# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.075408697128296*${_u_distance} variable latticeconst_converted equal 4.075408697128296*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0754086971283 Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000488043 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67688.2839308043 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*1*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67688.2839308043*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67688.2839308043 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.667 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11738.331 -11738.331 -11900.202 -11900.202 313.15 313.15 67688.284 67688.284 2554.3036 2554.3036 1000 -11562.758 -11562.758 -11731.164 -11731.164 325.79389 325.79389 68627.683 68627.683 -867.40681 -867.40681 Loop time of 82.778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.994 hours/ns, 12.081 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.864 | 81.864 | 81.864 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22851 | 0.22851 | 0.22851 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.6327 | 0.6327 | 0.6327 | 0.0 | 0.76 Other | | 0.05266 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11562.758 -11562.758 -11731.164 -11731.164 325.79389 325.79389 68627.683 68627.683 -867.40681 -867.40681 2000 -11578.037 -11578.037 -11742.551 -11742.551 318.26416 318.26416 68548.674 68548.674 -405.89915 -405.89915 Loop time of 85.7629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.823 hours/ns, 11.660 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.461 | 84.461 | 84.461 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45823 | 0.45823 | 0.45823 | 0.0 | 0.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.73122 | 0.73122 | 0.73122 | 0.0 | 0.85 Other | | 0.1124 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27579e+06 ave 1.27579e+06 max 1.27579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275794 Ave neighs/atom = 318.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11578.037 -11578.037 -11742.551 -11742.551 318.26416 318.26416 68548.674 68548.674 -405.89915 -405.89915 3000 -11570.732 -11570.732 -11734.858 -11734.858 317.51283 317.51283 68532.767 68532.767 264.78499 264.78499 Loop time of 85.8546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.849 hours/ns, 11.648 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.915 | 84.915 | 84.915 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27701 | 0.27701 | 0.27701 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58065 | 0.58065 | 0.58065 | 0.0 | 0.68 Other | | 0.08229 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27691e+06 ave 1.27691e+06 max 1.27691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276906 Ave neighs/atom = 319.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11570.732 -11570.732 -11734.858 -11734.858 317.51283 317.51283 68532.767 68532.767 264.78499 264.78499 4000 -11572.978 -11572.978 -11732.44 -11732.44 308.49097 308.49097 68606.578 68606.578 -798.91606 -798.91606 Loop time of 83.9075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.308 hours/ns, 11.918 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.885 | 82.885 | 82.885 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30835 | 0.30835 | 0.30835 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.6016 | 0.6016 | 0.6016 | 0.0 | 0.72 Other | | 0.1126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27595e+06 ave 1.27595e+06 max 1.27595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275948 Ave neighs/atom = 318.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11572.978 -11572.978 -11732.44 -11732.44 308.49097 308.49097 68606.578 68606.578 -798.91606 -798.91606 5000 -11575.098 -11575.098 -11736.063 -11736.063 311.39607 311.39607 68505.322 68505.322 529.88636 529.88636 Loop time of 83.9082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.308 hours/ns, 11.918 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.895 | 82.895 | 82.895 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24848 | 0.24848 | 0.24848 | 0.0 | 0.30 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.65256 | 0.65256 | 0.65256 | 0.0 | 0.78 Other | | 0.1126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27555e+06 ave 1.27555e+06 max 1.27555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275554 Ave neighs/atom = 318.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.498378767825, Press = -565.985380239141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11575.098 -11575.098 -11736.063 -11736.063 311.39607 311.39607 68505.322 68505.322 529.88636 529.88636 6000 -11572.47 -11572.47 -11734.924 -11734.924 314.279 314.279 68537.639 68537.639 176.21269 176.21269 Loop time of 83.0786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.077 hours/ns, 12.037 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.001 | 82.001 | 82.001 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17773 | 0.17773 | 0.17773 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.66736 | 0.66736 | 0.66736 | 0.0 | 0.80 Other | | 0.2328 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2762e+06 ave 1.2762e+06 max 1.2762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276200 Ave neighs/atom = 319.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.49306634725, Press = 3.52265999165139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11572.47 -11572.47 -11734.924 -11734.924 314.279 314.279 68537.639 68537.639 176.21269 176.21269 7000 -11573.437 -11573.437 -11734.542 -11734.542 311.66907 311.66907 68575.902 68575.902 -384.53875 -384.53875 Loop time of 81.1311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.536 hours/ns, 12.326 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.026 | 80.026 | 80.026 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23746 | 0.23746 | 0.23746 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.72547 | 0.72547 | 0.72547 | 0.0 | 0.89 Other | | 0.1425 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27655e+06 ave 1.27655e+06 max 1.27655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276548 Ave neighs/atom = 319.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.036226695222, Press = -26.235714587668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11573.437 -11573.437 -11734.542 -11734.542 311.66907 311.66907 68575.902 68575.902 -384.53875 -384.53875 8000 -11571.624 -11571.624 -11734.873 -11734.873 315.81761 315.81761 68512.252 68512.252 539.08199 539.08199 Loop time of 80.0569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.238 hours/ns, 12.491 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.101 | 79.101 | 79.101 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31432 | 0.31432 | 0.31432 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55615 | 0.55615 | 0.55615 | 0.0 | 0.69 Other | | 0.08585 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27599e+06 ave 1.27599e+06 max 1.27599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275990 Ave neighs/atom = 318.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.69492868147, Press = -0.814093744714452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11571.624 -11571.624 -11734.873 -11734.873 315.81761 315.81761 68512.252 68512.252 539.08199 539.08199 9000 -11575.623 -11575.623 -11733.212 -11733.212 304.86646 304.86646 68571.358 68571.358 -310.92587 -310.92587 Loop time of 74.9895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.830 hours/ns, 13.335 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.192 | 74.192 | 74.192 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15741 | 0.15741 | 0.15741 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59734 | 0.59734 | 0.59734 | 0.0 | 0.80 Other | | 0.04264 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27626e+06 ave 1.27626e+06 max 1.27626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276262 Ave neighs/atom = 319.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.789652380434, Press = -11.8152712484322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11575.623 -11575.623 -11733.212 -11733.212 304.86646 304.86646 68571.358 68571.358 -310.92587 -310.92587 10000 -11570.146 -11570.146 -11734.305 -11734.305 317.5764 317.5764 68496.437 68496.437 826.39935 826.39935 Loop time of 64.0166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.782 hours/ns, 15.621 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.944 | 62.944 | 62.944 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30737 | 0.30737 | 0.30737 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.66244 | 0.66244 | 0.66244 | 0.0 | 1.03 Other | | 0.1024 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2761e+06 ave 1.2761e+06 max 1.2761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276102 Ave neighs/atom = 319.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.260533757374, Press = -3.18124917282892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11570.146 -11570.146 -11734.305 -11734.305 317.5764 317.5764 68496.437 68496.437 826.39935 826.39935 11000 -11575.736 -11575.736 -11735.199 -11735.199 308.49142 308.49142 68647.967 68647.967 -1501.8498 -1501.8498 Loop time of 57.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.039 hours/ns, 17.318 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.055 | 57.055 | 57.055 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23764 | 0.23764 | 0.23764 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38701 | 0.38701 | 0.38701 | 0.0 | 0.67 Other | | 0.06223 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27649e+06 ave 1.27649e+06 max 1.27649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276492 Ave neighs/atom = 319.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.270856925348, Press = -6.60971692972429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11575.736 -11575.736 -11735.199 -11735.199 308.49142 308.49142 68647.967 68647.967 -1501.8498 -1501.8498 12000 -11574.32 -11574.32 -11734.734 -11734.734 310.33075 310.33075 68438.991 68438.991 1607.1362 1607.1362 Loop time of 54.5219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.145 hours/ns, 18.341 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.766 | 53.766 | 53.766 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24748 | 0.24748 | 0.24748 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46559 | 0.46559 | 0.46559 | 0.0 | 0.85 Other | | 0.04228 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27554e+06 ave 1.27554e+06 max 1.27554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275542 Ave neighs/atom = 318.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.271765069898, Press = -5.77312589366197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11574.32 -11574.32 -11734.734 -11734.734 310.33075 310.33075 68438.991 68438.991 1607.1362 1607.1362 13000 -11576.922 -11576.922 -11736.282 -11736.282 308.29249 308.29249 68575.753 68575.753 -505.5246 -505.5246 Loop time of 57.7943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.054 hours/ns, 17.303 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.011 | 57.011 | 57.011 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14679 | 0.14679 | 0.14679 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53403 | 0.53403 | 0.53403 | 0.0 | 0.92 Other | | 0.1024 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27656e+06 ave 1.27656e+06 max 1.27656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276564 Ave neighs/atom = 319.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.383407591327, Press = -1.57590028552131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11576.922 -11576.922 -11736.282 -11736.282 308.29249 308.29249 68575.753 68575.753 -505.5246 -505.5246 14000 -11575.611 -11575.611 -11735.569 -11735.569 309.44856 309.44856 68544.3 68544.3 -26.692865 -26.692865 Loop time of 57.7028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.029 hours/ns, 17.330 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.971 | 56.971 | 56.971 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19924 | 0.19924 | 0.19924 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46923 | 0.46923 | 0.46923 | 0.0 | 0.81 Other | | 0.06313 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27649e+06 ave 1.27649e+06 max 1.27649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276490 Ave neighs/atom = 319.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.453235194206, Press = -3.18217870459803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11575.611 -11575.611 -11735.569 -11735.569 309.44856 309.44856 68544.3 68544.3 -26.692865 -26.692865 15000 -11574.866 -11574.866 -11732.347 -11732.347 304.65819 304.65819 68504.495 68504.495 694.44664 694.44664 Loop time of 55.026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.285 hours/ns, 18.173 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.379 | 54.379 | 54.379 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22728 | 0.22728 | 0.22728 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34686 | 0.34686 | 0.34686 | 0.0 | 0.63 Other | | 0.07239 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27617e+06 ave 1.27617e+06 max 1.27617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276174 Ave neighs/atom = 319.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.476101976203, Press = -2.06319322884496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11574.866 -11574.866 -11732.347 -11732.347 304.65819 304.65819 68504.495 68504.495 694.44664 694.44664 16000 -11572.52 -11572.52 -11731.335 -11731.335 307.23891 307.23891 68619.251 68619.251 -883.28522 -883.28522 Loop time of 54.321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.089 hours/ns, 18.409 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.677 | 53.677 | 53.677 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45553 | 0.45553 | 0.45553 | 0.0 | 0.84 Other | | 0.02208 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27626e+06 ave 1.27626e+06 max 1.27626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276262 Ave neighs/atom = 319.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.398905753586, Press = -1.84083502128958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11572.52 -11572.52 -11731.335 -11731.335 307.23891 307.23891 68619.251 68619.251 -883.28522 -883.28522 17000 -11578.553 -11578.553 -11739.083 -11739.083 310.55508 310.55508 68444.844 68444.844 1202.5938 1202.5938 Loop time of 51.9522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.431 hours/ns, 19.248 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.189 | 51.189 | 51.189 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16521 | 0.16521 | 0.16521 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.53552 | 0.53552 | 0.53552 | 0.0 | 1.03 Other | | 0.06217 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27575e+06 ave 1.27575e+06 max 1.27575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275750 Ave neighs/atom = 318.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350187305489, Press = -4.32549723986577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11578.553 -11578.553 -11739.083 -11739.083 310.55508 310.55508 68444.844 68444.844 1202.5938 1202.5938 18000 -11573.821 -11573.821 -11735.784 -11735.784 313.32955 313.32955 68611.363 68611.363 -968.84819 -968.84819 Loop time of 48.1716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.381 hours/ns, 20.759 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.694 | 47.694 | 47.694 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27595 | 0.27595 | 0.27595 | 0.0 | 0.57 Other | | 0.04222 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27673e+06 ave 1.27673e+06 max 1.27673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276730 Ave neighs/atom = 319.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254995500671, Press = 0.460192350924239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11573.821 -11573.821 -11735.784 -11735.784 313.32955 313.32955 68611.363 68611.363 -968.84819 -968.84819 19000 -11575.144 -11575.144 -11737.133 -11737.133 313.37755 313.37755 68527.679 68527.679 175.43318 175.43318 Loop time of 46.7702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.202 | 46.202 | 46.202 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18874 | 0.18874 | 0.18874 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34425 | 0.34425 | 0.34425 | 0.0 | 0.74 Other | | 0.03537 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27575e+06 ave 1.27575e+06 max 1.27575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275750 Ave neighs/atom = 318.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.294386490272, Press = -4.28175451786906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11575.144 -11575.144 -11737.133 -11737.133 313.37755 313.37755 68527.679 68527.679 175.43318 175.43318 20000 -11571.212 -11571.212 -11734.09 -11734.09 315.10015 315.10015 68534.235 68534.235 259.99988 259.99988 Loop time of 47.5861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.218 hours/ns, 21.015 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.054 | 47.054 | 47.054 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12679 | 0.12679 | 0.12679 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32337 | 0.32337 | 0.32337 | 0.0 | 0.68 Other | | 0.08192 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27646e+06 ave 1.27646e+06 max 1.27646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276456 Ave neighs/atom = 319.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.211921520255, Press = -0.658905586676136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11571.212 -11571.212 -11734.09 -11734.09 315.10015 315.10015 68534.235 68534.235 259.99988 259.99988 21000 -11572.814 -11572.814 -11732.053 -11732.053 308.05926 308.05926 68570.023 68570.023 -180.96026 -180.96026 Loop time of 42.916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.921 hours/ns, 23.301 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.423 | 42.423 | 42.423 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1363 | 0.1363 | 0.1363 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33483 | 0.33483 | 0.33483 | 0.0 | 0.78 Other | | 0.02219 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27604e+06 ave 1.27604e+06 max 1.27604e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276036 Ave neighs/atom = 319.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.191320526165, Press = -2.32910900593557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11572.814 -11572.814 -11732.053 -11732.053 308.05926 308.05926 68570.023 68570.023 -180.96026 -180.96026 22000 -11577.633 -11577.633 -11738.13 -11738.13 310.49382 310.49382 68507.775 68507.775 382.76931 382.76931 Loop time of 46.0635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.795 hours/ns, 21.709 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.586 | 45.586 | 45.586 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17071 | 0.17071 | 0.17071 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26482 | 0.26482 | 0.26482 | 0.0 | 0.57 Other | | 0.04202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27584e+06 ave 1.27584e+06 max 1.27584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275836 Ave neighs/atom = 318.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.088532796704, Press = -1.18114752806652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11577.633 -11577.633 -11738.13 -11738.13 310.49382 310.49382 68507.775 68507.775 382.76931 382.76931 23000 -11572.623 -11572.623 -11736.599 -11736.599 317.22192 317.22192 68612.048 68612.048 -977.06306 -977.06306 Loop time of 46.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.946 hours/ns, 21.457 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.858 | 45.858 | 45.858 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20843 | 0.20843 | 0.20843 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.446 | 0.446 | 0.446 | 0.0 | 0.96 Other | | 0.09224 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27646e+06 ave 1.27646e+06 max 1.27646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276460 Ave neighs/atom = 319.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.06161130173, Press = -1.51241210539717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11572.623 -11572.623 -11736.599 -11736.599 317.22192 317.22192 68612.048 68612.048 -977.06306 -977.06306 24000 -11568.183 -11568.183 -11732.099 -11732.099 317.10698 317.10698 68506.393 68506.393 801.10634 801.10634 Loop time of 46.3374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.871 hours/ns, 21.581 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.552 | 45.552 | 45.552 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18754 | 0.18754 | 0.18754 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51563 | 0.51563 | 0.51563 | 0.0 | 1.11 Other | | 0.08214 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27561e+06 ave 1.27561e+06 max 1.27561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275610 Ave neighs/atom = 318.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.025891952213, Press = -2.44307202512287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11568.183 -11568.183 -11732.099 -11732.099 317.10698 317.10698 68506.393 68506.393 801.10634 801.10634 25000 -11576.396 -11576.396 -11736.807 -11736.807 310.32604 310.32604 68612.31 68612.31 -1062.687 -1062.687 Loop time of 43.2849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.996 ns/day, 12.024 hours/ns, 23.103 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.801 | 42.801 | 42.801 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14618 | 0.14618 | 0.14618 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27544 | 0.27544 | 0.27544 | 0.0 | 0.64 Other | | 0.06219 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27612e+06 ave 1.27612e+06 max 1.27612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276116 Ave neighs/atom = 319.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 68545.9094644544 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0