683.801 -36683.801 335.80946 335.80946 159788.21 159788.21 -63.790194 -63.790194 Loop time of 63.552 on 1 procs for 1000 steps with 8000 atoms Performance: 1.360 ns/day, 17.653 hours/ns, 15.735 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.738 | 62.738 | 62.738 | 0.0 | 98.72 Neigh | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.25 Comm | 0.090498 | 0.090498 | 0.090498 | 0.0 | 0.14 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.53199 | 0.53199 | 0.53199 | 0.0 | 0.84 Other | | 0.03024 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227654.0 ave 227654 max 227654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227654 Ave neighs/atom = 28.456750 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230625522311, Press = -0.508201090028977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36336.59 -36336.59 -36683.801 -36683.801 335.80946 335.80946 159788.21 159788.21 -63.790194 -63.790194 69000 -36342.565 -36342.565 -36687.456 -36687.456 333.5657 333.5657 159793.65 159793.65 171.47567 171.47567 Loop time of 76.0776 on 1 procs for 1000 steps with 8000 atoms Performance: 1.136 ns/day, 21.133 hours/ns, 13.144 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.042 | 75.042 | 75.042 | 0.0 | 98.64 Neigh | 0.085661 | 0.085661 | 0.085661 | 0.0 | 0.11 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.15 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.78778 | 0.78778 | 0.78778 | 0.0 | 1.04 Other | | 0.05136 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5069.00 ave 5069 max 5069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227676.0 ave 227676 max 227676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227676 Ave neighs/atom = 28.459500 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225072159703, Press = -0.792344627581992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36342.565 -36342.565 -36687.456 -36687.456 333.5657 333.5657 159793.65 159793.65 171.47567 171.47567 70000 -36332.841 -36332.841 -36679.824 -36679.824 335.58849 335.58849 159718.52 159718.52 460.38766 460.38766 Loop time of 76.5277 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.258 hours/ns, 13.067 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.499 | 75.499 | 75.499 | 0.0 | 98.66 Neigh | 0.26513 | 0.26513 | 0.26513 | 0.0 | 0.35 Comm | 0.08542 | 0.08542 | 0.08542 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.58753 | 0.58753 | 0.58753 | 0.0 | 0.77 Other | | 0.09047 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079.00 ave 5079 max 5079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227680.0 ave 227680 max 227680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227680 Ave neighs/atom = 28.460000 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.243821580171, Press = -0.237661620083491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36332.841 -36332.841 -36679.824 -36679.824 335.58849 335.58849 159718.52 159718.52 460.38766 460.38766 71000 -36347.417 -36347.417 -36689.563 -36689.563 330.91095 330.91095 159717.38 159717.38 303.13539 303.13539 Loop time of 76.3232 on 1 procs for 1000 steps with 8000 atoms Performance: 1.132 ns/day, 21.201 hours/ns, 13.102 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.224 | 75.224 | 75.224 | 0.0 | 98.56 Neigh | 0.20416 | 0.20416 | 0.20416 | 0.0 | 0.27 Comm | 0.080063 | 0.080063 | 0.080063 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.71446 | 0.71446 | 0.71446 | 0.0 | 0.94 Other | | 0.1001 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043.00 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227346.0 ave 227346 max 227346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227346 Ave neighs/atom = 28.418250 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255485834526, Press = -0.967441706891525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36347.417 -36347.417 -36689.563 -36689.563 330.91095 330.91095 159717.38 159717.38 303.13539 303.13539 72000 -36339.88 -36339.88 -36679.585 -36679.585 328.55046 328.55046 159711.19 159711.19 136.58887 136.58887 Loop time of 73.959 on 1 procs for 1000 steps with 8000 atoms Performance: 1.168 ns/day, 20.544 hours/ns, 13.521 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.798 | 72.798 | 72.798 | 0.0 | 98.43 Neigh | 0.2465 | 0.2465 | 0.2465 | 0.0 | 0.33 Comm | 0.063515 | 0.063515 | 0.063515 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.75754 | 0.75754 | 0.75754 | 0.0 | 1.02 Other | | 0.09371 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078.00 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227796.0 ave 227796 max 227796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227796 Ave neighs/atom = 28.474500 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.241186680306, Press = -0.246066549419156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36339.88 -36339.88 -36679.585 -36679.585 328.55046 328.55046 159711.19 159711.19 136.58887 136.58887 73000 -36348.594 -36348.594 -36687.229 -36687.229 327.51538 327.51538 159774.11 159774.11 89.600152 89.600152 Loop time of 75.1727 on 1 procs for 1000 steps with 8000 atoms Performance: 1.149 ns/day, 20.881 hours/ns, 13.303 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.351 | 74.351 | 74.351 | 0.0 | 98.91 Neigh | 0.13369 | 0.13369 | 0.13369 | 0.0 | 0.18 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.14 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.53911 | 0.53911 | 0.53911 | 0.0 | 0.72 Other | | 0.04146 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227692.0 ave 227692 max 227692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227692 Ave neighs/atom = 28.461500 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221948842085, Press = -0.371739890779609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36348.594 -36348.594 -36687.229 -36687.229 327.51538 327.51538 159774.11 159774.11 89.600152 89.600152 74000 -36338.69 -36338.69 -36683.175 -36683.175 333.17261 333.17261 159834.32 159834.32 -442.0922 -442.0922 Loop time of 81.3954 on 1 procs for 1000 steps with 8000 atoms Performance: 1.061 ns/day, 22.610 hours/ns, 12.286 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.321 | 80.321 | 80.321 | 0.0 | 98.68 Neigh | 0.25524 | 0.25524 | 0.25524 | 0.0 | 0.31 Comm | 0.11329 | 0.11329 | 0.11329 | 0.0 | 0.14 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.63381 | 0.63381 | 0.63381 | 0.0 | 0.78 Other | | 0.07212 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079.00 ave 5079 max 5079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227834.0 ave 227834 max 227834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227834 Ave neighs/atom = 28.479250 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 159810.282904246 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0