# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.363049507141113*${_u_distance} variable latticeconst_converted equal 6.363049507141113*1 lattice diamond ${latticeconst_converted} lattice diamond 6.36304950714111 Lattice spacing in x,y,z = 6.36305 6.36305 6.36305 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (63.6305 63.6305 63.6305) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000629902 secs variable mass_converted equal 72.64*${_u_mass} variable mass_converted equal 72.64*1 # specify which KIM Model to use pair_style kim EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 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 * * Ge mass 1 ${mass_converted} mass 1 72.64 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 257629.687494866 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 257629.687494866/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 257629.687494866/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 257629.687494866/(1*1*${_u_distance}) variable V0_metal equal 257629.687494866/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 257629.687494866*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 257629.687494866 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.54598 ghost atom cutoff = 5.54598 binsize = 2.77299, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.54598 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.243 | 4.243 | 4.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43250.408 -43250.408 -43574.19 -43574.19 313.15 313.15 257629.69 257629.69 1342.3739 1342.3739 1000 -42896.563 -42896.563 -43227.81 -43227.81 320.37042 320.37042 259969.79 259969.79 -292.04606 -292.04606 Loop time of 20.1132 on 1 procs for 1000 steps with 8000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.719 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.376 | 19.376 | 19.376 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065983 | 0.065983 | 0.065983 | 0.0 | 0.33 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.61312 | 0.61312 | 0.61312 | 0.0 | 3.05 Other | | 0.05762 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -42896.563 -42896.563 -43227.81 -43227.81 320.37042 320.37042 259969.79 259969.79 -292.04606 -292.04606 2000 -42910.944 -42910.944 -43234.717 -43234.717 313.14104 313.14104 259917.74 259917.74 -218.01059 -218.01059 Loop time of 20.63 on 1 procs for 1000 steps with 8000 atoms Performance: 4.188 ns/day, 5.731 hours/ns, 48.473 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.835 | 19.835 | 19.835 | 0.0 | 96.15 Neigh | 0.062092 | 0.062092 | 0.062092 | 0.0 | 0.30 Comm | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.61 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.57055 | 0.57055 | 0.57055 | 0.0 | 2.77 Other | | 0.03614 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218222 ave 218222 max 218222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218222 Ave neighs/atom = 27.2778 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -42910.944 -42910.944 -43234.717 -43234.717 313.14104 313.14104 259917.74 259917.74 -218.01059 -218.01059 3000 -42927.04 -42927.04 -43245.165 -43245.165 307.67922 307.67922 259774.92 259774.92 7.2156176 7.2156176 Loop time of 20.0838 on 1 procs for 1000 steps with 8000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.791 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.16 | 19.16 | 19.16 | 0.0 | 95.40 Neigh | 0.047472 | 0.047472 | 0.047472 | 0.0 | 0.24 Comm | 0.046011 | 0.046011 | 0.046011 | 0.0 | 0.23 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.75376 | 0.75376 | 0.75376 | 0.0 | 3.75 Other | | 0.07667 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218548 ave 218548 max 218548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218548 Ave neighs/atom = 27.3185 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -42927.04 -42927.04 -43245.165 -43245.165 307.67922 307.67922 259774.92 259774.92 7.2156176 7.2156176 4000 -42907.51 -42907.51 -43226.88 -43226.88 308.88309 308.88309 259590.66 259590.66 260.1283 260.1283 Loop time of 19.6391 on 1 procs for 1000 steps with 8000 atoms Performance: 4.399 ns/day, 5.455 hours/ns, 50.919 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.751 | 18.751 | 18.751 | 0.0 | 95.48 Neigh | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.56 Comm | 0.08582 | 0.08582 | 0.08582 | 0.0 | 0.44 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.65653 | 0.65653 | 0.65653 | 0.0 | 3.34 Other | | 0.03574 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218400 ave 218400 max 218400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218400 Ave neighs/atom = 27.3 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -42907.51 -42907.51 -43226.88 -43226.88 308.88309 308.88309 259590.66 259590.66 260.1283 260.1283 5000 -42918.25 -42918.25 -43239.467 -43239.467 310.66928 310.66928 260138.74 260138.74 -551.58287 -551.58287 Loop time of 20.5839 on 1 procs for 1000 steps with 8000 atoms Performance: 4.197 ns/day, 5.718 hours/ns, 48.582 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.663 | 19.663 | 19.663 | 0.0 | 95.53 Neigh | 0.048302 | 0.048302 | 0.048302 | 0.0 | 0.23 Comm | 0.085348 | 0.085348 | 0.085348 | 0.0 | 0.41 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.75165 | 0.75165 | 0.75165 | 0.0 | 3.65 Other | | 0.03527 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218436 ave 218436 max 218436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218436 Ave neighs/atom = 27.3045 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 307.935495368291, Press = -220.959978105576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -42918.25 -42918.25 -43239.467 -43239.467 310.66928 310.66928 260138.74 260138.74 -551.58287 -551.58287 6000 -42910.733 -42910.733 -43236.922 -43236.922 315.47814 315.47814 260023.95 260023.95 -301.55258 -301.55258 Loop time of 20.3905 on 1 procs for 1000 steps with 8000 atoms Performance: 4.237 ns/day, 5.664 hours/ns, 49.042 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.514 | 19.514 | 19.514 | 0.0 | 95.70 Neigh | 0.049127 | 0.049127 | 0.049127 | 0.0 | 0.24 Comm | 0.084984 | 0.084984 | 0.084984 | 0.0 | 0.42 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.68601 | 0.68601 | 0.68601 | 0.0 | 3.36 Other | | 0.05588 | | | 0.27 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218820 ave 218820 max 218820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218820 Ave neighs/atom = 27.3525 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.825573429681, Press = -0.471915354197713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -42910.733 -42910.733 -43236.922 -43236.922 315.47814 315.47814 260023.95 260023.95 -301.55258 -301.55258 7000 -42919.827 -42919.827 -43239.699 -43239.699 309.36804 309.36804 259707.84 259707.84 111.12121 111.12121 Loop time of 19.4586 on 1 procs for 1000 steps with 8000 atoms Performance: 4.440 ns/day, 5.405 hours/ns, 51.391 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.604 | 18.604 | 18.604 | 0.0 | 95.61 Neigh | 0.097477 | 0.097477 | 0.097477 | 0.0 | 0.50 Comm | 0.088163 | 0.088163 | 0.088163 | 0.0 | 0.45 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61267 | 0.61267 | 0.61267 | 0.0 | 3.15 Other | | 0.05662 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218512 ave 218512 max 218512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218512 Ave neighs/atom = 27.314 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.133149391434, Press = -1.41881599434172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -42919.827 -42919.827 -43239.699 -43239.699 309.36804 309.36804 259707.84 259707.84 111.12121 111.12121 8000 -42910.803 -42910.803 -43240.923 -43240.923 319.28054 319.28054 259574.86 259574.86 335.8329 335.8329 Loop time of 20.5807 on 1 procs for 1000 steps with 8000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.589 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.723 | 19.723 | 19.723 | 0.0 | 95.83 Neigh | 0.029042 | 0.029042 | 0.029042 | 0.0 | 0.14 Comm | 0.087538 | 0.087538 | 0.087538 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64295 | 0.64295 | 0.64295 | 0.0 | 3.12 Other | | 0.09775 | | | 0.47 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218218 ave 218218 max 218218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218218 Ave neighs/atom = 27.2772 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889158276814, Press = -5.24621916724334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -42910.803 -42910.803 -43240.923 -43240.923 319.28054 319.28054 259574.86 259574.86 335.8329 335.8329 9000 -42905.09 -42905.09 -43229.776 -43229.776 314.02452 314.02452 259835.88 259835.88 -17.664909 -17.664909 Loop time of 19.5866 on 1 procs for 1000 steps with 8000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.055 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.923 | 18.923 | 18.923 | 0.0 | 96.61 Neigh | 0.05097 | 0.05097 | 0.05097 | 0.0 | 0.26 Comm | 0.046426 | 0.046426 | 0.046426 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.52986 | 0.52986 | 0.52986 | 0.0 | 2.71 Other | | 0.03658 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218234 ave 218234 max 218234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218234 Ave neighs/atom = 27.2793 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.048344574337, Press = -3.90012684890821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -42905.09 -42905.09 -43229.776 -43229.776 314.02452 314.02452 259835.88 259835.88 -17.664909 -17.664909 10000 -42918.885 -42918.885 -43235.984 -43235.984 306.6861 306.6861 259776.56 259776.56 33.505427 33.505427 Loop time of 19.999 on 1 procs for 1000 steps with 8000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.003 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.165 | 19.165 | 19.165 | 0.0 | 95.83 Neigh | 0.020357 | 0.020357 | 0.020357 | 0.0 | 0.10 Comm | 0.067442 | 0.067442 | 0.067442 | 0.0 | 0.34 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.64747 | 0.64747 | 0.64747 | 0.0 | 3.24 Other | | 0.09825 | | | 0.49 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218464 ave 218464 max 218464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218464 Ave neighs/atom = 27.308 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.062381647082, Press = -2.3586302890569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -42918.885 -42918.885 -43235.984 -43235.984 306.6861 306.6861 259776.56 259776.56 33.505427 33.505427 11000 -42916.169 -42916.169 -43239.743 -43239.743 312.94843 312.94843 259751.92 259751.92 83.38568 83.38568 Loop time of 18.3167 on 1 procs for 1000 steps with 8000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.595 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.485 | 17.485 | 17.485 | 0.0 | 95.46 Neigh | 0.060152 | 0.060152 | 0.060152 | 0.0 | 0.33 Comm | 0.12231 | 0.12231 | 0.12231 | 0.0 | 0.67 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.6126 | 0.6126 | 0.6126 | 0.0 | 3.34 Other | | 0.03638 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218506 ave 218506 max 218506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218506 Ave neighs/atom = 27.3133 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.216838889479, Press = -1.40374461391543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -42916.169 -42916.169 -43239.743 -43239.743 312.94843 312.94843 259751.92 259751.92 83.38568 83.38568 12000 -42908.88 -42908.88 -43237.505 -43237.505 317.83407 317.83407 259784.57 259784.57 -0.23495573 -0.23495573 Loop time of 19.0245 on 1 procs for 1000 steps with 8000 atoms Performance: 4.542 ns/day, 5.285 hours/ns, 52.564 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.33 | 18.33 | 18.33 | 0.0 | 96.35 Neigh | 0.083457 | 0.083457 | 0.083457 | 0.0 | 0.44 Comm | 0.067335 | 0.067335 | 0.067335 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48685 | 0.48685 | 0.48685 | 0.0 | 2.56 Other | | 0.05705 | | | 0.30 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218476 ave 218476 max 218476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218476 Ave neighs/atom = 27.3095 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.149263090124, Press = -1.32566351020842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -42908.88 -42908.88 -43237.505 -43237.505 317.83407 317.83407 259784.57 259784.57 -0.23495573 -0.23495573 13000 -42910.783 -42910.783 -43237.713 -43237.713 316.19433 316.19433 259656.12 259656.12 187.82438 187.82438 Loop time of 19.7521 on 1 procs for 1000 steps with 8000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.628 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 95.70 Neigh | 0.068166 | 0.068166 | 0.068166 | 0.0 | 0.35 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.63882 | 0.63882 | 0.63882 | 0.0 | 3.23 Other | | 0.03651 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218390 ave 218390 max 218390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218390 Ave neighs/atom = 27.2987 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212278852248, Press = -2.44903231992914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -42910.783 -42910.783 -43237.713 -43237.713 316.19433 316.19433 259656.12 259656.12 187.82438 187.82438 14000 -42909.91 -42909.91 -43231.718 -43231.718 311.2417 311.2417 260154.72 260154.72 -556.58281 -556.58281 Loop time of 20.0658 on 1 procs for 1000 steps with 8000 atoms Performance: 4.306 ns/day, 5.574 hours/ns, 49.836 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.22 | 19.22 | 19.22 | 0.0 | 95.78 Neigh | 0.099782 | 0.099782 | 0.099782 | 0.0 | 0.50 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 0.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.54331 | 0.54331 | 0.54331 | 0.0 | 2.71 Other | | 0.09628 | | | 0.48 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218164 ave 218164 max 218164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218164 Ave neighs/atom = 27.2705 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.150571974144, Press = -2.39990636086858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -42909.91 -42909.91 -43231.718 -43231.718 311.2417 311.2417 260154.72 260154.72 -556.58281 -556.58281 15000 -42906.433 -42906.433 -43230.139 -43230.139 313.07641 313.07641 259916.97 259916.97 -231.14403 -231.14403 Loop time of 20.016 on 1 procs for 1000 steps with 8000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.960 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.923 | 18.923 | 18.923 | 0.0 | 94.54 Neigh | 0.057154 | 0.057154 | 0.057154 | 0.0 | 0.29 Comm | 0.11672 | 0.11672 | 0.11672 | 0.0 | 0.58 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.84146 | 0.84146 | 0.84146 | 0.0 | 4.20 Other | | 0.07712 | | | 0.39 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218170 ave 218170 max 218170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218170 Ave neighs/atom = 27.2712 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.208954860575, Press = -0.314234180823806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -42906.433 -42906.433 -43230.139 -43230.139 313.07641 313.07641 259916.97 259916.97 -231.14403 -231.14403 16000 -42915.565 -42915.565 -43236.104 -43236.104 310.0133 310.0133 259601.28 259601.28 224.39431 224.39431 Loop time of 18.6618 on 1 procs for 1000 steps with 8000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.585 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.035 | 18.035 | 18.035 | 0.0 | 96.64 Neigh | 0.016676 | 0.016676 | 0.016676 | 0.0 | 0.09 Comm | 0.086731 | 0.086731 | 0.086731 | 0.0 | 0.46 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48533 | 0.48533 | 0.48533 | 0.0 | 2.60 Other | | 0.03767 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218268 ave 218268 max 218268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218268 Ave neighs/atom = 27.2835 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223620939374, Press = -0.633793339778452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -42915.565 -42915.565 -43236.104 -43236.104 310.0133 310.0133 259601.28 259601.28 224.39431 224.39431 17000 -42912.078 -42912.078 -43237.989 -43237.989 315.20898 315.20898 259601.93 259601.93 331.94055 331.94055 Loop time of 15.7191 on 1 procs for 1000 steps with 8000 atoms Performance: 5.496 ns/day, 4.366 hours/ns, 63.617 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.107 | 15.107 | 15.107 | 0.0 | 96.10 Neigh | 0.016358 | 0.016358 | 0.016358 | 0.0 | 0.10 Comm | 0.066464 | 0.066464 | 0.066464 | 0.0 | 0.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.45123 | 0.45123 | 0.45123 | 0.0 | 2.87 Other | | 0.0784 | | | 0.50 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218164 ave 218164 max 218164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218164 Ave neighs/atom = 27.2705 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24664586674, Press = -0.83773493198831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -42912.078 -42912.078 -43237.989 -43237.989 315.20898 315.20898 259601.93 259601.93 331.94055 331.94055 18000 -42915.856 -42915.856 -43239.008 -43239.008 312.5409 312.5409 259676.14 259676.14 177.85474 177.85474 Loop time of 19.275 on 1 procs for 1000 steps with 8000 atoms Performance: 4.482 ns/day, 5.354 hours/ns, 51.881 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.47 | 18.47 | 18.47 | 0.0 | 95.83 Neigh | 0.088628 | 0.088628 | 0.088628 | 0.0 | 0.46 Comm | 0.049193 | 0.049193 | 0.049193 | 0.0 | 0.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.62819 | 0.62819 | 0.62819 | 0.0 | 3.26 Other | | 0.03848 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218522 ave 218522 max 218522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218522 Ave neighs/atom = 27.3152 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.285782513576, Press = -1.62168298840014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -42915.856 -42915.856 -43239.008 -43239.008 312.5409 312.5409 259676.14 259676.14 177.85474 177.85474 19000 -42914.828 -42914.828 -43239.122 -43239.122 313.64595 313.64595 259965.74 259965.74 -189.58241 -189.58241 Loop time of 19.3937 on 1 procs for 1000 steps with 8000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.563 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.477 | 18.477 | 18.477 | 0.0 | 95.27 Neigh | 0.074141 | 0.074141 | 0.074141 | 0.0 | 0.38 Comm | 0.090861 | 0.090861 | 0.090861 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.65341 | 0.65341 | 0.65341 | 0.0 | 3.37 Other | | 0.09791 | | | 0.50 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218396 ave 218396 max 218396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218396 Ave neighs/atom = 27.2995 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.340694348753, Press = -1.16498550593673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -42914.828 -42914.828 -43239.122 -43239.122 313.64595 313.64595 259965.74 259965.74 -189.58241 -189.58241 20000 -42904.224 -42904.224 -43231.087 -43231.087 316.12977 316.12977 259778.48 259778.48 -20.772164 -20.772164 Loop time of 19.0449 on 1 procs for 1000 steps with 8000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.507 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.201 | 18.201 | 18.201 | 0.0 | 95.57 Neigh | 0.029181 | 0.029181 | 0.029181 | 0.0 | 0.15 Comm | 0.067697 | 0.067697 | 0.067697 | 0.0 | 0.36 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.66904 | 0.66904 | 0.66904 | 0.0 | 3.51 Other | | 0.07827 | | | 0.41 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218412 ave 218412 max 218412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218412 Ave neighs/atom = 27.3015 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.416189157514, Press = -0.55169602254049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -42904.224 -42904.224 -43231.087 -43231.087 316.12977 316.12977 259778.48 259778.48 -20.772164 -20.772164 21000 -42912.411 -42912.411 -43235.685 -43235.685 312.65945 312.65945 259710.59 259710.59 170.58905 170.58905 Loop time of 17.7395 on 1 procs for 1000 steps with 8000 atoms Performance: 4.870 ns/day, 4.928 hours/ns, 56.371 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.897 | 16.897 | 16.897 | 0.0 | 95.25 Neigh | 0.070461 | 0.070461 | 0.070461 | 0.0 | 0.40 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.72 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.59206 | 0.59206 | 0.59206 | 0.0 | 3.34 Other | | 0.05161 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218172 ave 218172 max 218172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218172 Ave neighs/atom = 27.2715 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.445633604839, Press = -0.537295912898458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -42912.411 -42912.411 -43235.685 -43235.685 312.65945 312.65945 259710.59 259710.59 170.58905 170.58905 22000 -42912.174 -42912.174 -43234.838 -43234.838 312.06856 312.06856 259657.05 259657.05 309.73598 309.73598 Loop time of 18.6987 on 1 procs for 1000 steps with 8000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.480 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.976 | 17.976 | 17.976 | 0.0 | 96.14 Neigh | 0.07036 | 0.07036 | 0.07036 | 0.0 | 0.38 Comm | 0.087986 | 0.087986 | 0.087986 | 0.0 | 0.47 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.50601 | 0.50601 | 0.50601 | 0.0 | 2.71 Other | | 0.05794 | | | 0.31 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218176 ave 218176 max 218176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218176 Ave neighs/atom = 27.272 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41007272627, Press = -1.0844742535119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -42912.174 -42912.174 -43234.838 -43234.838 312.06856 312.06856 259657.05 259657.05 309.73598 309.73598 23000 -42915.908 -42915.908 -43240.529 -43240.529 313.96164 313.96164 259766.06 259766.06 82.793345 82.793345 Loop time of 17.9582 on 1 procs for 1000 steps with 8000 atoms Performance: 4.811 ns/day, 4.988 hours/ns, 55.685 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.206 | 17.206 | 17.206 | 0.0 | 95.81 Neigh | 0.050134 | 0.050134 | 0.050134 | 0.0 | 0.28 Comm | 0.048218 | 0.048218 | 0.048218 | 0.0 | 0.27 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.59546 | 0.59546 | 0.59546 | 0.0 | 3.32 Other | | 0.05789 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218114 ave 218114 max 218114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218114 Ave neighs/atom = 27.2643 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.415721121939, Press = -1.22206649902121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -42915.908 -42915.908 -43240.529 -43240.529 313.96164 313.96164 259766.06 259766.06 82.793345 82.793345 24000 -42913.666 -42913.666 -43236.074 -43236.074 311.82152 311.82152 259935.12 259935.12 -159.57383 -159.57383 Loop time of 16.4414 on 1 procs for 1000 steps with 8000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.822 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.713 | 15.713 | 15.713 | 0.0 | 95.57 Neigh | 0.0586 | 0.0586 | 0.0586 | 0.0 | 0.36 Comm | 0.067523 | 0.067523 | 0.067523 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50443 | 0.50443 | 0.50443 | 0.0 | 3.07 Other | | 0.09765 | | | 0.59 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218242 ave 218242 max 218242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218242 Ave neighs/atom = 27.2802 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.381185034769, Press = -1.30621445923989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -42913.666 -42913.666 -43236.074 -43236.074 311.82152 311.82152 259935.12 259935.12 -159.57383 -159.57383 25000 -42917.564 -42917.564 -43239.3 -43239.3 311.17065 311.17065 260026.53 260026.53 -362.67559 -362.67559 Loop time of 16.926 on 1 procs for 1000 steps with 8000 atoms Performance: 5.105 ns/day, 4.702 hours/ns, 59.081 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.154 | 16.154 | 16.154 | 0.0 | 95.44 Neigh | 0.058438 | 0.058438 | 0.058438 | 0.0 | 0.35 Comm | 0.068419 | 0.068419 | 0.068419 | 0.0 | 0.40 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60661 | 0.60661 | 0.60661 | 0.0 | 3.58 Other | | 0.0382 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218432 ave 218432 max 218432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218432 Ave neighs/atom = 27.304 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426945012741, Press = -0.668326688061556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -42917.564 -42917.564 -43239.3 -43239.3 311.17065 311.17065 260026.53 260026.53 -362.67559 -362.67559 26000 -42912.767 -42912.767 -43238.42 -43238.42 314.95923 314.95923 259870.81 259870.81 -111.77466 -111.77466 Loop time of 16.1272 on 1 procs for 1000 steps with 8000 atoms Performance: 5.357 ns/day, 4.480 hours/ns, 62.007 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.397 | 15.397 | 15.397 | 0.0 | 95.47 Neigh | 0.058834 | 0.058834 | 0.058834 | 0.0 | 0.36 Comm | 0.087922 | 0.087922 | 0.087922 | 0.0 | 0.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.54568 | 0.54568 | 0.54568 | 0.0 | 3.38 Other | | 0.03733 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218628 ave 218628 max 218628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218628 Ave neighs/atom = 27.3285 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.409254562223, Press = 0.307351900623876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -42912.767 -42912.767 -43238.42 -43238.42 314.95923 314.95923 259870.81 259870.81 -111.77466 -111.77466 27000 -42912.656 -42912.656 -43236.536 -43236.536 313.24545 313.24545 259613.97 259613.97 262.84149 262.84149 Loop time of 16.6571 on 1 procs for 1000 steps with 8000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.035 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.978 | 15.978 | 15.978 | 0.0 | 95.92 Neigh | 0.040719 | 0.040719 | 0.040719 | 0.0 | 0.24 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.66 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48866 | 0.48866 | 0.48866 | 0.0 | 2.93 Other | | 0.03883 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218498 ave 218498 max 218498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218498 Ave neighs/atom = 27.3122 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.398426050736, Press = -0.439971614833427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -42912.656 -42912.656 -43236.536 -43236.536 313.24545 313.24545 259613.97 259613.97 262.84149 262.84149 28000 -42911.625 -42911.625 -43238.197 -43238.197 315.84863 315.84863 259777.18 259777.18 9.1724887 9.1724887 Loop time of 15.9513 on 1 procs for 1000 steps with 8000 atoms Performance: 5.416 ns/day, 4.431 hours/ns, 62.691 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.238 | 15.238 | 15.238 | 0.0 | 95.53 Neigh | 0.058339 | 0.058339 | 0.058339 | 0.0 | 0.37 Comm | 0.08923 | 0.08923 | 0.08923 | 0.0 | 0.56 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.52662 | 0.52662 | 0.52662 | 0.0 | 3.30 Other | | 0.03898 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218452 ave 218452 max 218452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218452 Ave neighs/atom = 27.3065 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.384855209209, Press = -0.714503437755036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -42911.625 -42911.625 -43238.197 -43238.197 315.84863 315.84863 259777.18 259777.18 9.1724887 9.1724887 29000 -42916.655 -42916.655 -43239.453 -43239.453 312.19808 312.19808 260055.4 260055.4 -388.19228 -388.19228 Loop time of 14.5057 on 1 procs for 1000 steps with 8000 atoms Performance: 5.956 ns/day, 4.029 hours/ns, 68.938 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.964 | 13.964 | 13.964 | 0.0 | 96.27 Neigh | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.18 Comm | 0.048953 | 0.048953 | 0.048953 | 0.0 | 0.34 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.40707 | 0.40707 | 0.40707 | 0.0 | 2.81 Other | | 0.05852 | | | 0.40 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218598 ave 218598 max 218598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218598 Ave neighs/atom = 27.3248 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.364219545821, Press = -0.871144281159522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -42916.655 -42916.655 -43239.453 -43239.453 312.19808 312.19808 260055.4 260055.4 -388.19228 -388.19228 30000 -42910.156 -42910.156 -43234.771 -43234.771 313.95576 313.95576 260074.32 260074.32 -385.6161 -385.6161 Loop time of 14.8183 on 1 procs for 1000 steps with 8000 atoms Performance: 5.831 ns/day, 4.116 hours/ns, 67.484 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.104 | 14.104 | 14.104 | 0.0 | 95.18 Neigh | 0.040965 | 0.040965 | 0.040965 | 0.0 | 0.28 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.73 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52733 | 0.52733 | 0.52733 | 0.0 | 3.56 Other | | 0.03782 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218230 ave 218230 max 218230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218230 Ave neighs/atom = 27.2787 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40092026986, Press = -0.119580060630431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -42910.156 -42910.156 -43234.771 -43234.771 313.95576 313.95576 260074.32 260074.32 -385.6161 -385.6161 31000 -42916.402 -42916.402 -43238.5 -43238.5 311.52074 311.52074 259667.57 259667.57 226.07019 226.07019 Loop time of 17.1107 on 1 procs for 1000 steps with 8000 atoms Performance: 5.049 ns/day, 4.753 hours/ns, 58.443 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.479 | 16.479 | 16.479 | 0.0 | 96.31 Neigh | 0.055414 | 0.055414 | 0.055414 | 0.0 | 0.32 Comm | 0.049514 | 0.049514 | 0.049514 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.48802 | 0.48802 | 0.48802 | 0.0 | 2.85 Other | | 0.03826 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218548 ave 218548 max 218548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218548 Ave neighs/atom = 27.3185 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.405631848001, Press = -0.0182976701374502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -42916.402 -42916.402 -43238.5 -43238.5 311.52074 311.52074 259667.57 259667.57 226.07019 226.07019 32000 -42913.298 -42913.298 -43235.848 -43235.848 311.95802 311.95802 259691.23 259691.23 163.11883 163.11883 Loop time of 17.2751 on 1 procs for 1000 steps with 8000 atoms Performance: 5.001 ns/day, 4.799 hours/ns, 57.887 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.591 | 16.591 | 16.591 | 0.0 | 96.04 Neigh | 0.040056 | 0.040056 | 0.040056 | 0.0 | 0.23 Comm | 0.068348 | 0.068348 | 0.068348 | 0.0 | 0.40 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.52871 | 0.52871 | 0.52871 | 0.0 | 3.06 Other | | 0.04642 | | | 0.27 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218506 ave 218506 max 218506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218506 Ave neighs/atom = 27.3133 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.36484198993, Press = -0.497761285880969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -42913.298 -42913.298 -43235.848 -43235.848 311.95802 311.95802 259691.23 259691.23 163.11883 163.11883 33000 -42916.018 -42916.018 -43242.344 -43242.344 315.61022 315.61022 259927.36 259927.36 -228.95983 -228.95983 Loop time of 16.7249 on 1 procs for 1000 steps with 8000 atoms Performance: 5.166 ns/day, 4.646 hours/ns, 59.791 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.984 | 15.984 | 15.984 | 0.0 | 95.57 Neigh | 0.047588 | 0.047588 | 0.047588 | 0.0 | 0.28 Comm | 0.069578 | 0.069578 | 0.069578 | 0.0 | 0.42 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.54303 | 0.54303 | 0.54303 | 0.0 | 3.25 Other | | 0.08039 | | | 0.48 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218380 ave 218380 max 218380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218380 Ave neighs/atom = 27.2975 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.373604592295, Press = -0.40769942334146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -42916.018 -42916.018 -43242.344 -43242.344 315.61022 315.61022 259927.36 259927.36 -228.95983 -228.95983 34000 -42919.299 -42919.299 -43239.612 -43239.612 309.79466 309.79466 260032.23 260032.23 -302.88894 -302.88894 Loop time of 15.733 on 1 procs for 1000 steps with 8000 atoms Performance: 5.492 ns/day, 4.370 hours/ns, 63.560 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.146 | 15.146 | 15.146 | 0.0 | 96.27 Neigh | 0.030044 | 0.030044 | 0.030044 | 0.0 | 0.19 Comm | 0.049007 | 0.049007 | 0.049007 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40841 | 0.40841 | 0.40841 | 0.0 | 2.60 Other | | 0.09964 | | | 0.63 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218512 ave 218512 max 218512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218512 Ave neighs/atom = 27.314 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37504249637, Press = -0.436087381626558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -42919.299 -42919.299 -43239.612 -43239.612 309.79466 309.79466 260032.23 260032.23 -302.88894 -302.88894 35000 -42910.041 -42910.041 -43239.796 -43239.796 318.92663 318.92663 259770.3 259770.3 33.305652 33.305652 Loop time of 15.0568 on 1 procs for 1000 steps with 8000 atoms Performance: 5.738 ns/day, 4.182 hours/ns, 66.415 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.517 | 14.517 | 14.517 | 0.0 | 96.41 Neigh | 0.028633 | 0.028633 | 0.028633 | 0.0 | 0.19 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.72 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36556 | 0.36556 | 0.36556 | 0.0 | 2.43 Other | | 0.03786 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218340 ave 218340 max 218340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218340 Ave neighs/atom = 27.2925 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.356267636327, Press = 0.096679860200025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -42910.041 -42910.041 -43239.796 -43239.796 318.92663 318.92663 259770.3 259770.3 33.305652 33.305652 36000 -42916.138 -42916.138 -43241.482 -43241.482 314.66052 314.66052 259625.68 259625.68 275.06477 275.06477 Loop time of 16.4527 on 1 procs for 1000 steps with 8000 atoms Performance: 5.251 ns/day, 4.570 hours/ns, 60.780 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 95.84 Neigh | 0.048726 | 0.048726 | 0.048726 | 0.0 | 0.30 Comm | 0.048231 | 0.048231 | 0.048231 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.52866 | 0.52866 | 0.52866 | 0.0 | 3.21 Other | | 0.05801 | | | 0.35 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218266 ave 218266 max 218266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218266 Ave neighs/atom = 27.2832 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.336654143233, Press = -0.444924817810442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -42916.138 -42916.138 -43241.482 -43241.482 314.66052 314.66052 259625.68 259625.68 275.06477 275.06477 37000 -42912.303 -42912.303 -43239.47 -43239.47 316.42334 316.42334 259878.02 259878.02 -78.994273 -78.994273 Loop time of 16.2502 on 1 procs for 1000 steps with 8000 atoms Performance: 5.317 ns/day, 4.514 hours/ns, 61.538 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088615 | 0.088615 | 0.088615 | 0.0 | 0.55 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48957 | 0.48957 | 0.48957 | 0.0 | 3.01 Other | | 0.03922 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218732 ave 218732 max 218732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218732 Ave neighs/atom = 27.3415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.286473519738, Press = -0.430767179038425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -42912.303 -42912.303 -43239.47 -43239.47 316.42334 316.42334 259878.02 259878.02 -78.994273 -78.994273 38000 -42909.515 -42909.515 -43235.576 -43235.576 315.35425 315.35425 259780.14 259780.14 82.301847 82.301847 Loop time of 15.3505 on 1 procs for 1000 steps with 8000 atoms Performance: 5.628 ns/day, 4.264 hours/ns, 65.145 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.623 | 14.623 | 14.623 | 0.0 | 95.26 Neigh | 0.027942 | 0.027942 | 0.027942 | 0.0 | 0.18 Comm | 0.088331 | 0.088331 | 0.088331 | 0.0 | 0.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53252 | 0.53252 | 0.53252 | 0.0 | 3.47 Other | | 0.07858 | | | 0.51 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218406 ave 218406 max 218406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218406 Ave neighs/atom = 27.3008 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.263229443781, Press = -0.356524333817108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -42909.515 -42909.515 -43235.576 -43235.576 315.35425 315.35425 259780.14 259780.14 82.301847 82.301847 39000 -42912.303 -42912.303 -43235.899 -43235.899 312.96979 312.96979 259536.36 259536.36 401.39673 401.39673 Loop time of 15.2198 on 1 procs for 1000 steps with 8000 atoms Performance: 5.677 ns/day, 4.228 hours/ns, 65.704 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.585 | 14.585 | 14.585 | 0.0 | 95.83 Neigh | 0.028545 | 0.028545 | 0.028545 | 0.0 | 0.19 Comm | 0.088952 | 0.088952 | 0.088952 | 0.0 | 0.58 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.47889 | 0.47889 | 0.47889 | 0.0 | 3.15 Other | | 0.0386 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218318 ave 218318 max 218318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218318 Ave neighs/atom = 27.2898 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.270200827804, Press = -0.699977128768699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -42912.303 -42912.303 -43235.899 -43235.899 312.96979 312.96979 259536.36 259536.36 401.39673 401.39673 40000 -42904.935 -42904.935 -43232.07 -43232.07 316.39308 316.39308 260211.05 260211.05 -640.54934 -640.54934 Loop time of 15.4736 on 1 procs for 1000 steps with 8000 atoms Performance: 5.584 ns/day, 4.298 hours/ns, 64.626 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.723 | 14.723 | 14.723 | 0.0 | 95.15 Neigh | 0.056883 | 0.056883 | 0.056883 | 0.0 | 0.37 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.83 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.52705 | 0.52705 | 0.52705 | 0.0 | 3.41 Other | | 0.03785 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218108 ave 218108 max 218108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218108 Ave neighs/atom = 27.2635 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.250453560735, Press = -0.79109423245487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -42904.935 -42904.935 -43232.07 -43232.07 316.39308 316.39308 260211.05 260211.05 -640.54934 -640.54934 41000 -42911.922 -42911.922 -43238.403 -43238.403 315.76039 315.76039 259869.12 259869.12 -79.383151 -79.383151 Loop time of 15.4948 on 1 procs for 1000 steps with 8000 atoms Performance: 5.576 ns/day, 4.304 hours/ns, 64.538 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.811 | 14.811 | 14.811 | 0.0 | 95.59 Neigh | 0.067713 | 0.067713 | 0.067713 | 0.0 | 0.44 Comm | 0.068209 | 0.068209 | 0.068209 | 0.0 | 0.44 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.4889 | 0.4889 | 0.4889 | 0.0 | 3.16 Other | | 0.05903 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218136 ave 218136 max 218136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218136 Ave neighs/atom = 27.267 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 259805.408967195 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0