# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.235186479985714*${_u_distance} variable latticeconst_converted equal 5.235186479985714*1 lattice fcc ${latticeconst_converted} lattice fcc 5.23518647998571 Lattice spacing in x,y,z = 5.23519 5.23519 5.23519 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.3519 52.3519 52.3519) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0205121 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084) 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 143481.684999044 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 143481.684999044/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 143481.684999044/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 143481.684999044/(1*1*${_u_distance}) variable V0_metal equal 143481.684999044/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 143481.684999044*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 143481.684999044 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 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 -169.04857 -169.04857 -341.25757 -341.25757 333.15 333.15 143481.68 143481.68 1281.9718 1281.9718 1000 -11.456611 -11.456611 -171.05805 -171.05805 308.7598 308.7598 200981.89 200981.89 2266.0938 2266.0938 Loop time of 27.8239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.105 ns/day, 7.729 hours/ns, 35.940 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 | 26.628 | 26.628 | 26.628 | 0.0 | 95.70 Neigh | 0.55598 | 0.55598 | 0.55598 | 0.0 | 2.00 Comm | 0.14347 | 0.14347 | 0.14347 | 0.0 | 0.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.45789 | 0.45789 | 0.45789 | 0.0 | 1.65 Other | | 0.03882 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5785 ave 5785 max 5785 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: 344812 ave 344812 max 344812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344812 Ave neighs/atom = 86.203 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11.456611 -11.456611 -171.05805 -171.05805 308.7598 308.7598 200981.89 200981.89 2266.0938 2266.0938 2000 44.294128 44.294128 -127.71725 -127.71725 332.76767 332.76767 268507.97 268507.97 1092.6587 1092.6587 Loop time of 19.7402 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.658 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.827 | 18.827 | 18.827 | 0.0 | 95.37 Neigh | 0.43898 | 0.43898 | 0.43898 | 0.0 | 2.22 Comm | 0.14058 | 0.14058 | 0.14058 | 0.0 | 0.71 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31578 | 0.31578 | 0.31578 | 0.0 | 1.60 Other | | 0.01819 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5157 ave 5157 max 5157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258212 ave 258212 max 258212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258212 Ave neighs/atom = 64.553 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 44.294128 44.294128 -127.71725 -127.71725 332.76767 332.76767 268507.97 268507.97 1092.6587 1092.6587 3000 69.614908 69.614908 -101.88569 -101.88569 331.77953 331.77953 335734.39 335734.39 694.49461 694.49461 Loop time of 15.7938 on 1 procs for 1000 steps with 4000 atoms Performance: 5.470 ns/day, 4.387 hours/ns, 63.316 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 95.62 Neigh | 0.32325 | 0.32325 | 0.32325 | 0.0 | 2.05 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.74 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23394 | 0.23394 | 0.23394 | 0.0 | 1.48 Other | | 0.0179 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206378 ave 206378 max 206378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206378 Ave neighs/atom = 51.5945 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 69.614908 69.614908 -101.88569 -101.88569 331.77953 331.77953 335734.39 335734.39 694.49461 694.49461 4000 87.987687 87.987687 -84.070499 -84.070499 332.85823 332.85823 409662 409662 502.98104 502.98104 Loop time of 13.2331 on 1 procs for 1000 steps with 4000 atoms Performance: 6.529 ns/day, 3.676 hours/ns, 75.568 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.503 | 12.503 | 12.503 | 0.0 | 94.49 Neigh | 0.24454 | 0.24454 | 0.24454 | 0.0 | 1.85 Comm | 0.073286 | 0.073286 | 0.073286 | 0.0 | 0.55 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37429 | 0.37429 | 0.37429 | 0.0 | 2.83 Other | | 0.03757 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168712 ave 168712 max 168712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168712 Ave neighs/atom = 42.178 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 87.987687 87.987687 -84.070499 -84.070499 332.85823 332.85823 409662 409662 502.98104 502.98104 5000 101.75336 101.75336 -70.629444 -70.629444 333.48622 333.48622 492980.75 492980.75 379.23106 379.23106 Loop time of 11.58 on 1 procs for 1000 steps with 4000 atoms Performance: 7.461 ns/day, 3.217 hours/ns, 86.355 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 92.15 Neigh | 0.40405 | 0.40405 | 0.40405 | 0.0 | 3.49 Comm | 0.033191 | 0.033191 | 0.033191 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41462 | 0.41462 | 0.41462 | 0.0 | 3.58 Other | | 0.05734 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008 ave 4008 max 4008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140306 ave 140306 max 140306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140306 Ave neighs/atom = 35.0765 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.889674985844, Press = 395.877812992558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 101.75336 101.75336 -70.629444 -70.629444 333.48622 333.48622 492980.75 492980.75 379.23106 379.23106 6000 113.91262 113.91262 -57.774425 -57.774425 332.14023 332.14023 589134.62 589134.62 333.18791 333.18791 Loop time of 9.48285 on 1 procs for 1000 steps with 4000 atoms Performance: 9.111 ns/day, 2.634 hours/ns, 105.454 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6845 | 8.6845 | 8.6845 | 0.0 | 91.58 Neigh | 0.31552 | 0.31552 | 0.31552 | 0.0 | 3.33 Comm | 0.069688 | 0.069688 | 0.069688 | 0.0 | 0.73 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37637 | 0.37637 | 0.37637 | 0.0 | 3.97 Other | | 0.03677 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118052 ave 118052 max 118052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118052 Ave neighs/atom = 29.513 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887934889023, Press = 358.50524431296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 113.91262 113.91262 -57.774425 -57.774425 332.14023 332.14023 589134.62 589134.62 333.18791 333.18791 7000 124.67969 124.67969 -48.943069 -48.943069 335.88499 335.88499 702210.31 702210.31 266.17713 266.17713 Loop time of 7.8953 on 1 procs for 1000 steps with 4000 atoms Performance: 10.943 ns/day, 2.193 hours/ns, 126.658 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1171 | 7.1171 | 7.1171 | 0.0 | 90.14 Neigh | 0.24518 | 0.24518 | 0.24518 | 0.0 | 3.11 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 1.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36828 | 0.36828 | 0.36828 | 0.0 | 4.66 Other | | 0.05678 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3509 ave 3509 max 3509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99408 ave 99408 max 99408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99408 Ave neighs/atom = 24.852 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.200206533391, Press = 326.481104296423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 124.67969 124.67969 -48.943069 -48.943069 335.88499 335.88499 702210.31 702210.31 266.17713 266.17713 8000 131.16347 131.16347 -41.145687 -41.145687 333.34375 333.34375 834831.74 834831.74 224.49816 224.49816 Loop time of 6.8046 on 1 procs for 1000 steps with 4000 atoms Performance: 12.697 ns/day, 1.890 hours/ns, 146.959 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1287 | 6.1287 | 6.1287 | 0.0 | 90.07 Neigh | 0.22556 | 0.22556 | 0.22556 | 0.0 | 3.31 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3674 | 0.3674 | 0.3674 | 0.0 | 5.40 Other | | 0.05677 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3244 ave 3244 max 3244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83234 ave 83234 max 83234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83234 Ave neighs/atom = 20.8085 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.111484360882, Press = 299.202951263221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 131.16347 131.16347 -41.145687 -41.145687 333.34375 333.34375 834831.74 834831.74 224.49816 224.49816 9000 137.52221 137.52221 -34.97586 -34.97586 333.70922 333.70922 991308.21 991308.21 186.04829 186.04829 Loop time of 6.68963 on 1 procs for 1000 steps with 4000 atoms Performance: 12.916 ns/day, 1.858 hours/ns, 149.485 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0091 | 6.0091 | 6.0091 | 0.0 | 89.83 Neigh | 0.27018 | 0.27018 | 0.27018 | 0.0 | 4.04 Comm | 0.075206 | 0.075206 | 0.075206 | 0.0 | 1.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31885 | 0.31885 | 0.31885 | 0.0 | 4.77 Other | | 0.01625 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3048 ave 3048 max 3048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70476 ave 70476 max 70476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70476 Ave neighs/atom = 17.619 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.122777195225, Press = 275.80826912306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 137.52221 137.52221 -34.97586 -34.97586 333.70922 333.70922 991308.21 991308.21 186.04829 186.04829 10000 142.61801 142.61801 -29.493687 -29.493687 332.96175 332.96175 1172762.8 1172762.8 154.70511 154.70511 Loop time of 5.64742 on 1 procs for 1000 steps with 4000 atoms Performance: 15.299 ns/day, 1.569 hours/ns, 177.072 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9763 | 4.9763 | 4.9763 | 0.0 | 88.12 Neigh | 0.16834 | 0.16834 | 0.16834 | 0.0 | 2.98 Comm | 0.063329 | 0.063329 | 0.063329 | 0.0 | 1.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4241 | 0.4241 | 0.4241 | 0.0 | 7.51 Other | | 0.01535 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2878 ave 2878 max 2878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 14.9085 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.134721826024, Press = 254.454596689843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 142.61801 142.61801 -29.493687 -29.493687 332.96175 332.96175 1172762.8 1172762.8 154.70511 154.70511 11000 144.69464 144.69464 -26.451886 -26.451886 331.09457 331.09457 1385248.7 1385248.7 126.6511 126.6511 Loop time of 5.18375 on 1 procs for 1000 steps with 4000 atoms Performance: 16.667 ns/day, 1.440 hours/ns, 192.911 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4753 | 4.4753 | 4.4753 | 0.0 | 86.33 Neigh | 0.18272 | 0.18272 | 0.18272 | 0.0 | 3.52 Comm | 0.02271 | 0.02271 | 0.02271 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44707 | 0.44707 | 0.44707 | 0.0 | 8.62 Other | | 0.05591 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51434 ave 51434 max 51434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51434 Ave neighs/atom = 12.8585 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.039758431328, Press = 235.64676055673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 144.69464 144.69464 -26.451886 -26.451886 331.09457 331.09457 1385248.7 1385248.7 126.6511 126.6511 12000 151.02601 151.02601 -21.820476 -21.820476 334.38325 334.38325 1635923.4 1635923.4 110.82831 110.82831 Loop time of 4.41432 on 1 procs for 1000 steps with 4000 atoms Performance: 19.573 ns/day, 1.226 hours/ns, 226.535 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7647 | 3.7647 | 3.7647 | 0.0 | 85.28 Neigh | 0.17035 | 0.17035 | 0.17035 | 0.0 | 3.86 Comm | 0.097465 | 0.097465 | 0.097465 | 0.0 | 2.21 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32649 | 0.32649 | 0.32649 | 0.0 | 7.40 Other | | 0.05528 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2495 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43938 ave 43938 max 43938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43938 Ave neighs/atom = 10.9845 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.853448125421, Press = 219.211369644806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 151.02601 151.02601 -21.820476 -21.820476 334.38325 334.38325 1635923.4 1635923.4 110.82831 110.82831 13000 154.33879 154.33879 -19.303914 -19.303914 335.92359 335.92359 1932793.7 1932793.7 94.514192 94.514192 Loop time of 3.93364 on 1 procs for 1000 steps with 4000 atoms Performance: 21.964 ns/day, 1.093 hours/ns, 254.217 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3309 | 3.3309 | 3.3309 | 0.0 | 84.68 Neigh | 0.19759 | 0.19759 | 0.19759 | 0.0 | 5.02 Comm | 0.060335 | 0.060335 | 0.060335 | 0.0 | 1.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32964 | 0.32964 | 0.32964 | 0.0 | 8.38 Other | | 0.01515 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2353 ave 2353 max 2353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37344 ave 37344 max 37344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37344 Ave neighs/atom = 9.336 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.896405879508, Press = 204.714575718222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 154.33879 154.33879 -19.303914 -19.303914 335.92359 335.92359 1932793.7 1932793.7 94.514192 94.514192 14000 157.01903 157.01903 -15.999143 -15.999143 334.71539 334.71539 2283254.6 2283254.6 79.331066 79.331066 Loop time of 3.81225 on 1 procs for 1000 steps with 4000 atoms Performance: 22.664 ns/day, 1.059 hours/ns, 262.312 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.206 | 3.206 | 3.206 | 0.0 | 84.10 Neigh | 0.14455 | 0.14455 | 0.14455 | 0.0 | 3.79 Comm | 0.078571 | 0.078571 | 0.078571 | 0.0 | 2.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3679 | 0.3679 | 0.3679 | 0.0 | 9.65 Other | | 0.01519 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31778 ave 31778 max 31778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31778 Ave neighs/atom = 7.9445 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.872995373865, Press = 191.748509302935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 157.01903 157.01903 -15.999143 -15.999143 334.71539 334.71539 2283254.6 2283254.6 79.331066 79.331066 15000 160.22687 160.22687 -13.84628 -13.84628 336.75631 336.75631 2691657.9 2691657.9 66.92309 66.92309 Loop time of 2.95586 on 1 procs for 1000 steps with 4000 atoms Performance: 29.230 ns/day, 0.821 hours/ns, 338.311 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4062 | 2.4062 | 2.4062 | 0.0 | 81.40 Neigh | 0.12368 | 0.12368 | 0.12368 | 0.0 | 4.18 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37337 | 0.37337 | 0.37337 | 0.0 | 12.63 Other | | 0.03438 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2087 ave 2087 max 2087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26686 ave 26686 max 26686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26686 Ave neighs/atom = 6.6715 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.863424303289, Press = 179.927227659156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 160.22687 160.22687 -13.84628 -13.84628 336.75631 336.75631 2691657.9 2691657.9 66.92309 66.92309 16000 160.79517 160.79517 -11.641555 -11.641555 333.59054 333.59054 3176368 3176368 58.311952 58.311952 Loop time of 2.97206 on 1 procs for 1000 steps with 4000 atoms Performance: 29.071 ns/day, 0.826 hours/ns, 336.467 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3036 | 2.3036 | 2.3036 | 0.0 | 77.51 Neigh | 0.12053 | 0.12053 | 0.12053 | 0.0 | 4.06 Comm | 0.018007 | 0.018007 | 0.018007 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.47548 | 0.47548 | 0.47548 | 0.0 | 16.00 Other | | 0.05446 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1968 ave 1968 max 1968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22736 ave 22736 max 22736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22736 Ave neighs/atom = 5.684 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.896352815821, Press = 169.335358345361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 160.79517 160.79517 -11.641555 -11.641555 333.59054 333.59054 3176368 3176368 58.311952 58.311952 17000 161.34994 161.34994 -9.8973125 -9.8973125 331.28941 331.28941 3744178.8 3744178.8 48.018727 48.018727 Loop time of 3.07183 on 1 procs for 1000 steps with 4000 atoms Performance: 28.127 ns/day, 0.853 hours/ns, 325.539 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4974 | 2.4974 | 2.4974 | 0.0 | 81.30 Neigh | 0.1102 | 0.1102 | 0.1102 | 0.0 | 3.59 Comm | 0.076639 | 0.076639 | 0.076639 | 0.0 | 2.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33335 | 0.33335 | 0.33335 | 0.0 | 10.85 Other | | 0.05419 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1871 ave 1871 max 1871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19116 ave 19116 max 19116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19116 Ave neighs/atom = 4.779 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.903430062885, Press = 159.691810162914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 161.34994 161.34994 -9.8973125 -9.8973125 331.28941 331.28941 3744178.8 3744178.8 48.018727 48.018727 18000 162.61445 162.61445 -8.8605766 -8.8605766 331.73007 331.73007 4413668 4413668 40.938025 40.938025 Loop time of 2.52831 on 1 procs for 1000 steps with 4000 atoms Performance: 34.173 ns/day, 0.702 hours/ns, 395.521 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.025 | 2.025 | 2.025 | 0.0 | 80.09 Neigh | 0.12524 | 0.12524 | 0.12524 | 0.0 | 4.95 Comm | 0.075932 | 0.075932 | 0.075932 | 0.0 | 3.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28802 | 0.28802 | 0.28802 | 0.0 | 11.39 Other | | 0.0141 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1718 ave 1718 max 1718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16024 ave 16024 max 16024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16024 Ave neighs/atom = 4.006 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.920369184753, Press = 150.923335077338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 162.61445 162.61445 -8.8605766 -8.8605766 331.73007 331.73007 4413668 4413668 40.938025 40.938025 19000 166.52244 166.52244 -7.2995893 -7.2995893 336.27051 336.27051 5196660 5196660 34.947843 34.947843 Loop time of 2.19715 on 1 procs for 1000 steps with 4000 atoms Performance: 39.324 ns/day, 0.610 hours/ns, 455.135 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6317 | 1.6317 | 1.6317 | 0.0 | 74.27 Neigh | 0.13189 | 0.13189 | 0.13189 | 0.0 | 6.00 Comm | 0.05481 | 0.05481 | 0.05481 | 0.0 | 2.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36478 | 0.36478 | 0.36478 | 0.0 | 16.60 Other | | 0.01392 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1583 ave 1583 max 1583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13752 ave 13752 max 13752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13752 Ave neighs/atom = 3.438 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.979916714043, Press = 142.907064857194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 166.52244 166.52244 -7.2995893 -7.2995893 336.27051 336.27051 5196660 5196660 34.947843 34.947843 20000 168.64031 168.64031 -6.585722 -6.585722 338.98664 338.98664 6119108.7 6119108.7 30.17517 30.17517 Loop time of 2.06319 on 1 procs for 1000 steps with 4000 atoms Performance: 41.877 ns/day, 0.573 hours/ns, 484.687 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5738 | 1.5738 | 1.5738 | 0.0 | 76.28 Neigh | 0.11821 | 0.11821 | 0.11821 | 0.0 | 5.73 Comm | 0.054342 | 0.054342 | 0.054342 | 0.0 | 2.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30297 | 0.30297 | 0.30297 | 0.0 | 14.68 Other | | 0.0138 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1470 ave 1470 max 1470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11696 ave 11696 max 11696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11696 Ave neighs/atom = 2.924 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97907037109, Press = 135.581989744915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 168.64031 168.64031 -6.585722 -6.585722 338.98664 338.98664 6119108.7 6119108.7 30.17517 30.17517 21000 166.89282 166.89282 -5.0728865 -5.0728865 332.67932 332.67932 7202923.8 7202923.8 25.500868 25.500868 Loop time of 2.02412 on 1 procs for 1000 steps with 4000 atoms Performance: 42.685 ns/day, 0.562 hours/ns, 494.042 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 71.33 Neigh | 0.060811 | 0.060811 | 0.060811 | 0.0 | 3.00 Comm | 0.013822 | 0.013822 | 0.013822 | 0.0 | 0.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41171 | 0.41171 | 0.41171 | 0.0 | 20.34 Other | | 0.094 | | | 4.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9892 ave 9892 max 9892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9892 Ave neighs/atom = 2.473 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.925016552614, Press = 128.869705904443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 166.89282 166.89282 -5.0728865 -5.0728865 332.67932 332.67932 7202923.8 7202923.8 25.500868 25.500868 22000 167.97931 167.97931 -4.1219872 -4.1219872 332.94164 332.94164 8475421.7 8475421.7 21.741067 21.741067 Loop time of 2.04198 on 1 procs for 1000 steps with 4000 atoms Performance: 42.312 ns/day, 0.567 hours/ns, 489.721 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3688 | 1.3688 | 1.3688 | 0.0 | 67.04 Neigh | 0.14251 | 0.14251 | 0.14251 | 0.0 | 6.98 Comm | 0.0536 | 0.0536 | 0.0536 | 0.0 | 2.62 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41991 | 0.41991 | 0.41991 | 0.0 | 20.56 Other | | 0.05707 | | | 2.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8340 ave 8340 max 8340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8340 Ave neighs/atom = 2.085 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.941840634727, Press = 122.702306575906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 167.97931 167.97931 -4.1219872 -4.1219872 332.94164 332.94164 8475421.7 8475421.7 21.741067 21.741067 23000 169.41752 169.41752 -3.8700792 -3.8700792 335.23662 335.23662 9974045.1 9974045.1 18.359959 18.359959 Loop time of 1.69041 on 1 procs for 1000 steps with 4000 atoms Performance: 51.112 ns/day, 0.470 hours/ns, 591.574 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2634 | 1.2634 | 1.2634 | 0.0 | 74.74 Neigh | 0.058739 | 0.058739 | 0.058739 | 0.0 | 3.47 Comm | 0.012909 | 0.012909 | 0.012909 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33083 | 0.33083 | 0.33083 | 0.0 | 19.57 Other | | 0.02454 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1276 ave 1276 max 1276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6998 Ave neighs/atom = 1.7495 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.005882919728, Press = 117.026796881652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.776 | 5.776 | 5.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 169.41752 169.41752 -3.8700792 -3.8700792 335.23662 335.23662 9974045.1 9974045.1 18.359959 18.359959 24000 172.38271 172.38271 -3.0280037 -3.0280037 339.34391 339.34391 11724722 11724722 15.979506 15.979506 Loop time of 1.56134 on 1 procs for 1000 steps with 4000 atoms Performance: 55.337 ns/day, 0.434 hours/ns, 640.475 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 69.72 Neigh | 0.059968 | 0.059968 | 0.059968 | 0.0 | 3.84 Comm | 0.012446 | 0.012446 | 0.012446 | 0.0 | 0.80 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34655 | 0.34655 | 0.34655 | 0.0 | 22.20 Other | | 0.05372 | | | 3.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1197 ave 1197 max 1197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6062 Ave neighs/atom = 1.5155 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.989517260023, Press = 111.784302868441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.831 | 5.831 | 5.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 172.38271 172.38271 -3.0280037 -3.0280037 339.34391 339.34391 11724722 11724722 15.979506 15.979506 25000 165.48691 165.48691 -2.6968537 -2.6968537 325.3629 325.3629 13785409 13785409 13.034864 13.034864 Loop time of 1.46533 on 1 procs for 1000 steps with 4000 atoms Performance: 58.963 ns/day, 0.407 hours/ns, 682.438 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94032 | 0.94032 | 0.94032 | 0.0 | 64.17 Neigh | 0.11972 | 0.11972 | 0.11972 | 0.0 | 8.17 Comm | 0.011705 | 0.011705 | 0.011705 | 0.0 | 0.80 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 25.95 Other | | 0.01331 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1129 ave 1129 max 1129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5186 Ave neighs/atom = 1.2965 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.937025171985, Press = 106.940866633324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 165.48691 165.48691 -2.6968537 -2.6968537 325.3629 325.3629 13785409 13785409 13.034864 13.034864 26000 169.70373 169.70373 -2.373342 -2.373342 332.89476 332.89476 16186901 16186901 11.340343 11.340343 Loop time of 1.73638 on 1 procs for 1000 steps with 4000 atoms Performance: 49.759 ns/day, 0.482 hours/ns, 575.910 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1215 | 1.1215 | 1.1215 | 0.0 | 64.59 Neigh | 0.12283 | 0.12283 | 0.12283 | 0.0 | 7.07 Comm | 0.051854 | 0.051854 | 0.051854 | 0.0 | 2.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.399 | 0.399 | 0.399 | 0.0 | 22.98 Other | | 0.04121 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1078 ave 1078 max 1078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4384 Ave neighs/atom = 1.096 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884266340069, Press = 102.450747740678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 169.70373 169.70373 -2.373342 -2.373342 332.89476 332.89476 16186901 16186901 11.340343 11.340343 27000 170.10381 170.10381 -2.1420093 -2.1420093 333.22122 333.22122 19013390 19013390 9.5988982 9.5988982 Loop time of 1.70598 on 1 procs for 1000 steps with 4000 atoms Performance: 50.645 ns/day, 0.474 hours/ns, 586.175 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95586 | 0.95586 | 0.95586 | 0.0 | 56.03 Neigh | 0.19886 | 0.19886 | 0.19886 | 0.0 | 11.66 Comm | 0.070628 | 0.070628 | 0.070628 | 0.0 | 4.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45836 | 0.45836 | 0.45836 | 0.0 | 26.87 Other | | 0.02225 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3766 Ave neighs/atom = 0.9415 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883871523941, Press = 98.2878046718347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 170.10381 170.10381 -2.1420093 -2.1420093 333.22122 333.22122 19013390 19013390 9.5988982 9.5988982 28000 172.40695 172.40695 -1.7355676 -1.7355676 336.8905 336.8905 22327074 22327074 8.3035161 8.3035161 Loop time of 1.74513 on 1 procs for 1000 steps with 4000 atoms Performance: 49.509 ns/day, 0.485 hours/ns, 573.025 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98565 | 0.98565 | 0.98565 | 0.0 | 56.48 Neigh | 0.12404 | 0.12404 | 0.12404 | 0.0 | 7.11 Comm | 0.01065 | 0.01065 | 0.01065 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.59232 | 0.59232 | 0.59232 | 0.0 | 33.94 Other | | 0.03244 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 959 ave 959 max 959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3316 Ave neighs/atom = 0.829 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.904445043275, Press = 94.4182747360548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 172.40695 172.40695 -1.7355676 -1.7355676 336.8905 336.8905 22327074 22327074 8.3035161 8.3035161 29000 173.00551 173.00551 -1.5363789 -1.5363789 337.66312 337.66312 26198437 26198437 7.1064961 7.1064961 Loop time of 1.5247 on 1 procs for 1000 steps with 4000 atoms Performance: 56.667 ns/day, 0.424 hours/ns, 655.865 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92159 | 0.92159 | 0.92159 | 0.0 | 60.44 Neigh | 0.086974 | 0.086974 | 0.086974 | 0.0 | 5.70 Comm | 0.050513 | 0.050513 | 0.050513 | 0.0 | 3.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41316 | 0.41316 | 0.41316 | 0.0 | 27.10 Other | | 0.05244 | | | 3.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2844 ave 2844 max 2844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2844 Ave neighs/atom = 0.711 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.845361963779, Press = 90.8140286492916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.354 | 6.354 | 6.354 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 173.00551 173.00551 -1.5363789 -1.5363789 337.66312 337.66312 26198437 26198437 7.1064961 7.1064961 30000 172.42857 172.42857 -1.1077237 -1.1077237 335.71773 335.71773 30737973 30737973 6.0613769 6.0613769 Loop time of 1.45214 on 1 procs for 1000 steps with 4000 atoms Performance: 59.498 ns/day, 0.403 hours/ns, 688.637 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81645 | 0.81645 | 0.81645 | 0.0 | 56.22 Neigh | 0.15039 | 0.15039 | 0.15039 | 0.0 | 10.36 Comm | 0.010191 | 0.010191 | 0.010191 | 0.0 | 0.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43272 | 0.43272 | 0.43272 | 0.0 | 29.80 Other | | 0.04236 | | | 2.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2362 Ave neighs/atom = 0.5905 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.830518697934, Press = 87.4530776103413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 172.42857 172.42857 -1.1077237 -1.1077237 335.71773 335.71773 30737973 30737973 6.0613769 6.0613769 31000 167.21834 167.21834 -1.0700312 -1.0700312 325.56526 325.56526 36049525 36049525 4.9558253 4.9558253 Loop time of 1.40596 on 1 procs for 1000 steps with 4000 atoms Performance: 61.453 ns/day, 0.391 hours/ns, 711.258 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85692 | 0.85692 | 0.85692 | 0.0 | 60.95 Neigh | 0.16188 | 0.16188 | 0.16188 | 0.0 | 11.51 Comm | 0.030088 | 0.030088 | 0.030088 | 0.0 | 2.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3448 | 0.3448 | 0.3448 | 0.0 | 24.52 Other | | 0.01225 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 824 ave 824 max 824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2032 ave 2032 max 2032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2032 Ave neighs/atom = 0.508 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.806364741696, Press = 84.3129221511913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 167.21834 167.21834 -1.0700312 -1.0700312 325.56526 325.56526 36049525 36049525 4.9558253 4.9558253 32000 171.61127 171.61127 -1.0143797 -1.0143797 333.95603 333.95603 42247646 42247646 4.3606754 4.3606754 Loop time of 1.36245 on 1 procs for 1000 steps with 4000 atoms Performance: 63.415 ns/day, 0.378 hours/ns, 733.974 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75474 | 0.75474 | 0.75474 | 0.0 | 55.40 Neigh | 0.092253 | 0.092253 | 0.092253 | 0.0 | 6.77 Comm | 0.02961 | 0.02961 | 0.02961 | 0.0 | 2.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45391 | 0.45391 | 0.45391 | 0.0 | 33.32 Other | | 0.0319 | | | 2.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1716 ave 1716 max 1716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1716 Ave neighs/atom = 0.429 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.754403820772, Press = 81.3744684699025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.9 | 6.9 | 6.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 171.61127 171.61127 -1.0143797 -1.0143797 333.95603 333.95603 42247646 42247646 4.3606754 4.3606754 33000 171.75909 171.75909 -0.81946933 -0.81946933 333.86493 333.86493 49526369 49526369 3.7111477 3.7111477 Loop time of 1.41172 on 1 procs for 1000 steps with 4000 atoms Performance: 61.202 ns/day, 0.392 hours/ns, 708.355 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86392 | 0.86392 | 0.86392 | 0.0 | 61.20 Neigh | 0.11663 | 0.11663 | 0.11663 | 0.0 | 8.26 Comm | 0.02926 | 0.02926 | 0.02926 | 0.0 | 2.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39026 | 0.39026 | 0.39026 | 0.0 | 27.64 Other | | 0.01162 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1512 Ave neighs/atom = 0.378 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752902035332, Press = 78.6212241501644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.164 | 7.164 | 7.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 171.75909 171.75909 -0.81946933 -0.81946933 333.86493 333.86493 49526369 49526369 3.7111477 3.7111477 34000 173.72679 173.72679 -0.74505163 -0.74505163 337.52762 337.52762 58062673 58062673 3.20594 3.20594 Loop time of 1.34217 on 1 procs for 1000 steps with 4000 atoms Performance: 64.373 ns/day, 0.373 hours/ns, 745.060 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 58.72 Neigh | 0.13992 | 0.13992 | 0.13992 | 0.0 | 10.43 Comm | 0.0091779 | 0.0091779 | 0.0091779 | 0.0 | 0.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37318 | 0.37318 | 0.37318 | 0.0 | 27.80 Other | | 0.03175 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 689 ave 689 max 689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1332 Ave neighs/atom = 0.333 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.776289617639, Press = 76.037453149801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.457 | 7.457 | 7.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 173.72679 173.72679 -0.74505163 -0.74505163 337.52762 337.52762 58062673 58062673 3.20594 3.20594 35000 166.96977 166.96977 -0.60401763 -0.60401763 324.18285 324.18285 68046680 68046680 2.6280673 2.6280673 Loop time of 1.29728 on 1 procs for 1000 steps with 4000 atoms Performance: 66.601 ns/day, 0.360 hours/ns, 770.841 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54734 | 0.54734 | 0.54734 | 0.0 | 42.19 Neigh | 0.24618 | 0.24618 | 0.24618 | 0.0 | 18.98 Comm | 0.0088413 | 0.0088413 | 0.0088413 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48302 | 0.48302 | 0.48302 | 0.0 | 37.23 Other | | 0.01187 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 636 ave 636 max 636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1082 ave 1082 max 1082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1082 Ave neighs/atom = 0.2705 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792390547706, Press = 73.6084889114124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.78 | 7.78 | 7.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 166.96977 166.96977 -0.60401763 -0.60401763 324.18285 324.18285 68046680 68046680 2.6280673 2.6280673 36000 167.36134 167.36134 -0.58370056 -0.58370056 324.90106 324.90106 79673319 79673319 2.2444104 2.2444104 Loop time of 1.47212 on 1 procs for 1000 steps with 4000 atoms Performance: 58.691 ns/day, 0.409 hours/ns, 679.292 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68438 | 0.68438 | 0.68438 | 0.0 | 46.49 Neigh | 0.21045 | 0.21045 | 0.21045 | 0.0 | 14.30 Comm | 0.028696 | 0.028696 | 0.028696 | 0.0 | 1.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51636 | 0.51636 | 0.51636 | 0.0 | 35.08 Other | | 0.0322 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 595 ave 595 max 595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 960 Ave neighs/atom = 0.24 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.74857490458, Press = 71.32155990969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.135 | 8.135 | 8.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 167.36134 167.36134 -0.58370056 -0.58370056 324.90106 324.90106 79673319 79673319 2.2444104 2.2444104 37000 172.88497 172.88497 -0.52246746 -0.52246746 335.46844 335.46844 93323472 93323472 1.9864971 1.9864971 Loop time of 1.41194 on 1 procs for 1000 steps with 4000 atoms Performance: 61.193 ns/day, 0.392 hours/ns, 708.247 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58284 | 0.58284 | 0.58284 | 0.0 | 41.28 Neigh | 0.17722 | 0.17722 | 0.17722 | 0.0 | 12.55 Comm | 0.0080607 | 0.0080607 | 0.0080607 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.5721 | 0.5721 | 0.5721 | 0.0 | 40.52 Other | | 0.07169 | | | 5.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814 ave 814 max 814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814 Ave neighs/atom = 0.2035 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.770331582242, Press = 69.1663043233999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.624 | 8.624 | 8.624 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 172.88497 172.88497 -0.52246746 -0.52246746 335.46844 335.46844 93323472 93323472 1.9864971 1.9864971 38000 173.09695 173.09695 -0.42306056 -0.42306056 335.68623 335.68623 1.0927896e+08 1.0927896e+08 1.6913879 1.6913879 Loop time of 1.4746 on 1 procs for 1000 steps with 4000 atoms Performance: 58.592 ns/day, 0.410 hours/ns, 678.149 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64959 | 0.64959 | 0.64959 | 0.0 | 44.05 Neigh | 0.26792 | 0.26792 | 0.26792 | 0.0 | 18.17 Comm | 0.029538 | 0.029538 | 0.029538 | 0.0 | 2.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.47579 | 0.47579 | 0.47579 | 0.0 | 32.27 Other | | 0.05173 | | | 3.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702 Ave neighs/atom = 0.1755 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.780093600959, Press = 67.1317608077563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.168 | 9.168 | 9.168 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 173.09695 173.09695 -0.42306056 -0.42306056 335.68623 335.68623 1.0927896e+08 1.0927896e+08 1.6913879 1.6913879 39000 170.9162 170.9162 -0.3875061 -0.3875061 331.39863 331.39863 1.2791452e+08 1.2791452e+08 1.4282952 1.4282952 Loop time of 1.49982 on 1 procs for 1000 steps with 4000 atoms Performance: 57.607 ns/day, 0.417 hours/ns, 666.748 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7051 | 0.7051 | 0.7051 | 0.0 | 47.01 Neigh | 0.30066 | 0.30066 | 0.30066 | 0.0 | 20.05 Comm | 0.028096 | 0.028096 | 0.028096 | 0.0 | 1.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45448 | 0.45448 | 0.45448 | 0.0 | 30.30 Other | | 0.01145 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568 Ave neighs/atom = 0.142 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793487122023, Press = 65.2086954188211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.77 | 9.77 | 9.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 170.9162 170.9162 -0.3875061 -0.3875061 331.39863 331.39863 1.2791452e+08 1.2791452e+08 1.4282952 1.4282952 40000 172.20966 172.20966 -0.33355904 -0.33355904 333.79655 333.79655 1.497581e+08 1.497581e+08 1.2318205 1.2318205 Loop time of 1.2939 on 1 procs for 1000 steps with 4000 atoms Performance: 66.775 ns/day, 0.359 hours/ns, 772.858 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48962 | 0.48962 | 0.48962 | 0.0 | 37.84 Neigh | 0.33152 | 0.33152 | 0.33152 | 0.0 | 25.62 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 2.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43353 | 0.43353 | 0.43353 | 0.0 | 33.51 Other | | 0.01121 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 492 ave 492 max 492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528 Ave neighs/atom = 0.132 Neighbor list builds = 50 Dangerous builds = 0 if "${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 149758100.408138 A^3 has become larger than 143481684.999044 A^3. Aborting calculation. Total wall time: 0:03:09