# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.6462337777018545*${_u_distance} variable latticeconst_converted equal 6.6462337777018545*1 lattice fcc ${latticeconst_converted} lattice fcc 6.64623377770185 Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (66.4623 66.4623 66.4623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000464201 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 293580.252629225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 293580.252629225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 293580.252629225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.775 | 3.775 | 3.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 254.62077 254.62077 123.76467 123.76467 253.15 253.15 293580.25 293580.25 5887.5049 5887.5049 1000 422.76299 422.76299 299.8789 299.8789 237.72759 237.72759 393929.45 393929.45 238.06187 238.06187 Loop time of 7.30376 on 1 procs for 1000 steps with 4000 atoms Performance: 11.830 ns/day, 2.029 hours/ns, 136.916 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4296 | 6.4296 | 6.4296 | 0.0 | 88.03 Neigh | 0.19338 | 0.19338 | 0.19338 | 0.0 | 2.65 Comm | 0.16815 | 0.16815 | 0.16815 | 0.0 | 2.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49592 | 0.49592 | 0.49592 | 0.0 | 6.79 Other | | 0.01669 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78858 ave 78858 max 78858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78858 Ave neighs/atom = 19.7145 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.781 | 3.781 | 3.781 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 422.76299 422.76299 299.8789 299.8789 237.72759 237.72759 393929.45 393929.45 238.06187 238.06187 2000 379.69601 379.69601 248.34501 248.34501 254.10742 254.10742 455792.16 455792.16 210.9568 210.9568 Loop time of 6.71153 on 1 procs for 1000 steps with 4000 atoms Performance: 12.873 ns/day, 1.864 hours/ns, 148.997 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9093 | 5.9093 | 5.9093 | 0.0 | 88.05 Neigh | 0.062785 | 0.062785 | 0.062785 | 0.0 | 0.94 Comm | 0.045923 | 0.045923 | 0.045923 | 0.0 | 0.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63679 | 0.63679 | 0.63679 | 0.0 | 9.49 Other | | 0.05673 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72320 ave 72320 max 72320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72320 Ave neighs/atom = 18.08 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 379.69601 379.69601 248.34501 248.34501 254.10742 254.10742 455792.16 455792.16 210.9568 210.9568 3000 342.79908 342.79908 209.41741 209.41741 258.03588 258.03588 522730.21 522730.21 158.84606 158.84606 Loop time of 5.88926 on 1 procs for 1000 steps with 4000 atoms Performance: 14.671 ns/day, 1.636 hours/ns, 169.801 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.133 | 5.133 | 5.133 | 0.0 | 87.16 Neigh | 0.12111 | 0.12111 | 0.12111 | 0.0 | 2.06 Comm | 0.064312 | 0.064312 | 0.064312 | 0.0 | 1.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47386 | 0.47386 | 0.47386 | 0.0 | 8.05 Other | | 0.09694 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3026 ave 3026 max 3026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64578 ave 64578 max 64578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64578 Ave neighs/atom = 16.1445 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.794 | 3.794 | 3.794 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 342.79908 342.79908 209.41741 209.41741 258.03588 258.03588 522730.21 522730.21 158.84606 158.84606 4000 312.7283 312.7283 182.38315 182.38315 252.16154 252.16154 596813.8 596813.8 128.10878 128.10878 Loop time of 5.48206 on 1 procs for 1000 steps with 4000 atoms Performance: 15.760 ns/day, 1.523 hours/ns, 182.413 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8547 | 4.8547 | 4.8547 | 0.0 | 88.56 Neigh | 0.10459 | 0.10459 | 0.10459 | 0.0 | 1.91 Comm | 0.062635 | 0.062635 | 0.062635 | 0.0 | 1.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44308 | 0.44308 | 0.44308 | 0.0 | 8.08 Other | | 0.01698 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2876 ave 2876 max 2876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56436 ave 56436 max 56436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56436 Ave neighs/atom = 14.109 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.802 | 3.802 | 3.802 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 312.7283 312.7283 182.38315 182.38315 252.16154 252.16154 596813.8 596813.8 128.10878 128.10878 5000 292.26057 292.26057 160.7344 160.7344 254.4463 254.4463 676825.39 676825.39 106.83081 106.83081 Loop time of 4.90469 on 1 procs for 1000 steps with 4000 atoms Performance: 17.616 ns/day, 1.362 hours/ns, 203.887 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2886 | 4.2886 | 4.2886 | 0.0 | 87.44 Neigh | 0.070024 | 0.070024 | 0.070024 | 0.0 | 1.43 Comm | 0.04155 | 0.04155 | 0.04155 | 0.0 | 0.85 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42799 | 0.42799 | 0.42799 | 0.0 | 8.73 Other | | 0.07652 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2753 ave 2753 max 2753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50960 ave 50960 max 50960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50960 Ave neighs/atom = 12.74 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.719955619249, Press = 105.387922625598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.81 | 3.81 | 3.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 292.26057 292.26057 160.7344 160.7344 254.4463 254.4463 676825.39 676825.39 106.83081 106.83081 6000 276.33372 276.33372 144.86619 144.86619 254.33285 254.33285 767256.46 767256.46 88.336722 88.336722 Loop time of 4.84929 on 1 procs for 1000 steps with 4000 atoms Performance: 17.817 ns/day, 1.347 hours/ns, 206.216 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0707 | 4.0707 | 4.0707 | 0.0 | 83.95 Neigh | 0.080356 | 0.080356 | 0.080356 | 0.0 | 1.66 Comm | 0.081598 | 0.081598 | 0.081598 | 0.0 | 1.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57994 | 0.57994 | 0.57994 | 0.0 | 11.96 Other | | 0.03662 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2655 ave 2655 max 2655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45198 ave 45198 max 45198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45198 Ave neighs/atom = 11.2995 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.448944394032, Press = 103.833202294451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.818 | 3.818 | 3.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 276.33372 276.33372 144.86619 144.86619 254.33285 254.33285 767256.46 767256.46 88.336722 88.336722 7000 261.82207 261.82207 130.22281 130.22281 254.58769 254.58769 865835.64 865835.64 97.075654 97.075654 Loop time of 4.64404 on 1 procs for 1000 steps with 4000 atoms Performance: 18.604 ns/day, 1.290 hours/ns, 215.330 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9708 | 3.9708 | 3.9708 | 0.0 | 85.50 Neigh | 0.13793 | 0.13793 | 0.13793 | 0.0 | 2.97 Comm | 0.060589 | 0.060589 | 0.060589 | 0.0 | 1.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37858 | 0.37858 | 0.37858 | 0.0 | 8.15 Other | | 0.09613 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2545 ave 2545 max 2545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40822 ave 40822 max 40822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40822 Ave neighs/atom = 10.2055 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.281802162623, Press = 95.8037906660891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.828 | 3.828 | 3.828 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 261.82207 261.82207 130.22281 130.22281 254.58769 254.58769 865835.64 865835.64 97.075654 97.075654 8000 246.67956 246.67956 116.43103 116.43103 251.97463 251.97463 986730.8 986730.8 88.161799 88.161799 Loop time of 3.9559 on 1 procs for 1000 steps with 4000 atoms Performance: 21.841 ns/day, 1.099 hours/ns, 252.787 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3885 | 3.3885 | 3.3885 | 0.0 | 85.66 Neigh | 0.15465 | 0.15465 | 0.15465 | 0.0 | 3.91 Comm | 0.039664 | 0.039664 | 0.039664 | 0.0 | 1.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33702 | 0.33702 | 0.33702 | 0.0 | 8.52 Other | | 0.03599 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2424 ave 2424 max 2424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36744 ave 36744 max 36744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36744 Ave neighs/atom = 9.186 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.196910243697, Press = 93.1420598779983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.838 | 3.838 | 3.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 246.67956 246.67956 116.43103 116.43103 251.97463 251.97463 986730.8 986730.8 88.161799 88.161799 9000 238.4797 238.4797 106.15581 106.15581 255.98955 255.98955 1120457.6 1120457.6 72.640868 72.640868 Loop time of 3.74283 on 1 procs for 1000 steps with 4000 atoms Performance: 23.084 ns/day, 1.040 hours/ns, 267.178 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.209 | 3.209 | 3.209 | 0.0 | 85.74 Neigh | 0.11368 | 0.11368 | 0.11368 | 0.0 | 3.04 Comm | 0.018679 | 0.018679 | 0.018679 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34601 | 0.34601 | 0.34601 | 0.0 | 9.24 Other | | 0.05543 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2337 ave 2337 max 2337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32782 ave 32782 max 32782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32782 Ave neighs/atom = 8.1955 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.200237901447, Press = 88.4515506803045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.848 | 3.848 | 3.848 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 238.4797 238.4797 106.15581 106.15581 255.98955 255.98955 1120457.6 1120457.6 72.640868 72.640868 10000 225.66106 225.66106 94.526421 94.526421 253.68884 253.68884 1277880.2 1277880.2 70.987366 70.987366 Loop time of 3.44043 on 1 procs for 1000 steps with 4000 atoms Performance: 25.113 ns/day, 0.956 hours/ns, 290.661 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9041 | 2.9041 | 2.9041 | 0.0 | 84.41 Neigh | 0.086383 | 0.086383 | 0.086383 | 0.0 | 2.51 Comm | 0.038326 | 0.038326 | 0.038326 | 0.0 | 1.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.3962 | 0.3962 | 0.3962 | 0.0 | 11.52 Other | | 0.01531 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29740 ave 29740 max 29740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29740 Ave neighs/atom = 7.435 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180807302879, Press = 84.6047880879339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.86 | 3.86 | 3.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 225.66106 225.66106 94.526421 94.526421 253.68884 253.68884 1277880.2 1277880.2 70.987366 70.987366 11000 216.96384 216.96384 86.026039 86.026039 253.30805 253.30805 1464055.6 1464055.6 60.618939 60.618939 Loop time of 3.62901 on 1 procs for 1000 steps with 4000 atoms Performance: 23.808 ns/day, 1.008 hours/ns, 275.557 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1701 | 3.1701 | 3.1701 | 0.0 | 87.36 Neigh | 0.070313 | 0.070313 | 0.070313 | 0.0 | 1.94 Comm | 0.038119 | 0.038119 | 0.038119 | 0.0 | 1.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29509 | 0.29509 | 0.29509 | 0.0 | 8.13 Other | | 0.05532 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2106 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26690 ave 26690 max 26690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26690 Ave neighs/atom = 6.6725 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.208864359548, Press = 81.2369889221531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.872 | 3.872 | 3.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 216.96384 216.96384 86.026039 86.026039 253.30805 253.30805 1464055.6 1464055.6 60.618939 60.618939 12000 210.5151 210.5151 77.649485 77.649485 257.03754 257.03754 1684533.9 1684533.9 54.685489 54.685489 Loop time of 3.04485 on 1 procs for 1000 steps with 4000 atoms Performance: 28.376 ns/day, 0.846 hours/ns, 328.424 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5865 | 2.5865 | 2.5865 | 0.0 | 84.95 Neigh | 0.069778 | 0.069778 | 0.069778 | 0.0 | 2.29 Comm | 0.018077 | 0.018077 | 0.018077 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33538 | 0.33538 | 0.33538 | 0.0 | 11.01 Other | | 0.03505 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23702 ave 23702 max 23702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23702 Ave neighs/atom = 5.9255 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.258511396895, Press = 78.1465483962114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.898 | 3.898 | 3.898 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 210.5151 210.5151 77.649485 77.649485 257.03754 257.03754 1684533.9 1684533.9 54.685489 54.685489 13000 203.4771 203.4771 70.259373 70.259373 257.71872 257.71872 1935480.1 1935480.1 52.393857 52.393857 Loop time of 3.08582 on 1 procs for 1000 steps with 4000 atoms Performance: 27.999 ns/day, 0.857 hours/ns, 324.063 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4826 | 2.4826 | 2.4826 | 0.0 | 80.45 Neigh | 0.04724 | 0.04724 | 0.04724 | 0.0 | 1.53 Comm | 0.05612 | 0.05612 | 0.05612 | 0.0 | 1.82 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44469 | 0.44469 | 0.44469 | 0.0 | 14.41 Other | | 0.05509 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1874 ave 1874 max 1874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21328 ave 21328 max 21328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21328 Ave neighs/atom = 5.332 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.242349686812, Press = 74.7874477345325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.913 | 3.913 | 3.913 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 203.4771 203.4771 70.259373 70.259373 257.71872 257.71872 1935480.1 1935480.1 52.393857 52.393857 14000 191.59369 191.59369 63.991055 63.991055 246.85595 246.85595 2222971.3 2222971.3 38.769577 38.769577 Loop time of 3.05825 on 1 procs for 1000 steps with 4000 atoms Performance: 28.251 ns/day, 0.850 hours/ns, 326.984 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3529 | 2.3529 | 2.3529 | 0.0 | 76.94 Neigh | 0.068563 | 0.068563 | 0.068563 | 0.0 | 2.24 Comm | 0.055477 | 0.055477 | 0.055477 | 0.0 | 1.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54623 | 0.54623 | 0.54623 | 0.0 | 17.86 Other | | 0.03502 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1788 ave 1788 max 1788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19020 ave 19020 max 19020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19020 Ave neighs/atom = 4.755 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.143149605372, Press = 71.4503663525579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.928 | 3.928 | 3.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 191.59369 191.59369 63.991055 63.991055 246.85595 246.85595 2222971.3 2222971.3 38.769577 38.769577 15000 189.04456 189.04456 57.614842 57.614842 254.2597 254.2597 2562338.2 2562338.2 37.722915 37.722915 Loop time of 2.9617 on 1 procs for 1000 steps with 4000 atoms Performance: 29.172 ns/day, 0.823 hours/ns, 337.644 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4385 | 2.4385 | 2.4385 | 0.0 | 82.33 Neigh | 0.06752 | 0.06752 | 0.06752 | 0.0 | 2.28 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38572 | 0.38572 | 0.38572 | 0.0 | 13.02 Other | | 0.05494 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1678 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16974 ave 16974 max 16974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16974 Ave neighs/atom = 4.2435 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.019905625115, Press = 68.3989558372241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.961 | 3.961 | 3.961 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 189.04456 189.04456 57.614842 57.614842 254.2597 254.2597 2562338.2 2562338.2 37.722915 37.722915 16000 180.74691 180.74691 52.669793 52.669793 247.77387 247.77387 2948896.4 2948896.4 32.03912 32.03912 Loop time of 2.81869 on 1 procs for 1000 steps with 4000 atoms Performance: 30.653 ns/day, 0.783 hours/ns, 354.774 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2395 | 2.2395 | 2.2395 | 0.0 | 79.45 Neigh | 0.046572 | 0.046572 | 0.046572 | 0.0 | 1.65 Comm | 0.014402 | 0.014402 | 0.014402 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46319 | 0.46319 | 0.46319 | 0.0 | 16.43 Other | | 0.05495 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1609 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15342 ave 15342 max 15342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15342 Ave neighs/atom = 3.8355 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.061072153215, Press = 65.372961220402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 180.74691 180.74691 52.669793 52.669793 247.77387 247.77387 2948896.4 2948896.4 32.03912 32.03912 17000 178.71787 178.71787 47.973997 47.973997 252.93288 252.93288 3411110.9 3411110.9 30.457711 30.457711 Loop time of 2.42883 on 1 procs for 1000 steps with 4000 atoms Performance: 35.573 ns/day, 0.675 hours/ns, 411.721 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8892 | 1.8892 | 1.8892 | 0.0 | 77.78 Neigh | 0.077565 | 0.077565 | 0.077565 | 0.0 | 3.19 Comm | 0.033602 | 0.033602 | 0.033602 | 0.0 | 1.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39409 | 0.39409 | 0.39409 | 0.0 | 16.23 Other | | 0.03436 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13834 ave 13834 max 13834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13834 Ave neighs/atom = 3.4585 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.00331063177, Press = 62.6222408187376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.017 | 4.017 | 4.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 178.71787 178.71787 47.973997 47.973997 252.93288 252.93288 3411110.9 3411110.9 30.457711 30.457711 18000 175.08303 175.08303 43.985213 43.985213 253.61763 253.61763 3947864.4 3947864.4 25.646172 25.646172 Loop time of 2.15206 on 1 procs for 1000 steps with 4000 atoms Performance: 40.148 ns/day, 0.598 hours/ns, 464.671 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7837 | 1.7837 | 1.7837 | 0.0 | 82.88 Neigh | 0.066633 | 0.066633 | 0.066633 | 0.0 | 3.10 Comm | 0.013138 | 0.013138 | 0.013138 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23427 | 0.23427 | 0.23427 | 0.0 | 10.89 Other | | 0.05431 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1437 ave 1437 max 1437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12118 ave 12118 max 12118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12118 Ave neighs/atom = 3.0295 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998800155072, Press = 59.9916919192488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.06 | 4.06 | 4.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 175.08303 175.08303 43.985213 43.985213 253.61763 253.61763 3947864.4 3947864.4 25.646172 25.646172 19000 168.65823 168.65823 37.762421 37.762421 253.22682 253.22682 4556644.9 4556644.9 22.53177 22.53177 Loop time of 2.319 on 1 procs for 1000 steps with 4000 atoms Performance: 37.257 ns/day, 0.644 hours/ns, 431.220 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6909 | 1.6909 | 1.6909 | 0.0 | 72.92 Neigh | 0.088024 | 0.088024 | 0.088024 | 0.0 | 3.80 Comm | 0.072544 | 0.072544 | 0.072544 | 0.0 | 3.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39333 | 0.39333 | 0.39333 | 0.0 | 16.96 Other | | 0.07414 | | | 3.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1347 ave 1347 max 1347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10716 ave 10716 max 10716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10716 Ave neighs/atom = 2.679 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.007697830889, Press = 57.4249466930822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.106 | 4.106 | 4.106 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 168.65823 168.65823 37.762421 37.762421 253.22682 253.22682 4556644.9 4556644.9 22.53177 22.53177 20000 167.52597 167.52597 35.340939 35.340939 255.72091 255.72091 5269265.9 5269265.9 20.68068 20.68068 Loop time of 2.43385 on 1 procs for 1000 steps with 4000 atoms Performance: 35.499 ns/day, 0.676 hours/ns, 410.871 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7642 | 1.7642 | 1.7642 | 0.0 | 72.49 Neigh | 0.1481 | 0.1481 | 0.1481 | 0.0 | 6.08 Comm | 0.032097 | 0.032097 | 0.032097 | 0.0 | 1.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4752 | 0.4752 | 0.4752 | 0.0 | 19.52 Other | | 0.01422 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1260 ave 1260 max 1260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9510 ave 9510 max 9510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9510 Ave neighs/atom = 2.3775 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.038982151402, Press = 55.0198341723569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.157 | 4.157 | 4.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 167.52597 167.52597 35.340939 35.340939 255.72091 255.72091 5269265.9 5269265.9 20.68068 20.68068 21000 163.13076 163.13076 32.411564 32.411564 252.88515 252.88515 6119578.3 6119578.3 18.607565 18.607565 Loop time of 2.46815 on 1 procs for 1000 steps with 4000 atoms Performance: 35.006 ns/day, 0.686 hours/ns, 405.163 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9801 | 1.9801 | 1.9801 | 0.0 | 80.23 Neigh | 0.10845 | 0.10845 | 0.10845 | 0.0 | 4.39 Comm | 0.01145 | 0.01145 | 0.01145 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31431 | 0.31431 | 0.31431 | 0.0 | 12.73 Other | | 0.05377 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1181 ave 1181 max 1181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8652 ave 8652 max 8652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8652 Ave neighs/atom = 2.163 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.019662872792, Press = 52.7979910207591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.212 | 4.212 | 4.212 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 163.13076 163.13076 32.411564 32.411564 252.88515 252.88515 6119578.3 6119578.3 18.607565 18.607565 22000 158.4753 158.4753 28.989448 28.989448 250.49917 250.49917 7113115.8 7113115.8 15.579665 15.579665 Loop time of 2.19498 on 1 procs for 1000 steps with 4000 atoms Performance: 39.363 ns/day, 0.610 hours/ns, 455.585 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7671 | 1.7671 | 1.7671 | 0.0 | 80.50 Neigh | 0.047377 | 0.047377 | 0.047377 | 0.0 | 2.16 Comm | 0.030889 | 0.030889 | 0.030889 | 0.0 | 1.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33567 | 0.33567 | 0.33567 | 0.0 | 15.29 Other | | 0.01394 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1101 ave 1101 max 1101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7866 Ave neighs/atom = 1.9665 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.036092945526, Press = 50.6931234277387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.303 | 4.303 | 4.303 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 158.4753 158.4753 28.989448 28.989448 250.49917 250.49917 7113115.8 7113115.8 15.579665 15.579665 23000 158.3865 158.3865 27.029414 27.029414 254.11919 254.11919 8257238.8 8257238.8 13.227273 13.227273 Loop time of 2.20942 on 1 procs for 1000 steps with 4000 atoms Performance: 39.105 ns/day, 0.614 hours/ns, 452.606 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 69.73 Neigh | 0.12889 | 0.12889 | 0.12889 | 0.0 | 5.83 Comm | 0.050808 | 0.050808 | 0.050808 | 0.0 | 2.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47501 | 0.47501 | 0.47501 | 0.0 | 21.50 Other | | 0.014 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6970 Ave neighs/atom = 1.7425 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.043425974724, Press = 48.6856955237494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.369 | 4.369 | 4.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 158.3865 158.3865 27.029414 27.029414 254.11919 254.11919 8257238.8 8257238.8 13.227273 13.227273 24000 156.36926 156.36926 25.334222 25.334222 253.49616 253.49616 9580058 9580058 11.894849 11.894849 Loop time of 2.35718 on 1 procs for 1000 steps with 4000 atoms Performance: 36.654 ns/day, 0.655 hours/ns, 424.237 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6465 | 1.6465 | 1.6465 | 0.0 | 69.85 Neigh | 0.049485 | 0.049485 | 0.049485 | 0.0 | 2.10 Comm | 0.050504 | 0.050504 | 0.050504 | 0.0 | 2.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57642 | 0.57642 | 0.57642 | 0.0 | 24.45 Other | | 0.03423 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 969 ave 969 max 969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6314 ave 6314 max 6314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6314 Ave neighs/atom = 1.5785 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.032555511015, Press = 46.7841825427921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 156.36926 156.36926 25.334222 25.334222 253.49616 253.49616 9580058 9580058 11.894849 11.894849 25000 153.10113 153.10113 22.677697 22.677697 252.31298 252.31298 11137161 11137161 9.9165291 9.9165291 Loop time of 1.97981 on 1 procs for 1000 steps with 4000 atoms Performance: 43.640 ns/day, 0.550 hours/ns, 505.098 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5125 | 1.5125 | 1.5125 | 0.0 | 76.40 Neigh | 0.04967 | 0.04967 | 0.04967 | 0.0 | 2.51 Comm | 0.029923 | 0.029923 | 0.029923 | 0.0 | 1.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37395 | 0.37395 | 0.37395 | 0.0 | 18.89 Other | | 0.01373 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5772 ave 5772 max 5772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5772 Ave neighs/atom = 1.443 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.050998583451, Press = 45.0001205764415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.559 | 4.559 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 153.10113 153.10113 22.677697 22.677697 252.31298 252.31298 11137161 11137161 9.9165291 9.9165291 26000 153.42766 153.42766 21.18159 21.18159 255.83898 255.83898 12940405 12940405 9.4709096 9.4709096 Loop time of 1.86466 on 1 procs for 1000 steps with 4000 atoms Performance: 46.335 ns/day, 0.518 hours/ns, 536.290 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3737 | 1.3737 | 1.3737 | 0.0 | 73.67 Neigh | 0.052185 | 0.052185 | 0.052185 | 0.0 | 2.80 Comm | 0.0095761 | 0.0095761 | 0.0095761 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41553 | 0.41553 | 0.41553 | 0.0 | 22.28 Other | | 0.01361 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5134 ave 5134 max 5134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5134 Ave neighs/atom = 1.2835 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.032771588062, Press = 43.3146306091572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 153.42766 153.42766 21.18159 21.18159 255.83898 255.83898 12940405 12940405 9.4709096 9.4709096 27000 147.89263 147.89263 19.208052 19.208052 248.94904 248.94904 15093293 15093293 7.1550512 7.1550512 Loop time of 2.02434 on 1 procs for 1000 steps with 4000 atoms Performance: 42.681 ns/day, 0.562 hours/ns, 493.989 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 70.05 Neigh | 0.074261 | 0.074261 | 0.074261 | 0.0 | 3.67 Comm | 0.029659 | 0.029659 | 0.029659 | 0.0 | 1.47 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.46838 | 0.46838 | 0.46838 | 0.0 | 23.14 Other | | 0.03389 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 831 ave 831 max 831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4616 ave 4616 max 4616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4616 Ave neighs/atom = 1.154 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.036540938246, Press = 41.7373595320246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.831 | 4.831 | 4.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 147.89263 147.89263 19.208052 19.208052 248.94904 248.94904 15093293 15093293 7.1550512 7.1550512 28000 147.80349 147.80349 17.224655 17.224655 252.61362 252.61362 17575285 17575285 6.6316016 6.6316016 Loop time of 1.96946 on 1 procs for 1000 steps with 4000 atoms Performance: 43.870 ns/day, 0.547 hours/ns, 507.754 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4154 | 1.4154 | 1.4154 | 0.0 | 71.87 Neigh | 0.055537 | 0.055537 | 0.055537 | 0.0 | 2.82 Comm | 0.0091748 | 0.0091748 | 0.0091748 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.47596 | 0.47596 | 0.47596 | 0.0 | 24.17 Other | | 0.01331 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4182 ave 4182 max 4182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4182 Ave neighs/atom = 1.0455 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.063344603468, Press = 40.241461221394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 147.80349 147.80349 17.224655 17.224655 252.61362 252.61362 17575285 17575285 6.6316016 6.6316016 29000 146.51987 146.51987 15.592659 15.592659 253.28756 253.28756 20441041 20441041 5.9604307 5.9604307 Loop time of 1.82806 on 1 procs for 1000 steps with 4000 atoms Performance: 47.263 ns/day, 0.508 hours/ns, 547.028 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3119 | 1.3119 | 1.3119 | 0.0 | 71.77 Neigh | 0.055541 | 0.055541 | 0.055541 | 0.0 | 3.04 Comm | 0.0089476 | 0.0089476 | 0.0089476 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41803 | 0.41803 | 0.41803 | 0.0 | 22.87 Other | | 0.0336 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 755 ave 755 max 755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3664 Ave neighs/atom = 0.916 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.06442719823, Press = 38.8261357057974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.159 | 5.159 | 5.159 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 146.51987 146.51987 15.592659 15.592659 253.28756 253.28756 20441041 20441041 5.9604307 5.9604307 30000 144.62216 144.62216 14.298765 14.298765 252.11944 252.11944 23854427 23854427 4.8783617 4.8783617 Loop time of 1.84438 on 1 procs for 1000 steps with 4000 atoms Performance: 46.845 ns/day, 0.512 hours/ns, 542.187 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 61.06 Neigh | 0.18138 | 0.18138 | 0.18138 | 0.0 | 9.83 Comm | 0.0087836 | 0.0087836 | 0.0087836 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49478 | 0.49478 | 0.49478 | 0.0 | 26.83 Other | | 0.03323 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 715 ave 715 max 715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3176 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3176 Ave neighs/atom = 0.794 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.079666494343, Press = 37.49727868429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.409 | 5.409 | 5.409 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 144.62216 144.62216 14.298765 14.298765 252.11944 252.11944 23854427 23854427 4.8783617 4.8783617 31000 145.54092 145.54092 12.784354 12.784354 256.82658 256.82658 27771086 27771086 4.3158995 4.3158995 Loop time of 1.80392 on 1 procs for 1000 steps with 4000 atoms Performance: 47.896 ns/day, 0.501 hours/ns, 554.348 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 67.35 Neigh | 0.12086 | 0.12086 | 0.12086 | 0.0 | 6.70 Comm | 0.018481 | 0.018481 | 0.018481 | 0.0 | 1.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41614 | 0.41614 | 0.41614 | 0.0 | 23.07 Other | | 0.03351 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2866 Ave neighs/atom = 0.7165 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.079573080265, Press = 36.2371481346791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.616 | 5.616 | 5.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 145.54092 145.54092 12.784354 12.784354 256.82658 256.82658 27771086 27771086 4.3158995 4.3158995 32000 138.63346 138.63346 11.683458 11.683458 245.59338 245.59338 32381959 32381959 3.604756 3.604756 Loop time of 1.84877 on 1 procs for 1000 steps with 4000 atoms Performance: 46.734 ns/day, 0.514 hours/ns, 540.899 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 61.35 Neigh | 0.14629 | 0.14629 | 0.14629 | 0.0 | 7.91 Comm | 0.028168 | 0.028168 | 0.028168 | 0.0 | 1.52 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.5073 | 0.5073 | 0.5073 | 0.0 | 27.44 Other | | 0.03269 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2570 ave 2570 max 2570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2570 Ave neighs/atom = 0.6425 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.0575073609, Press = 35.0484588789537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.916 | 5.916 | 5.916 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 138.63346 138.63346 11.683458 11.683458 245.59338 245.59338 32381959 32381959 3.604756 3.604756 33000 138.82285 138.82285 10.564023 10.564023 248.12541 248.12541 37745892 37745892 3.2335374 3.2335374 Loop time of 1.74442 on 1 procs for 1000 steps with 4000 atoms Performance: 49.529 ns/day, 0.485 hours/ns, 573.255 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 59.28 Neigh | 0.13168 | 0.13168 | 0.13168 | 0.0 | 7.55 Comm | 0.0083768 | 0.0083768 | 0.0083768 | 0.0 | 0.48 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.51702 | 0.51702 | 0.51702 | 0.0 | 29.64 Other | | 0.05317 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2274 ave 2274 max 2274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2274 Ave neighs/atom = 0.5685 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.01121063752, Press = 33.9245119922132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 138.82285 138.82285 10.564023 10.564023 248.12541 248.12541 37745892 37745892 3.2335374 3.2335374 34000 140.98317 140.98317 9.8162137 9.8162137 253.75137 253.75137 44018881 44018881 2.7686545 2.7686545 Loop time of 1.11616 on 1 procs for 1000 steps with 4000 atoms Performance: 77.408 ns/day, 0.310 hours/ns, 895.926 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72233 | 0.72233 | 0.72233 | 0.0 | 64.72 Neigh | 0.09646 | 0.09646 | 0.09646 | 0.0 | 8.64 Comm | 0.027919 | 0.027919 | 0.027919 | 0.0 | 2.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2563 | 0.2563 | 0.2563 | 0.0 | 22.96 Other | | 0.01312 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1998 ave 1998 max 1998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1998 Ave neighs/atom = 0.4995 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.01098148447, Press = 32.8621487347025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.705 | 6.705 | 6.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 140.98317 140.98317 9.8162137 9.8162137 253.75137 253.75137 44018881 44018881 2.7686545 2.7686545 35000 140.01711 140.01711 8.8308477 8.8308477 253.78871 253.78871 51322997 51322997 2.439325 2.439325 Loop time of 1.75141 on 1 procs for 1000 steps with 4000 atoms Performance: 49.332 ns/day, 0.487 hours/ns, 570.969 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 60.87 Neigh | 0.17844 | 0.17844 | 0.17844 | 0.0 | 10.19 Comm | 0.0080206 | 0.0080206 | 0.0080206 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4656 | 0.4656 | 0.4656 | 0.0 | 26.58 Other | | 0.03319 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 566 ave 566 max 566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1868 ave 1868 max 1868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1868 Ave neighs/atom = 0.467 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.984879441684, Press = 31.8559531204854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.11 | 7.11 | 7.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 140.01711 140.01711 8.8308477 8.8308477 253.78871 253.78871 51322997 51322997 2.439325 2.439325 36000 140.39715 140.39715 8.2757041 8.2757041 255.59789 255.59789 59902239 59902239 2.0630094 2.0630094 Loop time of 1.51106 on 1 procs for 1000 steps with 4000 atoms Performance: 57.178 ns/day, 0.420 hours/ns, 661.786 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1035 | 1.1035 | 1.1035 | 0.0 | 73.03 Neigh | 0.072216 | 0.072216 | 0.072216 | 0.0 | 4.78 Comm | 0.027816 | 0.027816 | 0.027816 | 0.0 | 1.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29515 | 0.29515 | 0.29515 | 0.0 | 19.53 Other | | 0.01237 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1680 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1680 Ave neighs/atom = 0.42 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.980572989303, Press = 30.9039863851099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.665 | 7.665 | 7.665 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 140.39715 140.39715 8.2757041 8.2757041 255.59789 255.59789 59902239 59902239 2.0630094 2.0630094 37000 139.79819 139.79819 7.3592551 7.3592551 256.2121 256.2121 69919249 69919249 1.8393754 1.8393754 Loop time of 1.80807 on 1 procs for 1000 steps with 4000 atoms Performance: 47.786 ns/day, 0.502 hours/ns, 553.076 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 57.96 Neigh | 0.23169 | 0.23169 | 0.23169 | 0.0 | 12.81 Comm | 0.0079241 | 0.0079241 | 0.0079241 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46743 | 0.46743 | 0.46743 | 0.0 | 25.85 Other | | 0.05309 | | | 2.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 490 ave 490 max 490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1524 Ave neighs/atom = 0.381 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.979384103283, Press = 30.0013930447558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.278 | 8.278 | 8.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 139.79819 139.79819 7.3592551 7.3592551 256.2121 256.2121 69919249 69919249 1.8393754 1.8393754 38000 136.23579 136.23579 7.0918246 7.0918246 249.83775 249.83775 81638118 81638118 1.5390375 1.5390375 Loop time of 1.7913 on 1 procs for 1000 steps with 4000 atoms Performance: 48.233 ns/day, 0.498 hours/ns, 558.254 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1034 | 1.1034 | 1.1034 | 0.0 | 61.60 Neigh | 0.21359 | 0.21359 | 0.21359 | 0.0 | 11.92 Comm | 0.007576 | 0.007576 | 0.007576 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45392 | 0.45392 | 0.45392 | 0.0 | 25.34 Other | | 0.01278 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372 Ave neighs/atom = 0.343 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.969465903221, Press = 29.1454286923958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.952 | 8.952 | 8.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 136.23579 136.23579 7.0918246 7.0918246 249.83775 249.83775 81638118 81638118 1.5390375 1.5390375 39000 135.15074 135.15074 6.3949845 6.3949845 249.08675 249.08675 95328166 95328166 1.3244179 1.3244179 Loop time of 1.78987 on 1 procs for 1000 steps with 4000 atoms Performance: 48.272 ns/day, 0.497 hours/ns, 558.701 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 56.40 Neigh | 0.26544 | 0.26544 | 0.26544 | 0.0 | 14.83 Comm | 0.0074935 | 0.0074935 | 0.0074935 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43503 | 0.43503 | 0.43503 | 0.0 | 24.31 Other | | 0.07237 | | | 4.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 440 ave 440 max 440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1304 Ave neighs/atom = 0.326 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.989902733375, Press = 28.3328449445749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.844 | 9.844 | 9.844 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 135.15074 135.15074 6.3949845 6.3949845 249.08675 249.08675 95328166 95328166 1.3244179 1.3244179 40000 136.93063 136.93063 5.8298549 5.8298549 253.62334 253.62334 1.1132068e+08 1.1132068e+08 1.1388551 1.1388551 Loop time of 1.63097 on 1 procs for 1000 steps with 4000 atoms Performance: 52.975 ns/day, 0.453 hours/ns, 613.132 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95608 | 0.95608 | 0.95608 | 0.0 | 58.62 Neigh | 0.28058 | 0.28058 | 0.28058 | 0.0 | 17.20 Comm | 0.0073462 | 0.0073462 | 0.0073462 | 0.0 | 0.45 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35486 | 0.35486 | 0.35486 | 0.0 | 21.76 Other | | 0.03208 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1134 ave 1134 max 1134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134 Ave neighs/atom = 0.2835 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954975918312, Press = 27.5609438807588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 136.93063 136.93063 5.8298549 5.8298549 253.62334 253.62334 1.1132068e+08 1.1132068e+08 1.1388551 1.1388551 41000 135.97405 135.97405 4.9916527 4.9916527 253.39433 253.39433 1.2981473e+08 1.2981473e+08 0.99412509 0.99412509 Loop time of 1.67278 on 1 procs for 1000 steps with 4000 atoms Performance: 51.650 ns/day, 0.465 hours/ns, 597.806 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87496 | 0.87496 | 0.87496 | 0.0 | 52.31 Neigh | 0.31395 | 0.31395 | 0.31395 | 0.0 | 18.77 Comm | 0.057136 | 0.057136 | 0.057136 | 0.0 | 3.42 Output | 0.020061 | 0.020061 | 0.020061 | 0.0 | 1.20 Modify | 0.39487 | 0.39487 | 0.39487 | 0.0 | 23.61 Other | | 0.01181 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972 Ave neighs/atom = 0.243 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953430288652, Press = 26.8265222643481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.92 | 11.92 | 11.92 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 135.97405 135.97405 4.9916527 4.9916527 253.39433 253.39433 1.2981473e+08 1.2981473e+08 0.99412509 0.99412509 42000 137.75865 137.75865 4.7109441 4.7109441 257.38981 257.38981 1.5195365e+08 1.5195365e+08 0.86365655 0.86365655 Loop time of 1.67632 on 1 procs for 1000 steps with 4000 atoms Performance: 51.541 ns/day, 0.466 hours/ns, 596.545 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85615 | 0.85615 | 0.85615 | 0.0 | 51.07 Neigh | 0.42692 | 0.42692 | 0.42692 | 0.0 | 25.47 Comm | 0.007304 | 0.007304 | 0.007304 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37442 | 0.37442 | 0.37442 | 0.0 | 22.34 Other | | 0.01149 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 385 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 876 ave 876 max 876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876 Ave neighs/atom = 0.219 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.9674491092, Press = 26.1286477174265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.33 | 13.33 | 13.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 137.75865 137.75865 4.7109441 4.7109441 257.38981 257.38981 1.5195365e+08 1.5195365e+08 0.86365655 0.86365655 43000 133.13613 133.13613 4.1991808 4.1991808 249.43726 249.43726 1.7739121e+08 1.7739121e+08 0.71502066 0.71502066 Loop time of 1.66792 on 1 procs for 1000 steps with 4000 atoms Performance: 51.801 ns/day, 0.463 hours/ns, 599.550 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90134 | 0.90134 | 0.90134 | 0.0 | 54.04 Neigh | 0.37381 | 0.37381 | 0.37381 | 0.0 | 22.41 Comm | 0.0071042 | 0.0071042 | 0.0071042 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3741 | 0.3741 | 0.3741 | 0.0 | 22.43 Other | | 0.01154 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 376 ave 376 max 376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796 Ave neighs/atom = 0.199 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961423493594, Press = 25.4633772944096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.89 | 14.89 | 14.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 133.13613 133.13613 4.1991808 4.1991808 249.43726 249.43726 1.7739121e+08 1.7739121e+08 0.71502066 0.71502066 44000 133.94651 133.94651 4.0817479 4.0817479 251.23218 251.23218 2.0743475e+08 2.0743475e+08 0.62541675 0.62541675 Loop time of 1.6752 on 1 procs for 1000 steps with 4000 atoms Performance: 51.576 ns/day, 0.465 hours/ns, 596.943 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80909 | 0.80909 | 0.80909 | 0.0 | 48.30 Neigh | 0.57237 | 0.57237 | 0.57237 | 0.0 | 34.17 Comm | 0.027321 | 0.027321 | 0.027321 | 0.0 | 1.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23538 | 0.23538 | 0.23538 | 0.0 | 14.05 Other | | 0.03101 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 369 ave 369 max 369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708 Ave neighs/atom = 0.177 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949276747972, Press = 24.8296460277828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.61 | 16.61 | 16.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 133.94651 133.94651 4.0817479 4.0817479 251.23218 251.23218 2.0743475e+08 2.0743475e+08 0.62541675 0.62541675 45000 134.25059 134.25059 3.5878979 3.5878979 252.77584 252.77584 2.4214218e+08 2.4214218e+08 0.53966046 0.53966046 Loop time of 1.58236 on 1 procs for 1000 steps with 4000 atoms Performance: 54.602 ns/day, 0.440 hours/ns, 631.969 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79864 | 0.79864 | 0.79864 | 0.0 | 50.47 Neigh | 0.47357 | 0.47357 | 0.47357 | 0.0 | 29.93 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 1.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25239 | 0.25239 | 0.25239 | 0.0 | 15.95 Other | | 0.03076 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634 ave 634 max 634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634 Ave neighs/atom = 0.1585 Neighbor list builds = 53 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.956708821394, Press = 24.224860890754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 134.25059 134.25059 3.5878979 3.5878979 252.77584 252.77584 2.4214218e+08 2.4214218e+08 0.53966046 0.53966046 46000 135.20783 135.20783 3.1210462 3.1210462 255.53083 255.53083 2.831276e+08 2.831276e+08 0.47199416 0.47199416 Loop time of 1.73333 on 1 procs for 1000 steps with 4000 atoms Performance: 49.846 ns/day, 0.481 hours/ns, 576.925 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.736 | 0.736 | 0.736 | 0.0 | 42.46 Neigh | 0.58723 | 0.58723 | 0.58723 | 0.0 | 33.88 Comm | 0.0069284 | 0.0069284 | 0.0069284 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39274 | 0.39274 | 0.39274 | 0.0 | 22.66 Other | | 0.0104 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 323 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584 Ave neighs/atom = 0.146 Neighbor list builds = 56 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.952925663691, Press = 23.6477094562627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.5 | 21.5 | 21.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 135.20783 135.20783 3.1210462 3.1210462 255.53083 255.53083 2.831276e+08 2.831276e+08 0.47199416 0.47199416 47000 133.26082 133.26082 2.923685 2.923685 252.14603 252.14603 3.3061629e+08 3.3061629e+08 0.39975597 0.39975597 Loop time of 1.90383 on 1 procs for 1000 steps with 4000 atoms Performance: 45.382 ns/day, 0.529 hours/ns, 525.256 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76867 | 0.76867 | 0.76867 | 0.0 | 40.38 Neigh | 0.7549 | 0.7549 | 0.7549 | 0.0 | 39.65 Comm | 0.0069108 | 0.0069108 | 0.0069108 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34275 | 0.34275 | 0.34275 | 0.0 | 18.00 Other | | 0.03057 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522 Ave neighs/atom = 0.1305 Neighbor list builds = 58 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 330616290.633184 A^3 has become larger than 293580252.629225 A^3. Aborting calculation. Total wall time: 0:02:08