# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.292160376906395*${_u_distance} variable latticeconst_converted equal 5.292160376906395*1 lattice fcc ${latticeconst_converted} lattice fcc 5.29216037690639 Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.9216 52.9216 52.9216) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0105031 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 148217.331689156 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(1*1*${_u_distance}) variable V0_metal equal 148217.331689156/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 148217.331689156*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 148217.331689156 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -141.83642 -141.83642 -283.03075 -283.03075 273.15 273.15 148217.33 148217.33 1017.5067 1017.5067 1000 -15.187213 -15.187213 -147.36055 -147.36055 255.69829 255.69829 207675.38 207675.38 1756.4581 1756.4581 Loop time of 21.1615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.083 ns/day, 5.878 hours/ns, 47.256 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.982 | 19.982 | 19.982 | 0.0 | 94.42 Neigh | 0.51121 | 0.51121 | 0.51121 | 0.0 | 2.42 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.50 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.48471 | 0.48471 | 0.48471 | 0.0 | 2.29 Other | | 0.07834 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5933 ave 5933 max 5933 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: 374848 ave 374848 max 374848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374848 Ave neighs/atom = 93.712 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.378 | 5.378 | 5.378 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15.187213 -15.187213 -147.36055 -147.36055 255.69829 255.69829 207675.38 207675.38 1756.4581 1756.4581 2000 29.801223 29.801223 -109.84992 -109.84992 270.1646 270.1646 276367.55 276367.55 838.14931 838.14931 Loop time of 13.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 6.314 ns/day, 3.801 hours/ns, 73.076 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 93.37 Neigh | 0.41605 | 0.41605 | 0.41605 | 0.0 | 3.04 Comm | 0.07981 | 0.07981 | 0.07981 | 0.0 | 0.58 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.37416 | 0.37416 | 0.37416 | 0.0 | 2.73 Other | | 0.03771 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5341 ave 5341 max 5341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279744 ave 279744 max 279744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279744 Ave neighs/atom = 69.936 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 29.801223 29.801223 -109.84992 -109.84992 270.1646 270.1646 276367.55 276367.55 838.14931 838.14931 3000 54.205557 54.205557 -87.123881 -87.123881 273.41138 273.41138 344880.74 344880.74 559.15496 559.15496 Loop time of 11.0559 on 1 procs for 1000 steps with 4000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.449 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.269 | 10.269 | 10.269 | 0.0 | 92.88 Neigh | 0.30949 | 0.30949 | 0.30949 | 0.0 | 2.80 Comm | 0.076149 | 0.076149 | 0.076149 | 0.0 | 0.69 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.34407 | 0.34407 | 0.34407 | 0.0 | 3.11 Other | | 0.05745 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4899 ave 4899 max 4899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224288 ave 224288 max 224288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224288 Ave neighs/atom = 56.072 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 54.205557 54.205557 -87.123881 -87.123881 273.41138 273.41138 344880.74 344880.74 559.15496 559.15496 4000 69.218426 69.218426 -72.016497 -72.016497 273.22854 273.22854 419535.54 419535.54 411.50284 411.50284 Loop time of 10.4168 on 1 procs for 1000 steps with 4000 atoms Performance: 8.294 ns/day, 2.894 hours/ns, 95.999 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5248 | 9.5248 | 9.5248 | 0.0 | 91.44 Neigh | 0.348 | 0.348 | 0.348 | 0.0 | 3.34 Comm | 0.053954 | 0.053954 | 0.053954 | 0.0 | 0.52 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.45286 | 0.45286 | 0.45286 | 0.0 | 4.35 Other | | 0.03713 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184670 ave 184670 max 184670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184670 Ave neighs/atom = 46.1675 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 69.218426 69.218426 -72.016497 -72.016497 273.22854 273.22854 419535.54 419535.54 411.50284 411.50284 5000 81.625581 81.625581 -60.042185 -60.042185 274.0659 274.0659 503982.89 503982.89 314.6494 314.6494 Loop time of 8.80717 on 1 procs for 1000 steps with 4000 atoms Performance: 9.810 ns/day, 2.446 hours/ns, 113.544 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0927 | 8.0927 | 8.0927 | 0.0 | 91.89 Neigh | 0.21361 | 0.21361 | 0.21361 | 0.0 | 2.43 Comm | 0.13166 | 0.13166 | 0.13166 | 0.0 | 1.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35249 | 0.35249 | 0.35249 | 0.0 | 4.00 Other | | 0.01665 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153930 ave 153930 max 153930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153930 Ave neighs/atom = 38.4825 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.337742940783, Press = 312.616327755608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 81.625581 81.625581 -60.042185 -60.042185 274.0659 274.0659 503982.89 503982.89 314.6494 314.6494 6000 87.893113 87.893113 -51.147476 -51.147476 268.98345 268.98345 602953.25 602953.25 246.48501 246.48501 Loop time of 7.7341 on 1 procs for 1000 steps with 4000 atoms Performance: 11.171 ns/day, 2.148 hours/ns, 129.298 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9994 | 6.9994 | 6.9994 | 0.0 | 90.50 Neigh | 0.21369 | 0.21369 | 0.21369 | 0.0 | 2.76 Comm | 0.069304 | 0.069304 | 0.069304 | 0.0 | 0.90 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43512 | 0.43512 | 0.43512 | 0.0 | 5.63 Other | | 0.01653 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3945 ave 3945 max 3945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129420 ave 129420 max 129420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129420 Ave neighs/atom = 32.355 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.229136707001, Press = 287.507376296537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 87.893113 87.893113 -51.147476 -51.147476 268.98345 268.98345 602953.25 602953.25 246.48501 246.48501 7000 97.287144 97.287144 -41.586878 -41.586878 268.66121 268.66121 717621.47 717621.47 212.99166 212.99166 Loop time of 6.44168 on 1 procs for 1000 steps with 4000 atoms Performance: 13.413 ns/day, 1.789 hours/ns, 155.239 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6817 | 5.6817 | 5.6817 | 0.0 | 88.20 Neigh | 0.25597 | 0.25597 | 0.25597 | 0.0 | 3.97 Comm | 0.078669 | 0.078669 | 0.078669 | 0.0 | 1.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38899 | 0.38899 | 0.38899 | 0.0 | 6.04 Other | | 0.03628 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107574 ave 107574 max 107574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107574 Ave neighs/atom = 26.8935 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.052822361939, Press = 260.509448048824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 97.287144 97.287144 -41.586878 -41.586878 268.66121 268.66121 717621.47 717621.47 212.99166 212.99166 8000 107.07834 107.07834 -35.356005 -35.356005 275.5489 275.5489 851772.73 851772.73 176.59893 176.59893 Loop time of 5.71734 on 1 procs for 1000 steps with 4000 atoms Performance: 15.112 ns/day, 1.588 hours/ns, 174.907 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9204 | 4.9204 | 4.9204 | 0.0 | 86.06 Neigh | 0.32846 | 0.32846 | 0.32846 | 0.0 | 5.74 Comm | 0.056537 | 0.056537 | 0.056537 | 0.0 | 0.99 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3759 | 0.3759 | 0.3759 | 0.0 | 6.57 Other | | 0.03603 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90418 ave 90418 max 90418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90418 Ave neighs/atom = 22.6045 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.12129183593, Press = 238.09306483676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.412 | 5.412 | 5.412 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 107.07834 107.07834 -35.356005 -35.356005 275.5489 275.5489 851772.73 851772.73 176.59893 176.59893 9000 110.20661 110.20661 -30.071466 -30.071466 271.37746 271.37746 1009326.4 1009326.4 147.84028 147.84028 Loop time of 4.78458 on 1 procs for 1000 steps with 4000 atoms Performance: 18.058 ns/day, 1.329 hours/ns, 209.005 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0794 | 4.0794 | 4.0794 | 0.0 | 85.26 Neigh | 0.25049 | 0.25049 | 0.25049 | 0.0 | 5.24 Comm | 0.044519 | 0.044519 | 0.044519 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39467 | 0.39467 | 0.39467 | 0.0 | 8.25 Other | | 0.01549 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77278 ave 77278 max 77278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77278 Ave neighs/atom = 19.3195 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.114848272971, Press = 218.939705145298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 110.20661 110.20661 -30.071466 -30.071466 271.37746 271.37746 1009326.4 1009326.4 147.84028 147.84028 10000 115.68301 115.68301 -25.217672 -25.217672 272.58193 272.58193 1195614 1195614 124.47315 124.47315 Loop time of 4.88958 on 1 procs for 1000 steps with 4000 atoms Performance: 17.670 ns/day, 1.358 hours/ns, 204.517 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2521 | 4.2521 | 4.2521 | 0.0 | 86.96 Neigh | 0.21188 | 0.21188 | 0.21188 | 0.0 | 4.33 Comm | 0.023561 | 0.023561 | 0.023561 | 0.0 | 0.48 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.3261 | 0.3261 | 0.3261 | 0.0 | 6.67 Other | | 0.07585 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2936 ave 2936 max 2936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65810 ave 65810 max 65810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65810 Ave neighs/atom = 16.4525 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.131849834375, Press = 202.54241665168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 115.68301 115.68301 -25.217672 -25.217672 272.58193 272.58193 1195614 1195614 124.47315 124.47315 11000 115.20007 115.20007 -22.295518 -22.295518 265.99453 265.99453 1415245.9 1415245.9 100.66874 100.66874 Loop time of 4.06398 on 1 procs for 1000 steps with 4000 atoms Performance: 21.260 ns/day, 1.129 hours/ns, 246.064 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5168 | 3.5168 | 3.5168 | 0.0 | 86.54 Neigh | 0.17751 | 0.17751 | 0.17751 | 0.0 | 4.37 Comm | 0.042264 | 0.042264 | 0.042264 | 0.0 | 1.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31203 | 0.31203 | 0.31203 | 0.0 | 7.68 Other | | 0.01539 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55512 ave 55512 max 55512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55512 Ave neighs/atom = 13.878 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.171091281324, Press = 188.076156332587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 115.20007 115.20007 -22.295518 -22.295518 265.99453 265.99453 1415245.9 1415245.9 100.66874 100.66874 12000 123.20374 123.20374 -19.530021 -19.530021 276.12814 276.12814 1672856.8 1672856.8 87.16001 87.16001 Loop time of 3.52833 on 1 procs for 1000 steps with 4000 atoms Performance: 24.488 ns/day, 0.980 hours/ns, 283.420 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.873 | 2.873 | 2.873 | 0.0 | 81.43 Neigh | 0.14458 | 0.14458 | 0.14458 | 0.0 | 4.10 Comm | 0.070802 | 0.070802 | 0.070802 | 0.0 | 2.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40475 | 0.40475 | 0.40475 | 0.0 | 11.47 Other | | 0.03516 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2539 ave 2539 max 2539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47336 ave 47336 max 47336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47336 Ave neighs/atom = 11.834 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.147596508205, Press = 175.136916326206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.443 | 5.443 | 5.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 123.20374 123.20374 -19.530021 -19.530021 276.12814 276.12814 1672856.8 1672856.8 87.16001 87.16001 13000 125.3684 125.3684 -15.974153 -15.974153 273.43676 273.43676 1972837.4 1972837.4 75.042857 75.042857 Loop time of 3.29456 on 1 procs for 1000 steps with 4000 atoms Performance: 26.225 ns/day, 0.915 hours/ns, 303.531 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6001 | 2.6001 | 2.6001 | 0.0 | 78.92 Neigh | 0.1438 | 0.1438 | 0.1438 | 0.0 | 4.36 Comm | 0.080135 | 0.080135 | 0.080135 | 0.0 | 2.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4358 | 0.4358 | 0.4358 | 0.0 | 13.23 Other | | 0.03469 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2427 ave 2427 max 2427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40520 ave 40520 max 40520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40520 Ave neighs/atom = 10.13 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.140863818044, Press = 163.417590851252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.453 | 5.453 | 5.453 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 125.3684 125.3684 -15.974153 -15.974153 273.43676 273.43676 1972837.4 1972837.4 75.042857 75.042857 14000 126.6025 126.6025 -13.311769 -13.311769 270.67365 270.67365 2329709.6 2329709.6 63.481279 63.481279 Loop time of 2.79899 on 1 procs for 1000 steps with 4000 atoms Performance: 30.868 ns/day, 0.777 hours/ns, 357.272 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2539 | 2.2539 | 2.2539 | 0.0 | 80.53 Neigh | 0.12988 | 0.12988 | 0.12988 | 0.0 | 4.64 Comm | 0.03858 | 0.03858 | 0.03858 | 0.0 | 1.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30216 | 0.30216 | 0.30216 | 0.0 | 10.80 Other | | 0.07441 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2264 ave 2264 max 2264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34096 ave 34096 max 34096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34096 Ave neighs/atom = 8.524 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.110555968677, Press = 153.060470733196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 126.6025 126.6025 -13.311769 -13.311769 270.67365 270.67365 2329709.6 2329709.6 63.481279 63.481279 15000 128.10189 128.10189 -11.566664 -11.566664 270.19829 270.19829 2749220.7 2749220.7 53.774172 53.774172 Loop time of 2.05039 on 1 procs for 1000 steps with 4000 atoms Performance: 42.138 ns/day, 0.570 hours/ns, 487.712 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6375 | 1.6375 | 1.6375 | 0.0 | 79.86 Neigh | 0.076614 | 0.076614 | 0.076614 | 0.0 | 3.74 Comm | 0.058173 | 0.058173 | 0.058173 | 0.0 | 2.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2639 | 0.2639 | 0.2639 | 0.0 | 12.87 Other | | 0.01419 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2120 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28680 ave 28680 max 28680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28680 Ave neighs/atom = 7.17 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.105344714519, Press = 143.709003082439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.485 | 5.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 128.10189 128.10189 -11.566664 -11.566664 270.19829 270.19829 2749220.7 2749220.7 53.774172 53.774172 16000 130.65454 130.65454 -10.491188 -10.491188 273.05597 273.05597 3240757.2 3240757.2 44.754896 44.754896 Loop time of 2.38414 on 1 procs for 1000 steps with 4000 atoms Performance: 36.240 ns/day, 0.662 hours/ns, 419.439 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8795 | 1.8795 | 1.8795 | 0.0 | 78.84 Neigh | 0.13054 | 0.13054 | 0.13054 | 0.0 | 5.48 Comm | 0.097465 | 0.097465 | 0.097465 | 0.0 | 4.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26256 | 0.26256 | 0.26256 | 0.0 | 11.01 Other | | 0.01398 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1969 ave 1969 max 1969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24538 ave 24538 max 24538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24538 Ave neighs/atom = 6.1345 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.983337226657, Press = 135.217067104985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 130.65454 130.65454 -10.491188 -10.491188 273.05597 273.05597 3240757.2 3240757.2 44.754896 44.754896 17000 132.10412 132.10412 -7.9753139 -7.9753139 270.99317 270.99317 3819831.8 3819831.8 39.457203 39.457203 Loop time of 2.20476 on 1 procs for 1000 steps with 4000 atoms Performance: 39.188 ns/day, 0.612 hours/ns, 453.565 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6506 | 1.6506 | 1.6506 | 0.0 | 74.87 Neigh | 0.095464 | 0.095464 | 0.095464 | 0.0 | 4.33 Comm | 0.036354 | 0.036354 | 0.036354 | 0.0 | 1.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38847 | 0.38847 | 0.38847 | 0.0 | 17.62 Other | | 0.03384 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1838 ave 1838 max 1838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20788 ave 20788 max 20788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20788 Ave neighs/atom = 5.197 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.988210951088, Press = 127.525253682073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.523 | 5.523 | 5.523 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 132.10412 132.10412 -7.9753139 -7.9753139 270.99317 270.99317 3819831.8 3819831.8 39.457203 39.457203 18000 132.22571 132.22571 -7.0269935 -7.0269935 269.39381 269.39381 4503522.8 4503522.8 32.821425 32.821425 Loop time of 1.97062 on 1 procs for 1000 steps with 4000 atoms Performance: 43.844 ns/day, 0.547 hours/ns, 507.455 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 75.26 Neigh | 0.11487 | 0.11487 | 0.11487 | 0.0 | 5.83 Comm | 0.015758 | 0.015758 | 0.015758 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32317 | 0.32317 | 0.32317 | 0.0 | 16.40 Other | | 0.03368 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17552 ave 17552 max 17552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17552 Ave neighs/atom = 4.388 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.036162590393, Press = 120.54018547626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.553 | 5.553 | 5.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 132.22571 132.22571 -7.0269935 -7.0269935 269.39381 269.39381 4503522.8 4503522.8 32.821425 32.821425 19000 131.78987 131.78987 -6.033963 -6.033963 266.62954 266.62954 5306830.1 5306830.1 27.824184 27.824184 Loop time of 1.97812 on 1 procs for 1000 steps with 4000 atoms Performance: 43.678 ns/day, 0.549 hours/ns, 505.530 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4273 | 1.4273 | 1.4273 | 0.0 | 72.15 Neigh | 0.1742 | 0.1742 | 0.1742 | 0.0 | 8.81 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 0.76 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32791 | 0.32791 | 0.32791 | 0.0 | 16.58 Other | | 0.03358 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1618 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 3.694 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.984039823984, Press = 114.161272263684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.586 | 5.586 | 5.586 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.78987 131.78987 -6.033963 -6.033963 266.62954 266.62954 5306830.1 5306830.1 27.824184 27.824184 20000 136.74882 136.74882 -4.786388 -4.786388 273.80946 273.80946 6248758 6248758 24.143309 24.143309 Loop time of 1.68221 on 1 procs for 1000 steps with 4000 atoms Performance: 51.361 ns/day, 0.467 hours/ns, 594.456 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1819 | 1.1819 | 1.1819 | 0.0 | 70.26 Neigh | 0.080228 | 0.080228 | 0.080228 | 0.0 | 4.77 Comm | 0.034281 | 0.034281 | 0.034281 | 0.0 | 2.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35215 | 0.35215 | 0.35215 | 0.0 | 20.93 Other | | 0.03364 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1537 ave 1537 max 1537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12692 ave 12692 max 12692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12692 Ave neighs/atom = 3.173 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.933077232781, Press = 108.3193510598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.623 | 5.623 | 5.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 136.74882 136.74882 -4.786388 -4.786388 273.80946 273.80946 6248758 6248758 24.143309 24.143309 21000 136.58006 136.58006 -4.5345657 -4.5345657 272.99581 272.99581 7356060.4 7356060.4 20.08714 20.08714 Loop time of 1.77667 on 1 procs for 1000 steps with 4000 atoms Performance: 48.630 ns/day, 0.494 hours/ns, 562.852 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 69.77 Neigh | 0.12837 | 0.12837 | 0.12837 | 0.0 | 7.23 Comm | 0.033922 | 0.033922 | 0.033922 | 0.0 | 1.91 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.36153 | 0.36153 | 0.36153 | 0.0 | 20.35 Other | | 0.01316 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1470 ave 1470 max 1470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10720 ave 10720 max 10720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10720 Ave neighs/atom = 2.68 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.942171802533, Press = 102.959083321818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.707 | 5.707 | 5.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 136.58006 136.58006 -4.5345657 -4.5345657 272.99581 272.99581 7356060.4 7356060.4 20.08714 20.08714 22000 137.48402 137.48402 -3.7486636 -3.7486636 273.2242 273.2242 8650565.5 8650565.5 17.316549 17.316549 Loop time of 1.80318 on 1 procs for 1000 steps with 4000 atoms Performance: 47.915 ns/day, 0.501 hours/ns, 554.575 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 70.06 Neigh | 0.039057 | 0.039057 | 0.039057 | 0.0 | 2.17 Comm | 0.053375 | 0.053375 | 0.053375 | 0.0 | 2.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43396 | 0.43396 | 0.43396 | 0.0 | 24.07 Other | | 0.01342 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1392 ave 1392 max 1392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8906 ave 8906 max 8906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8906 Ave neighs/atom = 2.2265 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.903161330336, Press = 98.0284287389107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.707 | 5.707 | 5.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 137.48402 137.48402 -3.7486636 -3.7486636 273.2242 273.2242 8650565.5 8650565.5 17.316549 17.316549 23000 140.03176 140.03176 -2.9755041 -2.9755041 276.65725 276.65725 10169880 10169880 15.005744 15.005744 Loop time of 1.58923 on 1 procs for 1000 steps with 4000 atoms Performance: 54.366 ns/day, 0.441 hours/ns, 629.235 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0483 | 1.0483 | 1.0483 | 0.0 | 65.96 Neigh | 0.098731 | 0.098731 | 0.098731 | 0.0 | 6.21 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 0.82 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41565 | 0.41565 | 0.41565 | 0.0 | 26.15 Other | | 0.01344 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7734 ave 7734 max 7734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7734 Ave neighs/atom = 1.9335 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.902442262832, Press = 93.4900471529192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.756 | 5.756 | 5.756 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 140.03176 140.03176 -2.9755041 -2.9755041 276.65725 276.65725 10169880 10169880 15.005744 15.005744 24000 139.94062 139.94062 -2.5429796 -2.5429796 275.64418 275.64418 11954400 11954400 12.779603 12.779603 Loop time of 1.34462 on 1 procs for 1000 steps with 4000 atoms Performance: 64.256 ns/day, 0.374 hours/ns, 743.703 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81719 | 0.81719 | 0.81719 | 0.0 | 60.77 Neigh | 0.11764 | 0.11764 | 0.11764 | 0.0 | 8.75 Comm | 0.052711 | 0.052711 | 0.052711 | 0.0 | 3.92 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.34353 | 0.34353 | 0.34353 | 0.0 | 25.55 Other | | 0.01352 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1249 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6502 ave 6502 max 6502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6502 Ave neighs/atom = 1.6255 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923510018347, Press = 89.3043839238847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 139.94062 139.94062 -2.5429796 -2.5429796 275.64418 275.64418 11954400 11954400 12.779603 12.779603 25000 139.24452 139.24452 -2.2465726 -2.2465726 273.72411 273.72411 14054691 14054691 10.68513 10.68513 Loop time of 1.33033 on 1 procs for 1000 steps with 4000 atoms Performance: 64.946 ns/day, 0.370 hours/ns, 751.695 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85379 | 0.85379 | 0.85379 | 0.0 | 64.18 Neigh | 0.07701 | 0.07701 | 0.07701 | 0.0 | 5.79 Comm | 0.012004 | 0.012004 | 0.012004 | 0.0 | 0.90 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35444 | 0.35444 | 0.35444 | 0.0 | 26.64 Other | | 0.03306 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1155 ave 1155 max 1155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5464 Ave neighs/atom = 1.366 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.923434853931, Press = 85.4379473071482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.866 | 5.866 | 5.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 139.24452 139.24452 -2.2465726 -2.2465726 273.72411 273.72411 14054691 14054691 10.68513 10.68513 26000 137.7317 137.7317 -2.0329918 -2.0329918 270.38427 270.38427 16517603 16517603 9.0673112 9.0673112 Loop time of 1.4252 on 1 procs for 1000 steps with 4000 atoms Performance: 60.623 ns/day, 0.396 hours/ns, 701.656 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78984 | 0.78984 | 0.78984 | 0.0 | 55.42 Neigh | 0.178 | 0.178 | 0.178 | 0.0 | 12.49 Comm | 0.01153 | 0.01153 | 0.01153 | 0.0 | 0.81 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43272 | 0.43272 | 0.43272 | 0.0 | 30.36 Other | | 0.01309 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1087 ave 1087 max 1087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4686 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4686 Ave neighs/atom = 1.1715 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.944258664359, Press = 81.8561307507365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.96 | 5.96 | 5.96 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 137.7317 137.7317 -2.0329918 -2.0329918 270.38427 270.38427 16517603 16517603 9.0673112 9.0673112 27000 139.00594 139.00594 -1.4769029 -1.4769029 271.77358 271.77358 19406037 19406037 7.7966799 7.7966799 Loop time of 1.31994 on 1 procs for 1000 steps with 4000 atoms Performance: 65.458 ns/day, 0.367 hours/ns, 757.611 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85036 | 0.85036 | 0.85036 | 0.0 | 64.42 Neigh | 0.12127 | 0.12127 | 0.12127 | 0.0 | 9.19 Comm | 0.011112 | 0.011112 | 0.011112 | 0.0 | 0.84 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32435 | 0.32435 | 0.32435 | 0.0 | 24.57 Other | | 0.01282 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 995 ave 995 max 995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3976 Ave neighs/atom = 0.994 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.952161237527, Press = 78.5326319060607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.066 | 6.066 | 6.066 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 139.00594 139.00594 -1.4769029 -1.4769029 271.77358 271.77358 19406037 19406037 7.7966799 7.7966799 28000 140.94883 140.94883 -1.2193454 -1.2193454 275.03397 275.03397 22788229 22788229 6.6846543 6.6846543 Loop time of 1.05655 on 1 procs for 1000 steps with 4000 atoms Performance: 81.776 ns/day, 0.293 hours/ns, 946.479 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56377 | 0.56377 | 0.56377 | 0.0 | 53.36 Neigh | 0.10147 | 0.10147 | 0.10147 | 0.0 | 9.60 Comm | 0.010611 | 0.010611 | 0.010611 | 0.0 | 1.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36811 | 0.36811 | 0.36811 | 0.0 | 34.84 Other | | 0.01255 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3306 Ave neighs/atom = 0.8265 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.933183112123, Press = 75.4421886899042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.184 | 6.184 | 6.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 140.94883 140.94883 -1.2193454 -1.2193454 275.03397 275.03397 22788229 22788229 6.6846543 6.6846543 29000 142.17903 142.17903 -1.2340874 -1.2340874 277.44241 277.44241 26752178 26752178 5.707021 5.707021 Loop time of 1.24355 on 1 procs for 1000 steps with 4000 atoms Performance: 69.479 ns/day, 0.345 hours/ns, 804.151 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72122 | 0.72122 | 0.72122 | 0.0 | 58.00 Neigh | 0.095886 | 0.095886 | 0.095886 | 0.0 | 7.71 Comm | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.88 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38343 | 0.38343 | 0.38343 | 0.0 | 30.83 Other | | 0.03206 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2858 ave 2858 max 2858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2858 Ave neighs/atom = 0.7145 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.915768366794, Press = 72.5644870339523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.269 | 6.269 | 6.269 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 142.17903 142.17903 -1.2340874 -1.2340874 277.44241 277.44241 26752178 26752178 5.707021 5.707021 30000 140.53082 140.53082 -1.0727267 -1.0727267 273.94167 273.94167 31413440 31413440 4.8145684 4.8145684 Loop time of 1.02352 on 1 procs for 1000 steps with 4000 atoms Performance: 84.415 ns/day, 0.284 hours/ns, 977.020 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5754 | 0.5754 | 0.5754 | 0.0 | 56.22 Neigh | 0.085289 | 0.085289 | 0.085289 | 0.0 | 8.33 Comm | 0.010195 | 0.010195 | 0.010195 | 0.0 | 1.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3203 | 0.3203 | 0.3203 | 0.0 | 31.29 Other | | 0.03231 | | | 3.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 879 ave 879 max 879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2432 ave 2432 max 2432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2432 Ave neighs/atom = 0.608 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.922617803268, Press = 69.8811676892072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.456 | 6.456 | 6.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 140.53082 140.53082 -1.0727267 -1.0727267 273.94167 273.94167 31413440 31413440 4.8145684 4.8145684 31000 139.26658 139.26658 -0.92639345 -0.92639345 271.21281 271.21281 36853488 36853488 4.0330062 4.0330062 Loop time of 1.14734 on 1 procs for 1000 steps with 4000 atoms Performance: 75.305 ns/day, 0.319 hours/ns, 871.581 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68182 | 0.68182 | 0.68182 | 0.0 | 59.43 Neigh | 0.18894 | 0.18894 | 0.18894 | 0.0 | 16.47 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 0.89 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23383 | 0.23383 | 0.23383 | 0.0 | 20.38 Other | | 0.03249 | | | 2.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2120 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2120 Ave neighs/atom = 0.53 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903650005953, Press = 67.3731371091171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.613 | 6.613 | 6.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 139.26658 139.26658 -0.92639345 -0.92639345 271.21281 271.21281 36853488 36853488 4.0330062 4.0330062 32000 139.10702 139.10702 -0.79500519 -0.79500519 270.64995 270.64995 43230458 43230458 3.4454507 3.4454507 Loop time of 1.03315 on 1 procs for 1000 steps with 4000 atoms Performance: 83.628 ns/day, 0.287 hours/ns, 967.916 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53626 | 0.53626 | 0.53626 | 0.0 | 51.91 Neigh | 0.09585 | 0.09585 | 0.09585 | 0.0 | 9.28 Comm | 0.059439 | 0.059439 | 0.059439 | 0.0 | 5.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33009 | 0.33009 | 0.33009 | 0.0 | 31.95 Other | | 0.01147 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1816 Ave neighs/atom = 0.454 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.919901685493, Press = 65.0264404383975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.783 | 6.783 | 6.783 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 139.10702 139.10702 -0.79500519 -0.79500519 270.64995 270.64995 43230458 43230458 3.4454507 3.4454507 33000 139.87721 139.87721 -0.73415258 -0.73415258 272.02221 272.02221 50688449 50688449 2.9674725 2.9674725 Loop time of 1.03205 on 1 procs for 1000 steps with 4000 atoms Performance: 83.717 ns/day, 0.287 hours/ns, 968.949 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54757 | 0.54757 | 0.54757 | 0.0 | 53.06 Neigh | 0.14143 | 0.14143 | 0.14143 | 0.0 | 13.70 Comm | 0.049384 | 0.049384 | 0.049384 | 0.0 | 4.79 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2419 | 0.2419 | 0.2419 | 0.0 | 23.44 Other | | 0.05172 | | | 5.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 761 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1534 ave 1534 max 1534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1534 Ave neighs/atom = 0.3835 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92769364319, Press = 62.8269424378608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.034 | 7.034 | 7.034 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 139.87721 139.87721 -0.73415258 -0.73415258 272.02221 272.02221 50688449 50688449 2.9674725 2.9674725 34000 141.59396 141.59396 -0.53350581 -0.53350581 274.95522 274.95522 59404590 59404590 2.559941 2.559941 Loop time of 1.03212 on 1 procs for 1000 steps with 4000 atoms Performance: 83.711 ns/day, 0.287 hours/ns, 968.881 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55234 | 0.55234 | 0.55234 | 0.0 | 53.51 Neigh | 0.14021 | 0.14021 | 0.14021 | 0.0 | 13.58 Comm | 0.0097277 | 0.0097277 | 0.0097277 | 0.0 | 0.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27717 | 0.27717 | 0.27717 | 0.0 | 26.85 Other | | 0.05264 | | | 5.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 703 ave 703 max 703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280 Ave neighs/atom = 0.32 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903575928565, Press = 60.7620193996798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.313 | 7.313 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 141.59396 141.59396 -0.53350581 -0.53350581 274.95522 274.95522 59404590 59404590 2.559941 2.559941 35000 142.77883 142.77883 -0.40808368 -0.40808368 277.0048 277.0048 69620070 69620070 2.1929027 2.1929027 Loop time of 1.0296 on 1 procs for 1000 steps with 4000 atoms Performance: 83.916 ns/day, 0.286 hours/ns, 971.246 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53308 | 0.53308 | 0.53308 | 0.0 | 51.78 Neigh | 0.12193 | 0.12193 | 0.12193 | 0.0 | 11.84 Comm | 0.029175 | 0.029175 | 0.029175 | 0.0 | 2.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29346 | 0.29346 | 0.29346 | 0.0 | 28.50 Other | | 0.05192 | | | 5.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1106 ave 1106 max 1106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1106 Ave neighs/atom = 0.2765 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.920321298599, Press = 58.8212302035037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.621 | 7.621 | 7.621 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 142.77883 142.77883 -0.40808368 -0.40808368 277.0048 277.0048 69620070 69620070 2.1929027 2.1929027 36000 136.16134 136.16134 -0.49685128 -0.49685128 264.37454 264.37454 81516012 81516012 1.7854754 1.7854754 Loop time of 1.16786 on 1 procs for 1000 steps with 4000 atoms Performance: 73.981 ns/day, 0.324 hours/ns, 856.264 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58598 | 0.58598 | 0.58598 | 0.0 | 50.17 Neigh | 0.14891 | 0.14891 | 0.14891 | 0.0 | 12.75 Comm | 0.048871 | 0.048871 | 0.048871 | 0.0 | 4.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37232 | 0.37232 | 0.37232 | 0.0 | 31.88 Other | | 0.01175 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952 ave 952 max 952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952 Ave neighs/atom = 0.238 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.879519064494, Press = 56.9937957885761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.959 | 7.959 | 7.959 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 136.16134 136.16134 -0.49685128 -0.49685128 264.37454 264.37454 81516012 81516012 1.7854754 1.7854754 37000 139.05651 139.05651 -0.35647734 -0.35647734 269.70389 269.70389 95409407 95409407 1.5556861 1.5556861 Loop time of 1.14424 on 1 procs for 1000 steps with 4000 atoms Performance: 75.508 ns/day, 0.318 hours/ns, 873.940 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43468 | 0.43468 | 0.43468 | 0.0 | 37.99 Neigh | 0.23834 | 0.23834 | 0.23834 | 0.0 | 20.83 Comm | 0.028579 | 0.028579 | 0.028579 | 0.0 | 2.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4312 | 0.4312 | 0.4312 | 0.0 | 37.68 Other | | 0.01141 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 558 ave 558 max 558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770 Ave neighs/atom = 0.1925 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.840744649261, Press = 55.2712000366105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.428 | 8.428 | 8.428 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 139.05651 139.05651 -0.35647734 -0.35647734 269.70389 269.70389 95409407 95409407 1.5556861 1.5556861 38000 140.913 140.913 -0.28139856 -0.28139856 273.15014 273.15014 1.1169236e+08 1.1169236e+08 1.3493557 1.3493557 Loop time of 1.04474 on 1 procs for 1000 steps with 4000 atoms Performance: 82.700 ns/day, 0.290 hours/ns, 957.179 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42969 | 0.42969 | 0.42969 | 0.0 | 41.13 Neigh | 0.24234 | 0.24234 | 0.24234 | 0.0 | 23.20 Comm | 0.0081265 | 0.0081265 | 0.0081265 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35326 | 0.35326 | 0.35326 | 0.0 | 33.81 Other | | 0.0113 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690 Ave neighs/atom = 0.1725 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.840522405531, Press = 53.6454043656216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.841 | 8.841 | 8.841 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.913 140.913 -0.28139856 -0.28139856 273.15014 273.15014 1.1169236e+08 1.1169236e+08 1.3493557 1.3493557 39000 141.03428 141.03428 -0.33912828 -0.33912828 273.49645 273.49645 1.3076974e+08 1.3076974e+08 1.1565339 1.1565339 Loop time of 0.954822 on 1 procs for 1000 steps with 4000 atoms Performance: 90.488 ns/day, 0.265 hours/ns, 1047.316 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39188 | 0.39188 | 0.39188 | 0.0 | 41.04 Neigh | 0.17015 | 0.17015 | 0.17015 | 0.0 | 17.82 Comm | 0.0080824 | 0.0080824 | 0.0080824 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35327 | 0.35327 | 0.35327 | 0.0 | 37.00 Other | | 0.0314 | | | 3.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 499 ave 499 max 499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618 Ave neighs/atom = 0.1545 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.848807594668, Press = 52.1088369035776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.408 | 9.408 | 9.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 141.03428 141.03428 -0.33912828 -0.33912828 273.49645 273.49645 1.3076974e+08 1.3076974e+08 1.1565339 1.1565339 40000 143.46973 143.46973 -0.3135158 -0.3135158 278.15843 278.15843 1.5306281e+08 1.5306281e+08 0.99941403 0.99941403 Loop time of 1.29828 on 1 procs for 1000 steps with 4000 atoms Performance: 66.550 ns/day, 0.361 hours/ns, 770.250 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60826 | 0.60826 | 0.60826 | 0.0 | 46.85 Neigh | 0.23635 | 0.23635 | 0.23635 | 0.0 | 18.21 Comm | 0.048322 | 0.048322 | 0.048322 | 0.0 | 3.72 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37409 | 0.37409 | 0.37409 | 0.0 | 28.81 Other | | 0.03123 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 483 ave 483 max 483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540 Ave neighs/atom = 0.135 Neighbor list builds = 48 Dangerous builds = 0 if "${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 153062813.658647 A^3 has become larger than 148217331.689156 A^3. Aborting calculation. Total wall time: 0:02:26