# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391771733761*${_u_distance} variable latticeconst_converted equal 3.521391771733761*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139177173376 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9622831874 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*1*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9622831874*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9622831874 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.962 43665.962 3453.7751 3453.7751 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3466 -1595.3466 Loop time of 108.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.153 hours/ns, 9.212 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.33 | 108.33 | 108.33 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039232 | 0.039232 | 0.039232 | 0.0 | 0.04 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.15 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3466 -1595.3466 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26218 267.26218 44092.267 44092.267 513.45433 513.45433 Loop time of 116.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.379 hours/ns, 8.579 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.26 | 116.26 | 116.26 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058853 | 0.058853 | 0.058853 | 0.0 | 0.05 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.22378 | 0.22378 | 0.22378 | 0.0 | 0.19 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357140.0 ave 357140 max 357140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357140 Ave neighs/atom = 89.285000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26218 267.26218 44092.267 44092.267 513.45433 513.45433 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78718 359.78718 Loop time of 116.341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.317 hours/ns, 8.595 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.12 | 116.12 | 116.12 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039363 | 0.039363 | 0.039363 | 0.0 | 0.03 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.14 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359132.0 ave 359132 max 359132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359132 Ave neighs/atom = 89.783000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78718 359.78718 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.667498 -41.667498 Loop time of 118.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.968 hours/ns, 8.426 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.46 | 118.46 | 118.46 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039175 | 0.039175 | 0.039175 | 0.0 | 0.03 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.14 Other | | 0.02023 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358894.0 ave 358894 max 358894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358894 Ave neighs/atom = 89.723500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.667498 -41.667498 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.9775 -295.9775 Loop time of 116.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.387 hours/ns, 8.577 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.31 | 116.31 | 116.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039213 | 0.039213 | 0.039213 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.22592 | 0.22592 | 0.22592 | 0.0 | 0.19 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358444.0 ave 358444 max 358444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358444 Ave neighs/atom = 89.611000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.611135227571, Press = -333.670467948173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.9775 -295.9775 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4826 2027.4826 Loop time of 114.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.745 hours/ns, 8.750 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.98 | 113.98 | 113.98 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039197 | 0.039197 | 0.039197 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.24263 | 0.24263 | 0.24263 | 0.0 | 0.21 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357794.0 ave 357794 max 357794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357794 Ave neighs/atom = 89.448500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.788199581249, Press = 6.1962408404079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4826 2027.4826 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9746 -2174.9746 Loop time of 118.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.019 hours/ns, 8.413 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.56 | 118.56 | 118.56 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038813 | 0.038813 | 0.038813 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.23555 | 0.23555 | 0.23555 | 0.0 | 0.20 Other | | 0.03897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359788.0 ave 359788 max 359788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359788 Ave neighs/atom = 89.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.017667416733, Press = 7.4224023445955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9746 -2174.9746 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30203 -104.30203 Loop time of 112.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.324 hours/ns, 8.868 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.5 | 112.5 | 112.5 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040866 | 0.040866 | 0.040866 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20718 | 0.20718 | 0.20718 | 0.0 | 0.18 Other | | 0.0195 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357162.0 ave 357162 max 357162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357162 Ave neighs/atom = 89.290500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.964957638949, Press = -22.1650615176753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30203 -104.30203 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80966 271.80966 44081.577 44081.577 584.34832 584.34832 Loop time of 117.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.641 hours/ns, 8.510 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.24 | 117.24 | 117.24 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059282 | 0.059282 | 0.059282 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16735 | 0.16735 | 0.16735 | 0.0 | 0.14 Other | | 0.03923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358060.0 ave 358060 max 358060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358060 Ave neighs/atom = 89.515000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.602523785384, Press = 1.69504199362092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80966 271.80966 44081.577 44081.577 584.34832 584.34832 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18343 278.18343 44139.015 44139.015 -1088.1255 -1088.1255 Loop time of 115.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.116 hours/ns, 8.649 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.35 | 115.35 | 115.35 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059761 | 0.059761 | 0.059761 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18772 | 0.18772 | 0.18772 | 0.0 | 0.16 Other | | 0.02438 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358362.0 ave 358362 max 358362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358362 Ave neighs/atom = 89.590500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.920791742177, Press = -2.82759434602149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18343 278.18343 44139.015 44139.015 -1088.1255 -1088.1255 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17786 265.17786 44083.794 44083.794 857.98729 857.98729 Loop time of 115.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.100 hours/ns, 8.654 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.27 | 115.27 | 115.27 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041071 | 0.041071 | 0.041071 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.23065 | 0.23065 | 0.23065 | 0.0 | 0.20 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358390.0 ave 358390 max 358390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358390 Ave neighs/atom = 89.597500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.111358913909, Press = -5.06885970830018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17786 265.17786 44083.794 44083.794 857.98729 857.98729 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93844 272.93844 44077.693 44077.693 626.48746 626.48746 Loop time of 117.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.603 hours/ns, 8.520 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.1 | 117.1 | 117.1 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044067 | 0.044067 | 0.044067 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.21055 | 0.21055 | 0.21055 | 0.0 | 0.18 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359146.0 ave 359146 max 359146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359146 Ave neighs/atom = 89.786500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.170095913389, Press = 6.06905431813898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93844 272.93844 44077.693 44077.693 626.48746 626.48746 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69305 277.69305 44168.988 44168.988 -2879.6377 -2879.6377 Loop time of 119.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.125 hours/ns, 8.386 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.01 | 119.01 | 119.01 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038936 | 0.038936 | 0.038936 | 0.0 | 0.03 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.1868 | 0.1868 | 0.1868 | 0.0 | 0.16 Other | | 0.01931 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358348.0 ave 358348 max 358348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358348 Ave neighs/atom = 89.587000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.041608722426, Press = -4.17417017497235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69305 277.69305 44168.988 44168.988 -2879.6377 -2879.6377 14000 -17520.902 -17520.902 -17661.441 -17661.441 271.8828 271.8828 44067.125 44067.125 971.67157 971.67157 Loop time of 118.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.990 hours/ns, 8.420 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.51 | 118.51 | 118.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038994 | 0.038994 | 0.038994 | 0.0 | 0.03 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.19099 | 0.19099 | 0.19099 | 0.0 | 0.16 Other | | 0.02187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356964.0 ave 356964 max 356964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356964 Ave neighs/atom = 89.241000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.838284733809, Press = -4.42982060645041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17520.902 -17520.902 -17661.441 -17661.441 271.8828 271.8828 44067.125 44067.125 971.67157 971.67157 15000 -17517.76 -17517.76 -17657.375 -17657.375 270.09604 270.09604 44096.823 44096.823 151.9787 151.9787 Loop time of 119.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.074 hours/ns, 8.399 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.82 | 118.82 | 118.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038861 | 0.038861 | 0.038861 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18686 | 0.18686 | 0.18686 | 0.0 | 0.16 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358410.0 ave 358410 max 358410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358410 Ave neighs/atom = 89.602500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.824917895305, Press = 1.52590074121731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17517.76 -17517.76 -17657.375 -17657.375 270.09604 270.09604 44096.823 44096.823 151.9787 151.9787 16000 -17513.577 -17513.577 -17658.038 -17658.038 279.46904 279.46904 44126.699 44126.699 -1048.8175 -1048.8175 Loop time of 121.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.808 hours/ns, 8.216 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.45 | 121.45 | 121.45 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039117 | 0.039117 | 0.039117 | 0.0 | 0.03 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.16 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358506.0 ave 358506 max 358506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358506 Ave neighs/atom = 89.626500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.766902941422, Press = -2.13145140966003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17513.577 -17513.577 -17658.038 -17658.038 279.46904 279.46904 44126.699 44126.699 -1048.8175 -1048.8175 17000 -17520.536 -17520.536 -17660.337 -17660.337 270.45502 270.45502 44076.734 44076.734 637.75323 637.75323 Loop time of 115.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.215 hours/ns, 8.623 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.71 | 115.71 | 115.71 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058777 | 0.058777 | 0.058777 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18733 | 0.18733 | 0.18733 | 0.0 | 0.16 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357884.0 ave 357884 max 357884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357884 Ave neighs/atom = 89.471000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.733387252516, Press = -2.6420619716023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17520.536 -17520.536 -17660.337 -17660.337 270.45502 270.45502 44076.734 44076.734 637.75323 637.75323 18000 -17514.947 -17514.947 -17657.566 -17657.566 275.90544 275.90544 44069.996 44069.996 1205.9789 1205.9789 Loop time of 119.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.331 hours/ns, 8.334 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.68 | 119.68 | 119.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038762 | 0.038762 | 0.038762 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24703 | 0.24703 | 0.24703 | 0.0 | 0.21 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358446.0 ave 358446 max 358446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358446 Ave neighs/atom = 89.611500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.662933240012, Press = 3.6415735893427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17514.947 -17514.947 -17657.566 -17657.566 275.90544 275.90544 44069.996 44069.996 1205.9789 1205.9789 19000 -17518.092 -17518.092 -17658.702 -17658.702 272.02006 272.02006 44151.376 44151.376 -2258.7464 -2258.7464 Loop time of 118.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.049 hours/ns, 8.405 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.73 | 118.73 | 118.73 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041783 | 0.041783 | 0.041783 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.14 Other | | 0.03933 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359172.0 ave 359172 max 359172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359172 Ave neighs/atom = 89.793000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.633520265943, Press = -2.12824512554539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17518.092 -17518.092 -17658.702 -17658.702 272.02006 272.02006 44151.376 44151.376 -2258.7464 -2258.7464 20000 -17515.43 -17515.43 -17655.874 -17655.874 271.69879 271.69879 44072.714 44072.714 1310.5992 1310.5992 Loop time of 114.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.817 hours/ns, 8.731 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.31 | 114.31 | 114.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038913 | 0.038913 | 0.038913 | 0.0 | 0.03 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.17511 | 0.17511 | 0.17511 | 0.0 | 0.15 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357052.0 ave 357052 max 357052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357052 Ave neighs/atom = 89.263000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.655368527706, Press = -1.99826734232292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17515.43 -17515.43 -17655.874 -17655.874 271.69879 271.69879 44072.714 44072.714 1310.5992 1310.5992 21000 -17514.956 -17514.956 -17659.429 -17659.429 279.49191 279.49191 44106.022 44106.022 -363.24917 -363.24917 Loop time of 114.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.793 hours/ns, 8.737 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.2 | 114.2 | 114.2 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050359 | 0.050359 | 0.050359 | 0.0 | 0.04 Output | 7.15e-05 | 7.15e-05 | 7.15e-05 | 0.0 | 0.00 Modify | 0.18952 | 0.18952 | 0.18952 | 0.0 | 0.17 Other | | 0.01966 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359472.0 ave 359472 max 359472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359472 Ave neighs/atom = 89.868000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.586188661723, Press = 1.14633894928435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17514.956 -17514.956 -17659.429 -17659.429 279.49191 279.49191 44106.022 44106.022 -363.24917 -363.24917 22000 -17519.629 -17519.629 -17659.702 -17659.702 270.98169 270.98169 44116.676 44116.676 -937.04605 -937.04605 Loop time of 120.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.354 hours/ns, 8.328 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.81 | 119.81 | 119.81 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03898 | 0.03898 | 0.03898 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.2066 | 0.2066 | 0.2066 | 0.0 | 0.17 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358178.0 ave 358178 max 358178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358178 Ave neighs/atom = 89.544500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.568531913915, Press = -1.47468784590077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17519.629 -17519.629 -17659.702 -17659.702 270.98169 270.98169 44116.676 44116.676 -937.04605 -937.04605 23000 -17513.287 -17513.287 -17656.392 -17656.392 276.84522 276.84522 44090.625 44090.625 544.7249 544.7249 Loop time of 115.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.146 hours/ns, 8.641 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.42 | 115.42 | 115.42 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059006 | 0.059006 | 0.059006 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22677 | 0.22677 | 0.22677 | 0.0 | 0.20 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357912.0 ave 357912 max 357912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357912 Ave neighs/atom = 89.478000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.6188190353, Press = -0.488008925728609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17513.287 -17513.287 -17656.392 -17656.392 276.84522 276.84522 44090.625 44090.625 544.7249 544.7249 24000 -17518.941 -17518.941 -17659.334 -17659.334 271.59914 271.59914 44103.341 44103.341 -373.59336 -373.59336 Loop time of 115.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.954 hours/ns, 8.693 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.81 | 114.81 | 114.81 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.14 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358946.0 ave 358946 max 358946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358946 Ave neighs/atom = 89.736500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.655350399233, Press = -0.120913071442516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17518.941 -17518.941 -17659.334 -17659.334 271.59914 271.59914 44103.341 44103.341 -373.59336 -373.59336 25000 -17514.634 -17514.634 -17655.645 -17655.645 272.79377 272.79377 44114.533 44114.533 -432.52377 -432.52377 Loop time of 111.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.902 hours/ns, 8.989 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.02 | 111.02 | 111.02 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038845 | 0.038845 | 0.038845 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16634 | 0.16634 | 0.16634 | 0.0 | 0.15 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358324.0 ave 358324 max 358324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358324 Ave neighs/atom = 89.581000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758913945361, Press = -1.33996574280895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17514.634 -17514.634 -17655.645 -17655.645 272.79377 272.79377 44114.533 44114.533 -432.52377 -432.52377 26000 -17513.54 -17513.54 -17653.754 -17653.754 271.2523 271.2523 44065.267 44065.267 1830.1436 1830.1436 Loop time of 107.706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.918 hours/ns, 9.285 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.48 | 107.48 | 107.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038988 | 0.038988 | 0.038988 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1685 | 0.1685 | 0.1685 | 0.0 | 0.16 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358530.0 ave 358530 max 358530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358530 Ave neighs/atom = 89.632500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.795220354166, Press = -0.68335554934247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17513.54 -17513.54 -17653.754 -17653.754 271.2523 271.2523 44065.267 44065.267 1830.1436 1830.1436 27000 -17519.315 -17519.315 -17659.938 -17659.938 272.04344 272.04344 44133.657 44133.657 -1719.3585 -1719.3585 Loop time of 108.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.248 hours/ns, 9.183 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.63 | 108.63 | 108.63 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060087 | 0.060087 | 0.060087 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18642 | 0.18642 | 0.18642 | 0.0 | 0.17 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359630.0 ave 359630 max 359630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359630 Ave neighs/atom = 89.907500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.871774456497, Press = 1.62916423984102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17519.315 -17519.315 -17659.938 -17659.938 272.04344 272.04344 44133.657 44133.657 -1719.3585 -1719.3585 28000 -17514.305 -17514.305 -17655.931 -17655.931 273.98643 273.98643 44115.535 44115.535 -497.67172 -497.67172 Loop time of 107.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.871 hours/ns, 9.299 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.31 | 107.31 | 107.31 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038805 | 0.038805 | 0.038805 | 0.0 | 0.04 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.15 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357976.0 ave 357976 max 357976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357976 Ave neighs/atom = 89.494000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.838742736468, Press = -2.84692218244054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17514.305 -17514.305 -17655.931 -17655.931 273.98643 273.98643 44115.535 44115.535 -497.67172 -497.67172 29000 -17515.33 -17515.33 -17655.512 -17655.512 271.19338 271.19338 44065.128 44065.128 1652.5415 1652.5415 Loop time of 111.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.904 hours/ns, 8.988 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.99 | 110.99 | 110.99 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039392 | 0.039392 | 0.039392 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20832 | 0.20832 | 0.20832 | 0.0 | 0.19 Other | | 0.0197 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358370.0 ave 358370 max 358370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358370 Ave neighs/atom = 89.592500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.837523617218, Press = -0.00876400775745649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17515.33 -17515.33 -17655.512 -17655.512 271.19338 271.19338 44065.128 44065.128 1652.5415 1652.5415 30000 -17516.44 -17516.44 -17656.946 -17656.946 271.81764 271.81764 44116.034 44116.034 -674.13802 -674.13802 Loop time of 100.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.031 hours/ns, 9.910 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.68 | 100.68 | 100.68 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039519 | 0.039519 | 0.039519 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.17 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359238.0 ave 359238 max 359238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359238 Ave neighs/atom = 89.809500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.917677570096, Press = 0.191090400830683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17516.44 -17516.44 -17656.946 -17656.946 271.81764 271.81764 44116.034 44116.034 -674.13802 -674.13802 31000 -17514.875 -17514.875 -17656.13 -17656.13 273.26672 273.26672 44101.659 44101.659 54.667676 54.667676 Loop time of 98.2278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.286 hours/ns, 10.180 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.004 | 98.004 | 98.004 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038685 | 0.038685 | 0.038685 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.17 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357954.0 ave 357954 max 357954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357954 Ave neighs/atom = 89.488500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.926184747106, Press = -0.885471642250282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17514.875 -17514.875 -17656.13 -17656.13 273.26672 273.26672 44101.659 44101.659 54.667676 54.667676 32000 -17518.481 -17518.481 -17658.741 -17658.741 271.34259 271.34259 44094.242 44094.242 -2.1032078 -2.1032078 Loop time of 99.4574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.627 hours/ns, 10.055 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.232 | 99.232 | 99.232 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039129 | 0.039129 | 0.039129 | 0.0 | 0.04 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.17 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358578.0 ave 358578 max 358578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358578 Ave neighs/atom = 89.644500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.919173129789, Press = -0.496887842603591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17518.481 -17518.481 -17658.741 -17658.741 271.34259 271.34259 44094.242 44094.242 -2.1032078 -2.1032078 33000 -17514.605 -17514.605 -17656.396 -17656.396 274.3039 274.3039 44112.28 44112.28 -434.99793 -434.99793 Loop time of 101.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.058 hours/ns, 9.900 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.78 | 100.78 | 100.78 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038492 | 0.038492 | 0.038492 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.17 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358606.0 ave 358606 max 358606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358606 Ave neighs/atom = 89.651500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.856052238917, Press = -0.646862451540485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17514.605 -17514.605 -17656.396 -17656.396 274.3039 274.3039 44112.28 44112.28 -434.99793 -434.99793 34000 -17517.62 -17517.62 -17657.317 -17657.317 270.25328 270.25328 44084.765 44084.765 642.20037 642.20037 Loop time of 101.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.285 hours/ns, 9.821 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.6 | 101.6 | 101.6 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038818 | 0.038818 | 0.038818 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 0.16 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358450.0 ave 358450 max 358450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358450 Ave neighs/atom = 89.612500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.874845843781, Press = -0.731175822800451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17517.62 -17517.62 -17657.317 -17657.317 270.25328 270.25328 44084.765 44084.765 642.20037 642.20037 35000 -17512.424 -17512.424 -17654.368 -17654.368 274.60103 274.60103 44110.542 44110.542 -126.65665 -126.65665 Loop time of 101.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.088 hours/ns, 9.890 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.87 | 100.87 | 100.87 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05911 | 0.05911 | 0.05911 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.16 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358550.0 ave 358550 max 358550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358550 Ave neighs/atom = 89.637500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.880356530063, Press = 0.585999503642104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17512.424 -17512.424 -17654.368 -17654.368 274.60103 274.60103 44110.542 44110.542 -126.65665 -126.65665 36000 -17515.626 -17515.626 -17657.017 -17657.017 273.52949 273.52949 44131.87 44131.87 -1235.7697 -1235.7697 Loop time of 99.9283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.758 hours/ns, 10.007 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.704 | 99.704 | 99.704 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.17 Other | | 0.01908 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358796.0 ave 358796 max 358796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358796 Ave neighs/atom = 89.699000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.898108193778, Press = -1.68428070678379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17515.626 -17515.626 -17657.017 -17657.017 273.52949 273.52949 44131.87 44131.87 -1235.7697 -1235.7697 37000 -17519.485 -17519.485 -17659.071 -17659.071 270.03734 270.03734 44046.421 44046.421 2077.9807 2077.9807 Loop time of 98.9814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.495 hours/ns, 10.103 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.698 | 98.698 | 98.698 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059108 | 0.059108 | 0.059108 | 0.0 | 0.06 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.20523 | 0.20523 | 0.20523 | 0.0 | 0.21 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357810.0 ave 357810 max 357810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357810 Ave neighs/atom = 89.452500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.894991502465, Press = -0.676966353502031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17519.485 -17519.485 -17659.071 -17659.071 270.03734 270.03734 44046.421 44046.421 2077.9807 2077.9807 38000 -17515.545 -17515.545 -17657.067 -17657.067 273.78424 273.78424 44122.645 44122.645 -922.2063 -922.2063 Loop time of 100.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.808 hours/ns, 9.989 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.883 | 99.883 | 99.883 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039198 | 0.039198 | 0.039198 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16644 | 0.16644 | 0.16644 | 0.0 | 0.17 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358778.0 ave 358778 max 358778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358778 Ave neighs/atom = 89.694500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.885999888609, Press = 0.724618237567253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17515.545 -17515.545 -17657.067 -17657.067 273.78424 273.78424 44122.645 44122.645 -922.2063 -922.2063 39000 -17516.13 -17516.13 -17656.671 -17656.671 271.88736 271.88736 44106.719 44106.719 -159.84035 -159.84035 Loop time of 99.4073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.613 hours/ns, 10.060 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.161 | 99.161 | 99.161 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039236 | 0.039236 | 0.039236 | 0.0 | 0.04 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.18744 | 0.18744 | 0.18744 | 0.0 | 0.19 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358048.0 ave 358048 max 358048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358048 Ave neighs/atom = 89.512000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.891580210181, Press = -1.16029322045064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17516.13 -17516.13 -17656.671 -17656.671 271.88736 271.88736 44106.719 44106.719 -159.84035 -159.84035 40000 -17513.702 -17513.702 -17656.116 -17656.116 275.50946 275.50946 44090.499 44090.499 532.39727 532.39727 Loop time of 98.9674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.491 hours/ns, 10.104 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.743 | 98.743 | 98.743 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038976 | 0.038976 | 0.038976 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.17 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358058.0 ave 358058 max 358058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358058 Ave neighs/atom = 89.514500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.911479920123, Press = -0.478150568487919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17513.702 -17513.702 -17656.116 -17656.116 275.50946 275.50946 44090.499 44090.499 532.39727 532.39727 41000 -17517.718 -17517.718 -17656.733 -17656.733 268.93293 268.93293 44097.364 44097.364 152.30976 152.30976 Loop time of 99.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.710 hours/ns, 10.025 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.53 | 99.53 | 99.53 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039145 | 0.039145 | 0.039145 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.17 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358554.0 ave 358554 max 358554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358554 Ave neighs/atom = 89.638500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.916786663907, Press = 0.0251421205199402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17517.718 -17517.718 -17656.733 -17656.733 268.93293 268.93293 44097.364 44097.364 152.30976 152.30976 42000 -17517.703 -17517.703 -17656.097 -17656.097 267.73143 267.73143 44121.109 44121.109 -878.78036 -878.78036 Loop time of 100.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.787 hours/ns, 9.997 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.781 | 99.781 | 99.781 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038622 | 0.038622 | 0.038622 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.19411 | 0.19411 | 0.19411 | 0.0 | 0.19 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358526.0 ave 358526 max 358526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358526 Ave neighs/atom = 89.631500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.914333329598, Press = -1.18283013617659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17517.703 -17517.703 -17656.097 -17656.097 267.73143 267.73143 44121.109 44121.109 -878.78036 -878.78036 43000 -17515.142 -17515.142 -17654.889 -17654.889 270.3502 270.3502 44053.547 44053.547 2126.8534 2126.8534 Loop time of 99.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.774 hours/ns, 10.001 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.76 | 99.76 | 99.76 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03883 | 0.03883 | 0.03883 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.17 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358426.0 ave 358426 max 358426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358426 Ave neighs/atom = 89.606500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.873251757854, Press = -0.732030669572546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17515.142 -17515.142 -17654.889 -17654.889 270.3502 270.3502 44053.547 44053.547 2126.8534 2126.8534 44000 -17519.128 -17519.128 -17658.189 -17658.189 269.02324 269.02324 44115.852 44115.852 -815.59357 -815.59357 Loop time of 99.7932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.720 hours/ns, 10.021 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.57 | 99.57 | 99.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03894 | 0.03894 | 0.03894 | 0.0 | 0.04 Output | 7.76e-05 | 7.76e-05 | 7.76e-05 | 0.0 | 0.00 Modify | 0.16558 | 0.16558 | 0.16558 | 0.0 | 0.17 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359630.0 ave 359630 max 359630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359630 Ave neighs/atom = 89.907500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.89335178448, Press = 0.774150091462691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17519.128 -17519.128 -17658.189 -17658.189 269.02324 269.02324 44115.852 44115.852 -815.59357 -815.59357 45000 -17514.024 -17514.024 -17654.937 -17654.937 272.60703 272.60703 44114.548 44114.548 -308.35438 -308.35438 Loop time of 101.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.274 hours/ns, 9.825 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.51 | 101.51 | 101.51 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074952 | 0.074952 | 0.074952 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18569 | 0.18569 | 0.18569 | 0.0 | 0.18 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358108.0 ave 358108 max 358108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358108 Ave neighs/atom = 89.527000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.868611030604, Press = -1.50276973875018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17514.024 -17514.024 -17654.937 -17654.937 272.60703 272.60703 44114.548 44114.548 -308.35438 -308.35438 46000 -17519.012 -17519.012 -17656.257 -17656.257 265.50954 265.50954 44072.95 44072.95 1140.1396 1140.1396 Loop time of 101.137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.094 hours/ns, 9.888 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.91 | 100.91 | 100.91 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038863 | 0.038863 | 0.038863 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.17 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358330.0 ave 358330 max 358330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358330 Ave neighs/atom = 89.582500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.847263006337, Press = -0.307421279328656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17519.012 -17519.012 -17656.257 -17656.257 265.50954 265.50954 44072.95 44072.95 1140.1396 1140.1396 47000 -17513.449 -17513.449 -17654.335 -17654.335 272.55454 272.55454 44109.885 44109.885 -138.38173 -138.38173 Loop time of 99.4888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.636 hours/ns, 10.051 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.263 | 99.263 | 99.263 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038223 | 0.038223 | 0.038223 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16826 | 0.16826 | 0.16826 | 0.0 | 0.17 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359154.0 ave 359154 max 359154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359154 Ave neighs/atom = 89.788500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.829325556704, Press = -0.206102598596027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17513.449 -17513.449 -17654.335 -17654.335 272.55454 272.55454 44109.885 44109.885 -138.38173 -138.38173 48000 -17512.007 -17512.007 -17656.908 -17656.908 280.32168 280.32168 44106.904 44106.904 -241.05796 -241.05796 Loop time of 100.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.782 hours/ns, 9.999 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.771 | 99.771 | 99.771 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038739 | 0.038739 | 0.038739 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1855 | 0.1855 | 0.1855 | 0.0 | 0.19 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358776.0 ave 358776 max 358776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358776 Ave neighs/atom = 89.694000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.834130440622, Press = -0.754338690629083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17512.007 -17512.007 -17656.908 -17656.908 280.32168 280.32168 44106.904 44106.904 -241.05796 -241.05796 49000 -17516.928 -17516.928 -17657.17 -17657.17 271.30639 271.30639 44099.488 44099.488 -11.903644 -11.903644 Loop time of 99.1584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.544 hours/ns, 10.085 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.914 | 98.914 | 98.914 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1868 | 0.1868 | 0.1868 | 0.0 | 0.19 Other | | 0.01952 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358448.0 ave 358448 max 358448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358448 Ave neighs/atom = 89.612000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.875688352407, Press = -0.565991945490913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17516.928 -17516.928 -17657.17 -17657.17 271.30639 271.30639 44099.488 44099.488 -11.903644 -11.903644 50000 -17510.606 -17510.606 -17653.739 -17653.739 276.90061 276.90061 44097.678 44097.678 510.6316 510.6316 Loop time of 100.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.891 hours/ns, 9.960 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.16 | 100.16 | 100.16 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038955 | 0.038955 | 0.038955 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18618 | 0.18618 | 0.18618 | 0.0 | 0.19 Other | | 0.02214 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358254.0 ave 358254 max 358254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358254 Ave neighs/atom = 89.563500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.91389298417, Press = -0.605169801921491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17510.606 -17510.606 -17653.739 -17653.739 276.90061 276.90061 44097.678 44097.678 510.6316 510.6316 51000 -17516.54 -17516.54 -17659.158 -17659.158 275.90292 275.90292 44098.189 44098.189 -74.535014 -74.535014 Loop time of 99.7212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.700 hours/ns, 10.028 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.479 | 99.479 | 99.479 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038283 | 0.038283 | 0.038283 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18508 | 0.18508 | 0.18508 | 0.0 | 0.19 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358500.0 ave 358500 max 358500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358500 Ave neighs/atom = 89.625000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.935559596708, Press = -0.230175715493913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17516.54 -17516.54 -17659.158 -17659.158 275.90292 275.90292 44098.189 44098.189 -74.535014 -74.535014 52000 -17515.111 -17515.111 -17655.416 -17655.416 271.43018 271.43018 44123.392 44123.392 -794.8212 -794.8212 Loop time of 100.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.827 hours/ns, 9.982 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.934 | 99.934 | 99.934 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038651 | 0.038651 | 0.038651 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.1862 | 0.1862 | 0.1862 | 0.0 | 0.19 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357702.0 ave 357702 max 357702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357702 Ave neighs/atom = 89.425500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.930931298683, Press = -0.713417014586802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17515.111 -17515.111 -17655.416 -17655.416 271.43018 271.43018 44123.392 44123.392 -794.8212 -794.8212 53000 -17513.721 -17513.721 -17657.172 -17657.172 277.51596 277.51596 44071.244 44071.244 1259.0495 1259.0495 Loop time of 99.8589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.739 hours/ns, 10.014 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.633 | 99.633 | 99.633 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039162 | 0.039162 | 0.039162 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16736 | 0.16736 | 0.16736 | 0.0 | 0.17 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358068.0 ave 358068 max 358068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358068 Ave neighs/atom = 89.517000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.974932075179, Press = -1.18686590336151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17513.721 -17513.721 -17657.172 -17657.172 277.51596 277.51596 44071.244 44071.244 1259.0495 1259.0495 54000 -17515.903 -17515.903 -17659.213 -17659.213 277.24201 277.24201 44091.364 44091.364 227.59255 227.59255 Loop time of 100.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.921 hours/ns, 9.949 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.24 | 100.24 | 100.24 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059206 | 0.059206 | 0.059206 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.19605 | 0.19605 | 0.19605 | 0.0 | 0.20 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358644.0 ave 358644 max 358644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358644 Ave neighs/atom = 89.661000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.991443805248, Press = 0.730683486977235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17515.903 -17515.903 -17659.213 -17659.213 277.24201 277.24201 44091.364 44091.364 227.59255 227.59255 55000 -17517.807 -17517.807 -17658.09 -17658.09 271.38804 271.38804 44137.834 44137.834 -1676.7551 -1676.7551 Loop time of 99.0949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.526 hours/ns, 10.091 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.851 | 98.851 | 98.851 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058829 | 0.058829 | 0.058829 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16612 | 0.16612 | 0.16612 | 0.0 | 0.17 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358100.0 ave 358100 max 358100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358100 Ave neighs/atom = 89.525000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.99351882893, Press = -0.899931075993596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17517.807 -17517.807 -17658.09 -17658.09 271.38804 271.38804 44137.834 44137.834 -1676.7551 -1676.7551 56000 -17515.716 -17515.716 -17657.649 -17657.649 274.5799 274.5799 44081.285 44081.285 776.33882 776.33882 Loop time of 100.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.928 hours/ns, 9.946 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.31 | 100.31 | 100.31 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.17 Other | | 0.01908 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357336.0 ave 357336 max 357336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357336 Ave neighs/atom = 89.334000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.994561387228, Press = -0.687606759435447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17515.716 -17515.716 -17657.649 -17657.649 274.5799 274.5799 44081.285 44081.285 776.33882 776.33882 57000 -17518.164 -17518.164 -17660.175 -17660.175 274.73059 274.73059 44097.819 44097.819 -192.71803 -192.71803 Loop time of 99.8793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.744 hours/ns, 10.012 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.634 | 99.634 | 99.634 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038621 | 0.038621 | 0.038621 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18718 | 0.18718 | 0.18718 | 0.0 | 0.19 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358548.0 ave 358548 max 358548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358548 Ave neighs/atom = 89.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.996651002021, Press = -0.266053044226074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17518.164 -17518.164 -17660.175 -17660.175 274.73059 274.73059 44097.819 44097.819 -192.71803 -192.71803 58000 -17514.194 -17514.194 -17658.315 -17658.315 278.81204 278.81204 44105.97 44105.97 -298.42499 -298.42499 Loop time of 100.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.884 hours/ns, 9.962 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.11 | 100.11 | 100.11 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060217 | 0.060217 | 0.060217 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 0.19 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357982.0 ave 357982 max 357982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357982 Ave neighs/atom = 89.495500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.984079498236, Press = -0.63885912190503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17514.194 -17514.194 -17658.315 -17658.315 278.81204 278.81204 44105.97 44105.97 -298.42499 -298.42499 59000 -17519.087 -17519.087 -17658.177 -17658.177 269.07831 269.07831 44085.189 44085.189 433.21923 433.21923 Loop time of 101.099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.083 hours/ns, 9.891 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.85 | 100.85 | 100.85 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038701 | 0.038701 | 0.038701 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18806 | 0.18806 | 0.18806 | 0.0 | 0.19 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357962.0 ave 357962 max 357962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357962 Ave neighs/atom = 89.490500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965562563116, Press = -0.365672696205494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17519.087 -17519.087 -17658.177 -17658.177 269.07831 269.07831 44085.189 44085.189 433.21923 433.21923 60000 -17513.612 -17513.612 -17655.983 -17655.983 275.42754 275.42754 44116.291 44116.291 -597.37904 -597.37904 Loop time of 93.8808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.078 hours/ns, 10.652 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.659 | 93.659 | 93.659 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16478 | 0.16478 | 0.16478 | 0.0 | 0.18 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358632.0 ave 358632 max 358632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358632 Ave neighs/atom = 89.658000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.971863134937, Press = -0.520591322488197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17513.612 -17513.612 -17655.983 -17655.983 275.42754 275.42754 44116.291 44116.291 -597.37904 -597.37904 61000 -17522.262 -17522.262 -17661.05 -17661.05 268.49549 268.49549 44077.921 44077.921 482.02807 482.02807 Loop time of 93.8603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.072 hours/ns, 10.654 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.637 | 93.637 | 93.637 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038466 | 0.038466 | 0.038466 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16557 | 0.16557 | 0.16557 | 0.0 | 0.18 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358622.0 ave 358622 max 358622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358622 Ave neighs/atom = 89.655500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.956036821168, Press = -0.697310900904573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17522.262 -17522.262 -17661.05 -17661.05 268.49549 268.49549 44077.921 44077.921 482.02807 482.02807 62000 -17515.921 -17515.921 -17656.657 -17656.657 272.26285 272.26285 44100.417 44100.417 13.125794 13.125794 Loop time of 93.5919 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 25.998 hours/ns, 10.685 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.367 | 93.367 | 93.367 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039077 | 0.039077 | 0.039077 | 0.0 | 0.04 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.18 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358284.0 ave 358284 max 358284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358284 Ave neighs/atom = 89.571000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.940791594741, Press = -0.0323552055346585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17515.921 -17515.921 -17656.657 -17656.657 272.26285 272.26285 44100.417 44100.417 13.125794 13.125794 63000 -17515.818 -17515.818 -17654.312 -17654.312 267.9265 267.9265 44141.723 44141.723 -1498.2857 -1498.2857 Loop time of 93.9688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.919 ns/day, 26.102 hours/ns, 10.642 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.744 | 93.744 | 93.744 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038606 | 0.038606 | 0.038606 | 0.0 | 0.04 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 0.18 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358328.0 ave 358328 max 358328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358328 Ave neighs/atom = 89.582000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.932651888825, Press = -0.96361284360343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17515.818 -17515.818 -17654.312 -17654.312 267.9265 267.9265 44141.723 44141.723 -1498.2857 -1498.2857 64000 -17516.528 -17516.528 -17657.862 -17657.862 273.4201 273.4201 44047.974 44047.974 2064.9737 2064.9737 Loop time of 93.7775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.049 hours/ns, 10.664 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.554 | 93.554 | 93.554 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038664 | 0.038664 | 0.038664 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.18 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357952.0 ave 357952 max 357952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357952 Ave neighs/atom = 89.488000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939445232154, Press = -0.752096620054819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17516.528 -17516.528 -17657.862 -17657.862 273.4201 273.4201 44047.974 44047.974 2064.9737 2064.9737 65000 -17517.793 -17517.793 -17659.795 -17659.795 274.71216 274.71216 44114.014 44114.014 -862.3931 -862.3931 Loop time of 93.8989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.083 hours/ns, 10.650 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.671 | 93.671 | 93.671 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038583 | 0.038583 | 0.038583 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.18 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359172.0 ave 359172 max 359172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359172 Ave neighs/atom = 89.793000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.934484319186, Press = 0.176356149384222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17517.793 -17517.793 -17659.795 -17659.795 274.71216 274.71216 44114.014 44114.014 -862.3931 -862.3931 66000 -17514.699 -17514.699 -17655.641 -17655.641 272.66261 272.66261 44122.865 44122.865 -760.59502 -760.59502 Loop time of 93.8187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.061 hours/ns, 10.659 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.596 | 93.596 | 93.596 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03888 | 0.03888 | 0.03888 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16505 | 0.16505 | 0.16505 | 0.0 | 0.18 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357852.0 ave 357852 max 357852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357852 Ave neighs/atom = 89.463000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.946752343449, Press = -1.04400222364677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17514.699 -17514.699 -17655.641 -17655.641 272.66261 272.66261 44122.865 44122.865 -760.59502 -760.59502 67000 -17511.255 -17511.255 -17655.134 -17655.134 278.34324 278.34324 44066.165 44066.165 1706.4499 1706.4499 Loop time of 93.6475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 26.013 hours/ns, 10.678 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.423 | 93.423 | 93.423 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038823 | 0.038823 | 0.038823 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.18 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358376.0 ave 358376 max 358376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358376 Ave neighs/atom = 89.594000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44100.4488129067 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0