# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.147199973464012*${_u_distance} variable latticeconst_converted equal 3.147199973464012*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14719997346401 Lattice spacing in x,y,z = 3.1472 3.1472 3.1472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.472 31.472 31.472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000339031 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31172.5992775416 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*1*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31172.5992775416*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31172.5992775416 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13564.253 -13564.253 -13640 -13640 293.15 293.15 31172.599 31172.599 2595.4466 2595.4466 1000 -13492.647 -13492.647 -13566.136 -13566.136 284.41082 284.41082 31135.071 31135.071 1979.174 1979.174 Loop time of 7.96949 on 1 procs for 1000 steps with 2000 atoms Performance: 10.841 ns/day, 2.214 hours/ns, 125.479 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5989 | 7.5989 | 7.5989 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038416 | 0.038416 | 0.038416 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30178 | 0.30178 | 0.30178 | 0.0 | 3.79 Other | | 0.03035 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13492.647 -13492.647 -13566.136 -13566.136 284.41082 284.41082 31135.071 31135.071 1979.174 1979.174 2000 -13487.842 -13487.842 -13566.019 -13566.019 302.5539 302.5539 31160.325 31160.325 -620.03097 -620.03097 Loop time of 9.15451 on 1 procs for 1000 steps with 2000 atoms Performance: 9.438 ns/day, 2.543 hours/ns, 109.236 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8374 | 8.8374 | 8.8374 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03989 | 0.03989 | 0.03989 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22669 | 0.22669 | 0.22669 | 0.0 | 2.48 Other | | 0.0505 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118504 ave 118504 max 118504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118504 Ave neighs/atom = 59.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13487.842 -13487.842 -13566.019 -13566.019 302.5539 302.5539 31160.325 31160.325 -620.03097 -620.03097 3000 -13493.034 -13493.034 -13569.434 -13569.434 295.67681 295.67681 31162.391 31162.391 -282.80698 -282.80698 Loop time of 9.11533 on 1 procs for 1000 steps with 2000 atoms Performance: 9.479 ns/day, 2.532 hours/ns, 109.705 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7425 | 8.7425 | 8.7425 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059606 | 0.059606 | 0.059606 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30269 | 0.30269 | 0.30269 | 0.0 | 3.32 Other | | 0.01046 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3058 ave 3058 max 3058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118456 ave 118456 max 118456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118456 Ave neighs/atom = 59.228 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13493.034 -13493.034 -13569.434 -13569.434 295.67681 295.67681 31162.391 31162.391 -282.80698 -282.80698 4000 -13488.003 -13488.003 -13564.996 -13564.996 297.97179 297.97179 31146.597 31146.597 544.25498 544.25498 Loop time of 8.93908 on 1 procs for 1000 steps with 2000 atoms Performance: 9.665 ns/day, 2.483 hours/ns, 111.868 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5673 | 8.5673 | 8.5673 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039375 | 0.039375 | 0.039375 | 0.0 | 0.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32214 | 0.32214 | 0.32214 | 0.0 | 3.60 Other | | 0.01021 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118440 ave 118440 max 118440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118440 Ave neighs/atom = 59.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13488.003 -13488.003 -13564.996 -13564.996 297.97179 297.97179 31146.597 31146.597 544.25498 544.25498 5000 -13491.913 -13491.913 -13567.716 -13567.716 293.3642 293.3642 31171.126 31171.126 -1714.6126 -1714.6126 Loop time of 8.94137 on 1 procs for 1000 steps with 2000 atoms Performance: 9.663 ns/day, 2.484 hours/ns, 111.840 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5687 | 8.5687 | 8.5687 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039367 | 0.039367 | 0.039367 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24279 | 0.24279 | 0.24279 | 0.0 | 2.72 Other | | 0.09048 | | | 1.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3078 ave 3078 max 3078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118564 ave 118564 max 118564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118564 Ave neighs/atom = 59.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 289.631473995738, Press = 3.64611798823241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13491.913 -13491.913 -13567.716 -13567.716 293.3642 293.3642 31171.126 31171.126 -1714.6126 -1714.6126 6000 -13490.311 -13490.311 -13564.661 -13564.661 287.74284 287.74284 31157.165 31157.165 -827.85925 -827.85925 Loop time of 9.08792 on 1 procs for 1000 steps with 2000 atoms Performance: 9.507 ns/day, 2.524 hours/ns, 110.036 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8723 | 8.8723 | 8.8723 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039543 | 0.039543 | 0.039543 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12544 | 0.12544 | 0.12544 | 0.0 | 1.38 Other | | 0.05064 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3070 ave 3070 max 3070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118454 ave 118454 max 118454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118454 Ave neighs/atom = 59.227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.430028526824, Press = 41.7740563337499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13490.311 -13490.311 -13564.661 -13564.661 287.74284 287.74284 31157.165 31157.165 -827.85925 -827.85925 7000 -13490.838 -13490.838 -13565.779 -13565.779 290.03049 290.03049 31141.635 31141.635 1224.7241 1224.7241 Loop time of 9.00081 on 1 procs for 1000 steps with 2000 atoms Performance: 9.599 ns/day, 2.500 hours/ns, 111.101 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.585 | 8.585 | 8.585 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11972 | 0.11972 | 0.11972 | 0.0 | 1.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28567 | 0.28567 | 0.28567 | 0.0 | 3.17 Other | | 0.01041 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118464 ave 118464 max 118464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118464 Ave neighs/atom = 59.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.756137543245, Press = 23.0719666956501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13490.838 -13490.838 -13565.779 -13565.779 290.03049 290.03049 31141.635 31141.635 1224.7241 1224.7241 8000 -13490.705 -13490.705 -13565.966 -13565.966 291.26839 291.26839 31153.818 31153.818 -98.886566 -98.886566 Loop time of 9.0919 on 1 procs for 1000 steps with 2000 atoms Performance: 9.503 ns/day, 2.526 hours/ns, 109.988 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8163 | 8.8163 | 8.8163 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03979 | 0.03979 | 0.03979 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20541 | 0.20541 | 0.20541 | 0.0 | 2.26 Other | | 0.03042 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3078 ave 3078 max 3078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118474 ave 118474 max 118474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118474 Ave neighs/atom = 59.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90926993821, Press = 1.06277609530723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13490.705 -13490.705 -13565.966 -13565.966 291.26839 291.26839 31153.818 31153.818 -98.886566 -98.886566 9000 -13490.606 -13490.606 -13566.696 -13566.696 294.47657 294.47657 31143.484 31143.484 1853.1174 1853.1174 Loop time of 9.14143 on 1 procs for 1000 steps with 2000 atoms Performance: 9.451 ns/day, 2.539 hours/ns, 109.392 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7857 | 8.7857 | 8.7857 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039667 | 0.039667 | 0.039667 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30554 | 0.30554 | 0.30554 | 0.0 | 3.34 Other | | 0.0105 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3073 ave 3073 max 3073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118600 ave 118600 max 118600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118600 Ave neighs/atom = 59.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.597702732725, Press = -0.836876524603605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13490.606 -13490.606 -13566.696 -13566.696 294.47657 294.47657 31143.484 31143.484 1853.1174 1853.1174 10000 -13489.158 -13489.158 -13564.986 -13564.986 293.46002 293.46002 31125.296 31125.296 2862.5758 2862.5758 Loop time of 9.00075 on 1 procs for 1000 steps with 2000 atoms Performance: 9.599 ns/day, 2.500 hours/ns, 111.102 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6464 | 8.6464 | 8.6464 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059618 | 0.059618 | 0.059618 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26429 | 0.26429 | 0.26429 | 0.0 | 2.94 Other | | 0.03037 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118552 ave 118552 max 118552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118552 Ave neighs/atom = 59.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.874921796566, Press = -11.9875299551556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13489.158 -13489.158 -13564.986 -13564.986 293.46002 293.46002 31125.296 31125.296 2862.5758 2862.5758 11000 -13490.547 -13490.547 -13564.945 -13564.945 287.92895 287.92895 31169.581 31169.581 -1929.9776 -1929.9776 Loop time of 9.01775 on 1 procs for 1000 steps with 2000 atoms Performance: 9.581 ns/day, 2.505 hours/ns, 110.892 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5404 | 8.5404 | 8.5404 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079785 | 0.079785 | 0.079785 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30706 | 0.30706 | 0.30706 | 0.0 | 3.41 Other | | 0.09049 | | | 1.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118664 ave 118664 max 118664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118664 Ave neighs/atom = 59.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.947299337302, Press = -1.10531826402508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13490.547 -13490.547 -13564.945 -13564.945 287.92895 287.92895 31169.581 31169.581 -1929.9776 -1929.9776 12000 -13488.655 -13488.655 -13566.868 -13566.868 302.69089 302.69089 31127.924 31127.924 2745.9789 2745.9789 Loop time of 8.90737 on 1 procs for 1000 steps with 2000 atoms Performance: 9.700 ns/day, 2.474 hours/ns, 112.267 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6533 | 8.6533 | 8.6533 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079659 | 0.079659 | 0.079659 | 0.0 | 0.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14402 | 0.14402 | 0.14402 | 0.0 | 1.62 Other | | 0.03033 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091 ave 3091 max 3091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118548 ave 118548 max 118548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118548 Ave neighs/atom = 59.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.366267981525, Press = 3.89807162208037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13488.655 -13488.655 -13566.868 -13566.868 302.69089 302.69089 31127.924 31127.924 2745.9789 2745.9789 13000 -13491.642 -13491.642 -13565.908 -13565.908 287.41694 287.41694 31171.488 31171.488 -1643.5098 -1643.5098 Loop time of 9.07213 on 1 procs for 1000 steps with 2000 atoms Performance: 9.524 ns/day, 2.520 hours/ns, 110.228 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7766 | 8.7766 | 8.7766 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05952 | 0.05952 | 0.05952 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20557 | 0.20557 | 0.20557 | 0.0 | 2.27 Other | | 0.03038 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118614 ave 118614 max 118614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118614 Ave neighs/atom = 59.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.535872638519, Press = -2.31808404918271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13491.642 -13491.642 -13565.908 -13565.908 287.41694 287.41694 31171.488 31171.488 -1643.5098 -1643.5098 14000 -13492.17 -13492.17 -13569.413 -13569.413 298.93757 298.93757 31176.383 31176.383 -1724.7658 -1724.7658 Loop time of 9.05487 on 1 procs for 1000 steps with 2000 atoms Performance: 9.542 ns/day, 2.515 hours/ns, 110.438 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.759 | 8.759 | 8.759 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09957 | 0.09957 | 0.09957 | 0.0 | 1.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18582 | 0.18582 | 0.18582 | 0.0 | 2.05 Other | | 0.0104 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3067 ave 3067 max 3067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118404 ave 118404 max 118404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118404 Ave neighs/atom = 59.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.629682853609, Press = 10.9387944594204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13492.17 -13492.17 -13569.413 -13569.413 298.93757 298.93757 31176.383 31176.383 -1724.7658 -1724.7658 15000 -13490.728 -13490.728 -13565.184 -13565.184 288.15035 288.15035 31133.431 31133.431 1959.7603 1959.7603 Loop time of 8.33141 on 1 procs for 1000 steps with 2000 atoms Performance: 10.370 ns/day, 2.314 hours/ns, 120.028 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.058 | 8.058 | 8.058 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039278 | 0.039278 | 0.039278 | 0.0 | 0.47 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.22382 | 0.22382 | 0.22382 | 0.0 | 2.69 Other | | 0.01031 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3088 ave 3088 max 3088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118410 ave 118410 max 118410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118410 Ave neighs/atom = 59.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.23796209446, Press = 7.00397359851319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13490.728 -13490.728 -13565.184 -13565.184 288.15035 288.15035 31133.431 31133.431 1959.7603 1959.7603 16000 -13487.214 -13487.214 -13564.787 -13564.787 300.21401 300.21401 31132.24 31132.24 2338.1895 2338.1895 Loop time of 8.35115 on 1 procs for 1000 steps with 2000 atoms Performance: 10.346 ns/day, 2.320 hours/ns, 119.744 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0175 | 8.0175 | 8.0175 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039506 | 0.039506 | 0.039506 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24395 | 0.24395 | 0.24395 | 0.0 | 2.92 Other | | 0.05017 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118614 ave 118614 max 118614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118614 Ave neighs/atom = 59.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.218650581323, Press = 1.45043733811619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13487.214 -13487.214 -13564.787 -13564.787 300.21401 300.21401 31132.24 31132.24 2338.1895 2338.1895 17000 -13492.019 -13492.019 -13566.804 -13566.804 289.42753 289.42753 31150.802 31150.802 956.45585 956.45585 Loop time of 7.93917 on 1 procs for 1000 steps with 2000 atoms Performance: 10.883 ns/day, 2.205 hours/ns, 125.958 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6846 | 7.6846 | 7.6846 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039524 | 0.039524 | 0.039524 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14467 | 0.14467 | 0.14467 | 0.0 | 1.82 Other | | 0.07037 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118592 ave 118592 max 118592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118592 Ave neighs/atom = 59.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.276307597846, Press = 4.61623371404942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13492.019 -13492.019 -13566.804 -13566.804 289.42753 289.42753 31150.802 31150.802 956.45585 956.45585 18000 -13484.712 -13484.712 -13564.537 -13564.537 308.92861 308.92861 31124.108 31124.108 3033.8684 3033.8684 Loop time of 8.34101 on 1 procs for 1000 steps with 2000 atoms Performance: 10.358 ns/day, 2.317 hours/ns, 119.890 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0166 | 8.0166 | 8.0166 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27481 | 0.27481 | 0.27481 | 0.0 | 3.29 Other | | 0.03035 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118566 ave 118566 max 118566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118566 Ave neighs/atom = 59.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.367207695525, Press = -0.532883767637055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13484.712 -13484.712 -13564.537 -13564.537 308.92861 308.92861 31124.108 31124.108 3033.8684 3033.8684 19000 -13491.6 -13491.6 -13565.701 -13565.701 286.77826 286.77826 31173.183 31173.183 -1787.4417 -1787.4417 Loop time of 8.16351 on 1 procs for 1000 steps with 2000 atoms Performance: 10.584 ns/day, 2.268 hours/ns, 122.496 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8844 | 7.8844 | 7.8844 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04861 | 0.04861 | 0.04861 | 0.0 | 0.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22026 | 0.22026 | 0.22026 | 0.0 | 2.70 Other | | 0.01024 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118644 ave 118644 max 118644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118644 Ave neighs/atom = 59.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.463344728897, Press = 5.00395027884479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13491.6 -13491.6 -13565.701 -13565.701 286.77826 286.77826 31173.183 31173.183 -1787.4417 -1787.4417 20000 -13486.653 -13486.653 -13563.612 -13563.612 297.83877 297.83877 31129.671 31129.671 2358.6968 2358.6968 Loop time of 7.86449 on 1 procs for 1000 steps with 2000 atoms Performance: 10.986 ns/day, 2.185 hours/ns, 127.154 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5096 | 7.5096 | 7.5096 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039922 | 0.039922 | 0.039922 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24461 | 0.24461 | 0.24461 | 0.0 | 3.11 Other | | 0.07032 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118490 ave 118490 max 118490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118490 Ave neighs/atom = 59.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.597108441729, Press = 4.59078257416096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13486.653 -13486.653 -13563.612 -13563.612 297.83877 297.83877 31129.671 31129.671 2358.6968 2358.6968 21000 -13489.642 -13489.642 -13565.239 -13565.239 292.56804 292.56804 31159.863 31159.863 -271.49672 -271.49672 Loop time of 7.65659 on 1 procs for 1000 steps with 2000 atoms Performance: 11.284 ns/day, 2.127 hours/ns, 130.607 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4026 | 7.4026 | 7.4026 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059283 | 0.059283 | 0.059283 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18441 | 0.18441 | 0.18441 | 0.0 | 2.41 Other | | 0.01028 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118674 ave 118674 max 118674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118674 Ave neighs/atom = 59.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.563453830093, Press = 0.807324865989756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13489.642 -13489.642 -13565.239 -13565.239 292.56804 292.56804 31159.863 31159.863 -271.49672 -271.49672 22000 -13491.982 -13491.982 -13566.338 -13566.338 287.76433 287.76433 31162.637 31162.637 -569.40598 -569.40598 Loop time of 7.75236 on 1 procs for 1000 steps with 2000 atoms Performance: 11.145 ns/day, 2.153 hours/ns, 128.993 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3976 | 7.3976 | 7.3976 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079587 | 0.079587 | 0.079587 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2649 | 0.2649 | 0.2649 | 0.0 | 3.42 Other | | 0.01029 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118452 ave 118452 max 118452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118452 Ave neighs/atom = 59.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.502044251643, Press = 4.39590252179495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13491.982 -13491.982 -13566.338 -13566.338 287.76433 287.76433 31162.637 31162.637 -569.40598 -569.40598 23000 -13491.863 -13491.863 -13569.903 -13569.903 302.02397 302.02397 31135.913 31135.913 2396.479 2396.479 Loop time of 7.97577 on 1 procs for 1000 steps with 2000 atoms Performance: 10.833 ns/day, 2.215 hours/ns, 125.380 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6707 | 7.6707 | 7.6707 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07944 | 0.07944 | 0.07944 | 0.0 | 1.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19517 | 0.19517 | 0.19517 | 0.0 | 2.45 Other | | 0.0304 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3076 ave 3076 max 3076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118538 ave 118538 max 118538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118538 Ave neighs/atom = 59.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.342603696686, Press = 1.21623794393469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13491.863 -13491.863 -13569.903 -13569.903 302.02397 302.02397 31135.913 31135.913 2396.479 2396.479 24000 -13492.181 -13492.181 -13565.836 -13565.836 285.05165 285.05165 31160.21 31160.21 -356.43231 -356.43231 Loop time of 8.08021 on 1 procs for 1000 steps with 2000 atoms Performance: 10.693 ns/day, 2.245 hours/ns, 123.759 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7343 | 7.7343 | 7.7343 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039577 | 0.039577 | 0.039577 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29548 | 0.29548 | 0.29548 | 0.0 | 3.66 Other | | 0.01081 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118488 ave 118488 max 118488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118488 Ave neighs/atom = 59.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.313460772283, Press = 1.85187049781981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13492.181 -13492.181 -13565.836 -13565.836 285.05165 285.05165 31160.21 31160.21 -356.43231 -356.43231 25000 -13488.432 -13488.432 -13563.852 -13563.852 291.88408 291.88408 31127.823 31127.823 2707.0269 2707.0269 Loop time of 7.45771 on 1 procs for 1000 steps with 2000 atoms Performance: 11.585 ns/day, 2.072 hours/ns, 134.090 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2438 | 7.2438 | 7.2438 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039445 | 0.039445 | 0.039445 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16437 | 0.16437 | 0.16437 | 0.0 | 2.20 Other | | 0.0101 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118468 ave 118468 max 118468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118468 Ave neighs/atom = 59.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.325837707416, Press = 1.25638496276193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13488.432 -13488.432 -13563.852 -13563.852 291.88408 291.88408 31127.823 31127.823 2707.0269 2707.0269 26000 -13491.803 -13491.803 -13567.997 -13567.997 294.87787 294.87787 31157.853 31157.853 216.60379 216.60379 Loop time of 7.15271 on 1 procs for 1000 steps with 2000 atoms Performance: 12.079 ns/day, 1.987 hours/ns, 139.807 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8385 | 6.8385 | 6.8385 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054659 | 0.054659 | 0.054659 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17405 | 0.17405 | 0.17405 | 0.0 | 2.43 Other | | 0.08543 | | | 1.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118652 ave 118652 max 118652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118652 Ave neighs/atom = 59.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.359972518821, Press = -0.803197205107534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13491.803 -13491.803 -13567.997 -13567.997 294.87787 294.87787 31157.853 31157.853 216.60379 216.60379 27000 -13489.185 -13489.185 -13565.251 -13565.251 294.38471 294.38471 31148.272 31148.272 438.67566 438.67566 Loop time of 7.76876 on 1 procs for 1000 steps with 2000 atoms Performance: 11.121 ns/day, 2.158 hours/ns, 128.721 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4103 | 7.4103 | 7.4103 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039012 | 0.039012 | 0.039012 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28924 | 0.28924 | 0.28924 | 0.0 | 3.72 Other | | 0.03018 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118470 ave 118470 max 118470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118470 Ave neighs/atom = 59.235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.448634436939, Press = 1.01566383777429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13489.185 -13489.185 -13565.251 -13565.251 294.38471 294.38471 31148.272 31148.272 438.67566 438.67566 28000 -13492.269 -13492.269 -13566.24 -13566.24 286.27294 286.27294 31149.213 31149.213 573.90178 573.90178 Loop time of 7.34264 on 1 procs for 1000 steps with 2000 atoms Performance: 11.767 ns/day, 2.040 hours/ns, 136.191 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0886 | 7.0886 | 7.0886 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039162 | 0.039162 | 0.039162 | 0.0 | 0.53 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18466 | 0.18466 | 0.18466 | 0.0 | 2.51 Other | | 0.03017 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118568 ave 118568 max 118568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118568 Ave neighs/atom = 59.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.424409275311, Press = -2.05408816648568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13492.269 -13492.269 -13566.24 -13566.24 286.27294 286.27294 31149.213 31149.213 573.90178 573.90178 29000 -13488.745 -13488.745 -13565.565 -13565.565 297.30427 297.30427 31167.848 31167.848 -1605.9269 -1605.9269 Loop time of 7.31465 on 1 procs for 1000 steps with 2000 atoms Performance: 11.812 ns/day, 2.032 hours/ns, 136.712 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0593 | 7.0593 | 7.0593 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039661 | 0.039661 | 0.039661 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20527 | 0.20527 | 0.20527 | 0.0 | 2.81 Other | | 0.0104 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118558 ave 118558 max 118558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118558 Ave neighs/atom = 59.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.408599997229, Press = -0.239335012186401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13488.745 -13488.745 -13565.565 -13565.565 297.30427 297.30427 31167.848 31167.848 -1605.9269 -1605.9269 30000 -13488.976 -13488.976 -13565.337 -13565.337 295.52467 295.52467 31162.489 31162.489 -1057.0224 -1057.0224 Loop time of 6.701 on 1 procs for 1000 steps with 2000 atoms Performance: 12.894 ns/day, 1.861 hours/ns, 149.231 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4979 | 6.4979 | 6.4979 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038883 | 0.038883 | 0.038883 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1542 | 0.1542 | 0.1542 | 0.0 | 2.30 Other | | 0.009992 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118534 ave 118534 max 118534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118534 Ave neighs/atom = 59.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.342793462776, Press = 0.732585306509894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13488.976 -13488.976 -13565.337 -13565.337 295.52467 295.52467 31162.489 31162.489 -1057.0224 -1057.0224 31000 -13492.663 -13492.663 -13566.514 -13566.514 285.81205 285.81205 31192.045 31192.045 -4247.1366 -4247.1366 Loop time of 7.54541 on 1 procs for 1000 steps with 2000 atoms Performance: 11.451 ns/day, 2.096 hours/ns, 132.531 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3315 | 7.3315 | 7.3315 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 2.44 Other | | 0.01064 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3048 ave 3048 max 3048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118552 ave 118552 max 118552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118552 Ave neighs/atom = 59.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.273139836164, Press = 1.83213433933965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13492.663 -13492.663 -13566.514 -13566.514 285.81205 285.81205 31192.045 31192.045 -4247.1366 -4247.1366 32000 -13490.707 -13490.707 -13566.545 -13566.545 293.50103 293.50103 31137.037 31137.037 1577.4816 1577.4816 Loop time of 6.94873 on 1 procs for 1000 steps with 2000 atoms Performance: 12.434 ns/day, 1.930 hours/ns, 143.911 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6613 | 6.6613 | 6.6613 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059258 | 0.059258 | 0.059258 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1978 | 0.1978 | 0.1978 | 0.0 | 2.85 Other | | 0.03036 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3072 ave 3072 max 3072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118396 ave 118396 max 118396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118396 Ave neighs/atom = 59.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.29725773581, Press = 1.18054408412948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13490.707 -13490.707 -13566.545 -13566.545 293.50103 293.50103 31137.037 31137.037 1577.4816 1577.4816 33000 -13490.305 -13490.305 -13565.028 -13565.028 289.18476 289.18476 31174.303 31174.303 -2277.7536 -2277.7536 Loop time of 7.38817 on 1 procs for 1000 steps with 2000 atoms Performance: 11.694 ns/day, 2.052 hours/ns, 135.352 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1169 | 7.1169 | 7.1169 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055863 | 0.055863 | 0.055863 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18489 | 0.18489 | 0.18489 | 0.0 | 2.50 Other | | 0.03049 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118606 ave 118606 max 118606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118606 Ave neighs/atom = 59.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.276481742925, Press = 2.51042484213165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13490.305 -13490.305 -13565.028 -13565.028 289.18476 289.18476 31174.303 31174.303 -2277.7536 -2277.7536 34000 -13492.375 -13492.375 -13568.2 -13568.2 293.44988 293.44988 31156.848 31156.848 246.13717 246.13717 Loop time of 7.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 11.868 ns/day, 2.022 hours/ns, 137.357 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0559 | 7.0559 | 7.0559 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17453 | 0.17453 | 0.17453 | 0.0 | 2.40 Other | | 0.03028 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3090 ave 3090 max 3090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118424 ave 118424 max 118424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118424 Ave neighs/atom = 59.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.273663899346, Press = 0.955157422632842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13492.375 -13492.375 -13568.2 -13568.2 293.44988 293.44988 31156.848 31156.848 246.13717 246.13717 35000 -13488.585 -13488.585 -13565.233 -13565.233 296.63815 296.63815 31153.023 31153.023 155.87417 155.87417 Loop time of 7.53726 on 1 procs for 1000 steps with 2000 atoms Performance: 11.463 ns/day, 2.094 hours/ns, 132.674 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2792 | 7.2792 | 7.2792 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20791 | 0.20791 | 0.20791 | 0.0 | 2.76 Other | | 0.01042 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3076 ave 3076 max 3076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118442 ave 118442 max 118442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118442 Ave neighs/atom = 59.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.222867207037, Press = 0.708934618011964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13488.585 -13488.585 -13565.233 -13565.233 296.63815 296.63815 31153.023 31153.023 155.87417 155.87417 36000 -13489.012 -13489.012 -13566.235 -13566.235 298.86372 298.86372 31149.329 31149.329 65.83263 65.83263 Loop time of 7.07786 on 1 procs for 1000 steps with 2000 atoms Performance: 12.207 ns/day, 1.966 hours/ns, 141.286 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8029 | 6.8029 | 6.8029 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05951 | 0.05951 | 0.05951 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20524 | 0.20524 | 0.20524 | 0.0 | 2.90 Other | | 0.01017 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118516 ave 118516 max 118516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118516 Ave neighs/atom = 59.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.231439941423, Press = 0.618997309687502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13489.012 -13489.012 -13566.235 -13566.235 298.86372 298.86372 31149.329 31149.329 65.83263 65.83263 37000 -13491.605 -13491.605 -13568.635 -13568.635 298.11191 298.11191 31180.742 31180.742 -2349.8661 -2349.8661 Loop time of 6.93238 on 1 procs for 1000 steps with 2000 atoms Performance: 12.463 ns/day, 1.926 hours/ns, 144.251 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.718 | 6.718 | 6.718 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0392 | 0.0392 | 0.0392 | 0.0 | 0.57 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16486 | 0.16486 | 0.16486 | 0.0 | 2.38 Other | | 0.01027 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118532 ave 118532 max 118532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118532 Ave neighs/atom = 59.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.291866739847, Press = 0.473889856832491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13491.605 -13491.605 -13568.635 -13568.635 298.11191 298.11191 31180.742 31180.742 -2349.8661 -2349.8661 38000 -13490.319 -13490.319 -13564.928 -13564.928 288.74614 288.74614 31135.323 31135.323 1736.9642 1736.9642 Loop time of 7.29211 on 1 procs for 1000 steps with 2000 atoms Performance: 11.848 ns/day, 2.026 hours/ns, 137.135 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0271 | 7.0271 | 7.0271 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059327 | 0.059327 | 0.059327 | 0.0 | 0.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17527 | 0.17527 | 0.17527 | 0.0 | 2.40 Other | | 0.03042 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068 ave 3068 max 3068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118354 ave 118354 max 118354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118354 Ave neighs/atom = 59.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.306820991601, Press = 2.64700494137278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13490.319 -13490.319 -13564.928 -13564.928 288.74614 288.74614 31135.323 31135.323 1736.9642 1736.9642 39000 -13491.863 -13491.863 -13566.105 -13566.105 287.32225 287.32225 31123.225 31123.225 2800.3693 2800.3693 Loop time of 6.84861 on 1 procs for 1000 steps with 2000 atoms Performance: 12.616 ns/day, 1.902 hours/ns, 146.015 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6145 | 6.6145 | 6.6145 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039463 | 0.039463 | 0.039463 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18431 | 0.18431 | 0.18431 | 0.0 | 2.69 Other | | 0.01026 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118624 ave 118624 max 118624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118624 Ave neighs/atom = 59.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.283698695897, Press = 0.895700206245916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13491.863 -13491.863 -13566.105 -13566.105 287.32225 287.32225 31123.225 31123.225 2800.3693 2800.3693 40000 -13493.479 -13493.479 -13567.499 -13567.499 286.4649 286.4649 31138.982 31138.982 1859.1637 1859.1637 Loop time of 7.42699 on 1 procs for 1000 steps with 2000 atoms Performance: 11.633 ns/day, 2.063 hours/ns, 134.644 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1014 | 7.1014 | 7.1014 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079411 | 0.079411 | 0.079411 | 0.0 | 1.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21581 | 0.21581 | 0.21581 | 0.0 | 2.91 Other | | 0.03035 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3071 ave 3071 max 3071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118650 ave 118650 max 118650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118650 Ave neighs/atom = 59.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.260490882233, Press = 0.304929678898646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13493.479 -13493.479 -13567.499 -13567.499 286.4649 286.4649 31138.982 31138.982 1859.1637 1859.1637 41000 -13488.917 -13488.917 -13564.225 -13564.225 291.44894 291.44894 31151.073 31151.073 183.05573 183.05573 Loop time of 7.53273 on 1 procs for 1000 steps with 2000 atoms Performance: 11.470 ns/day, 2.092 hours/ns, 132.754 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3386 | 7.3386 | 7.3386 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039274 | 0.039274 | 0.039274 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12456 | 0.12456 | 0.12456 | 0.0 | 1.65 Other | | 0.03024 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118536 ave 118536 max 118536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118536 Ave neighs/atom = 59.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.215945355655, Press = -0.612865029343667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13488.917 -13488.917 -13564.225 -13564.225 291.44894 291.44894 31151.073 31151.073 183.05573 183.05573 42000 -13490.134 -13490.134 -13564.198 -13564.198 286.63438 286.63438 31169.689 31169.689 -2268.8061 -2268.8061 Loop time of 7.34471 on 1 procs for 1000 steps with 2000 atoms Performance: 11.764 ns/day, 2.040 hours/ns, 136.152 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0398 | 7.0398 | 7.0398 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059143 | 0.059143 | 0.059143 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22541 | 0.22541 | 0.22541 | 0.0 | 3.07 Other | | 0.02028 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118590 ave 118590 max 118590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118590 Ave neighs/atom = 59.295 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.172371672767, Press = -0.540663051124197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13490.134 -13490.134 -13564.198 -13564.198 286.63438 286.63438 31169.689 31169.689 -2268.8061 -2268.8061 43000 -13489.224 -13489.224 -13566.648 -13566.648 299.63815 299.63815 31188.715 31188.715 -3668.538 -3668.538 Loop time of 6.96502 on 1 procs for 1000 steps with 2000 atoms Performance: 12.405 ns/day, 1.935 hours/ns, 143.575 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7071 | 6.7071 | 6.7071 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029553 | 0.029553 | 0.029553 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16554 | 0.16554 | 0.16554 | 0.0 | 2.38 Other | | 0.06276 | | | 0.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118482 ave 118482 max 118482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118482 Ave neighs/atom = 59.241 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.119003948064, Press = 1.47174281342423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13489.224 -13489.224 -13566.648 -13566.648 299.63815 299.63815 31188.715 31188.715 -3668.538 -3668.538 44000 -13492.241 -13492.241 -13565.309 -13565.309 282.78042 282.78042 31147.136 31147.136 638.18413 638.18413 Loop time of 7.28784 on 1 procs for 1000 steps with 2000 atoms Performance: 11.855 ns/day, 2.024 hours/ns, 137.215 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0439 | 7.0439 | 7.0439 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.19434 | 0.19434 | 0.19434 | 0.0 | 2.67 Other | | 0.03025 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118346 ave 118346 max 118346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118346 Ave neighs/atom = 59.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.113339972559, Press = 0.475401829113159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13492.241 -13492.241 -13565.309 -13565.309 282.78042 282.78042 31147.136 31147.136 638.18413 638.18413 45000 -13488.763 -13488.763 -13564.11 -13564.11 291.60061 291.60061 31155.491 31155.491 -973.22436 -973.22436 Loop time of 7.19182 on 1 procs for 1000 steps with 2000 atoms Performance: 12.014 ns/day, 1.998 hours/ns, 139.047 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.903 | 6.903 | 6.903 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039373 | 0.039373 | 0.039373 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21913 | 0.21913 | 0.21913 | 0.0 | 3.05 Other | | 0.03027 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118496 ave 118496 max 118496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118496 Ave neighs/atom = 59.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.13088032866, Press = 0.337827406397753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13488.763 -13488.763 -13564.11 -13564.11 291.60061 291.60061 31155.491 31155.491 -973.22436 -973.22436 46000 -13489.087 -13489.087 -13566.71 -13566.71 300.40844 300.40844 31146.652 31146.652 1274.9905 1274.9905 Loop time of 7.3902 on 1 procs for 1000 steps with 2000 atoms Performance: 11.691 ns/day, 2.053 hours/ns, 135.314 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1159 | 7.1159 | 7.1159 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059472 | 0.059472 | 0.059472 | 0.0 | 0.80 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1845 | 0.1845 | 0.1845 | 0.0 | 2.50 Other | | 0.03034 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118546 ave 118546 max 118546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118546 Ave neighs/atom = 59.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31154.2296332454 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0