# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315671682358*${_u_distance} variable latticeconst_converted equal 3.613315671682358*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331567168236 Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6305927869 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*1*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6305927869*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6305927869 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47175.631 47175.631 3899.0454 3899.0454 1000 -13799.515 -13799.515 -13981.449 -13981.449 351.96323 351.96323 47886.176 47886.176 4078.957 4078.957 Loop time of 83.2892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.136 hours/ns, 12.006 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.919 | 82.919 | 82.919 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03827 | 0.03827 | 0.03827 | 0.0 | 0.05 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.29363 | 0.29363 | 0.29363 | 0.0 | 0.35 Other | | 0.03848 | | | 0.05 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13799.515 -13799.515 -13981.449 -13981.449 351.96323 351.96323 47886.176 47886.176 4078.957 4078.957 2000 -13821.784 -13821.784 -13983.489 -13983.489 312.82839 312.82839 47996.794 47996.794 -1665.6714 -1665.6714 Loop time of 86.5581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.044 hours/ns, 11.553 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.264 | 86.264 | 86.264 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038075 | 0.038075 | 0.038075 | 0.0 | 0.04 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.23783 | 0.23783 | 0.23783 | 0.0 | 0.27 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343688.0 ave 343688 max 343688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343688 Ave neighs/atom = 85.922000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13821.784 -13821.784 -13983.489 -13983.489 312.82839 312.82839 47996.794 47996.794 -1665.6714 -1665.6714 3000 -13807.469 -13807.469 -13981.764 -13981.764 337.18566 337.18566 47973.247 47973.247 22.771732 22.771732 Loop time of 85.6435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.790 hours/ns, 11.676 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.373 | 85.373 | 85.373 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053914 | 0.053914 | 0.053914 | 0.0 | 0.06 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.19797 | 0.19797 | 0.19797 | 0.0 | 0.23 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343530.0 ave 343530 max 343530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343530 Ave neighs/atom = 85.882500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13807.469 -13807.469 -13981.764 -13981.764 337.18566 337.18566 47973.247 47973.247 22.771732 22.771732 4000 -13821.582 -13821.582 -13989.11 -13989.11 324.09414 324.09414 47943.131 47943.131 -162.36743 -162.36743 Loop time of 83.1058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.085 hours/ns, 12.033 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.816 | 82.816 | 82.816 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053303 | 0.053303 | 0.053303 | 0.0 | 0.06 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.21789 | 0.21789 | 0.21789 | 0.0 | 0.26 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343492.0 ave 343492 max 343492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343492 Ave neighs/atom = 85.873000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13821.582 -13821.582 -13989.11 -13989.11 324.09414 324.09414 47943.131 47943.131 -162.36743 -162.36743 5000 -13806.504 -13806.504 -13983.916 -13983.916 343.2171 343.2171 47988.611 47988.611 -1205.2974 -1205.2974 Loop time of 82.8614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.017 hours/ns, 12.068 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.547 | 82.547 | 82.547 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097967 | 0.097967 | 0.097967 | 0.0 | 0.12 Output | 7.09e-05 | 7.09e-05 | 7.09e-05 | 0.0 | 0.00 Modify | 0.19752 | 0.19752 | 0.19752 | 0.0 | 0.24 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343602.0 ave 343602 max 343602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343602 Ave neighs/atom = 85.900500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 341.157137201093, Press = 1030.24465061205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13806.504 -13806.504 -13983.916 -13983.916 343.2171 343.2171 47988.611 47988.611 -1205.2974 -1205.2974 6000 -13816.479 -13816.479 -13984.114 -13984.114 324.3 324.3 47908.261 47908.261 2277.496 2277.496 Loop time of 82.9955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.054 hours/ns, 12.049 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.719 | 82.719 | 82.719 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058598 | 0.058598 | 0.058598 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.19961 | 0.19961 | 0.19961 | 0.0 | 0.24 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343626.0 ave 343626 max 343626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343626 Ave neighs/atom = 85.906500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.251815451269, Press = 62.4140034763397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13816.479 -13816.479 -13984.114 -13984.114 324.3 324.3 47908.261 47908.261 2277.496 2277.496 7000 -13812.345 -13812.345 -13987.422 -13987.422 338.69853 338.69853 47958.185 47958.185 -263.43903 -263.43903 Loop time of 81.8021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.723 hours/ns, 12.225 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.47 | 81.47 | 81.47 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058413 | 0.058413 | 0.058413 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22478 | 0.22478 | 0.22478 | 0.0 | 0.27 Other | | 0.04859 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343780.0 ave 343780 max 343780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343780 Ave neighs/atom = 85.945000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.517421231875, Press = 25.31563556591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13812.345 -13812.345 -13987.422 -13987.422 338.69853 338.69853 47958.185 47958.185 -263.43903 -263.43903 8000 -13819.386 -13819.386 -13986.96 -13986.96 324.18229 324.18229 47923.162 47923.162 1149.3539 1149.3539 Loop time of 85.9294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.869 hours/ns, 11.637 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.477 | 85.477 | 85.477 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078262 | 0.078262 | 0.078262 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.31611 | 0.31611 | 0.31611 | 0.0 | 0.37 Other | | 0.05851 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343552.0 ave 343552 max 343552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343552 Ave neighs/atom = 85.888000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.106009476563, Press = 36.3334349256473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13819.386 -13819.386 -13986.96 -13986.96 324.18229 324.18229 47923.162 47923.162 1149.3539 1149.3539 9000 -13811.872 -13811.872 -13984.378 -13984.378 333.72428 333.72428 47976.891 47976.891 -677.93852 -677.93852 Loop time of 85.4997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.750 hours/ns, 11.696 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.106 | 85.106 | 85.106 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11795 | 0.11795 | 0.11795 | 0.0 | 0.14 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.2372 | 0.2372 | 0.2372 | 0.0 | 0.28 Other | | 0.0385 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343594.0 ave 343594 max 343594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343594 Ave neighs/atom = 85.898500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.881557229905, Press = 10.2485481081154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13811.872 -13811.872 -13984.378 -13984.378 333.72428 333.72428 47976.891 47976.891 -677.93852 -677.93852 10000 -13820.268 -13820.268 -13988.637 -13988.637 325.72128 325.72128 47923.899 47923.899 904.46217 904.46217 Loop time of 80.1768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.271 hours/ns, 12.472 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.896 | 79.896 | 79.896 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038152 | 0.038152 | 0.038152 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.22429 | 0.22429 | 0.22429 | 0.0 | 0.28 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343532.0 ave 343532 max 343532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343532 Ave neighs/atom = 85.883000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.59392381955, Press = 15.1270653846108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13820.268 -13820.268 -13988.637 -13988.637 325.72128 325.72128 47923.899 47923.899 904.46217 904.46217 11000 -13811.693 -13811.693 -13984.266 -13984.266 333.85304 333.85304 47945.528 47945.528 858.56471 858.56471 Loop time of 74.4125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.670 hours/ns, 13.439 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.081 | 74.081 | 74.081 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058014 | 0.058014 | 0.058014 | 0.0 | 0.08 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.2348 | 0.2348 | 0.2348 | 0.0 | 0.32 Other | | 0.03884 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343598.0 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.899500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.612389511189, Press = 6.57152134213129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13811.693 -13811.693 -13984.266 -13984.266 333.85304 333.85304 47945.528 47945.528 858.56471 858.56471 12000 -13816.376 -13816.376 -13987.185 -13987.185 330.44218 330.44218 48011.353 48011.353 -2664.107 -2664.107 Loop time of 78.2199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.728 hours/ns, 12.784 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.93 | 77.93 | 77.93 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037976 | 0.037976 | 0.037976 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.20391 | 0.20391 | 0.20391 | 0.0 | 0.26 Other | | 0.0484 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343534.0 ave 343534 max 343534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343534 Ave neighs/atom = 85.883500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.46360304042, Press = 15.4432976902953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13816.376 -13816.376 -13987.185 -13987.185 330.44218 330.44218 48011.353 48011.353 -2664.107 -2664.107 13000 -13815.494 -13815.494 -13983.609 -13983.609 325.22953 325.22953 47959.547 47959.547 241.53758 241.53758 Loop time of 77.5892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.254 | 77.254 | 77.254 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041569 | 0.041569 | 0.041569 | 0.0 | 0.05 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.27497 | 0.27497 | 0.27497 | 0.0 | 0.35 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343436.0 ave 343436 max 343436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343436 Ave neighs/atom = 85.859000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.579847707113, Press = 13.8862382991224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13815.494 -13815.494 -13983.609 -13983.609 325.22953 325.22953 47959.547 47959.547 241.53758 241.53758 14000 -13807.605 -13807.605 -13985.713 -13985.713 344.56162 344.56162 47963.849 47963.849 -225.72948 -225.72948 Loop time of 80.2635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.295 hours/ns, 12.459 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.876 | 79.876 | 79.876 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038422 | 0.038422 | 0.038422 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.28832 | 0.28832 | 0.28832 | 0.0 | 0.36 Other | | 0.06062 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343602.0 ave 343602 max 343602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343602 Ave neighs/atom = 85.900500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865831144546, Press = 3.39121031110067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13807.605 -13807.605 -13985.713 -13985.713 344.56162 344.56162 47963.849 47963.849 -225.72948 -225.72948 15000 -13814.495 -13814.495 -13984.551 -13984.551 328.9844 328.9844 47933.43 47933.43 1157.7809 1157.7809 Loop time of 72.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.148 hours/ns, 13.787 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.222 | 72.222 | 72.222 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037971 | 0.037971 | 0.037971 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.23289 | 0.23289 | 0.23289 | 0.0 | 0.32 Other | | 0.03845 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343558.0 ave 343558 max 343558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343558 Ave neighs/atom = 85.889500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.778931430943, Press = 8.72063815512894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13814.495 -13814.495 -13984.551 -13984.551 328.9844 328.9844 47933.43 47933.43 1157.7809 1157.7809 16000 -13810.401 -13810.401 -13980.778 -13980.778 329.60458 329.60458 48016.628 48016.628 -1921.9827 -1921.9827 Loop time of 73.528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.424 hours/ns, 13.600 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.239 | 73.239 | 73.239 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055653 | 0.055653 | 0.055653 | 0.0 | 0.08 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.21471 | 0.21471 | 0.21471 | 0.0 | 0.29 Other | | 0.01906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343640.0 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.910000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.888772266386, Press = 14.2086609506641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13810.401 -13810.401 -13980.778 -13980.778 329.60458 329.60458 48016.628 48016.628 -1921.9827 -1921.9827 17000 -13815.798 -13815.798 -13985.669 -13985.669 328.62745 328.62745 47918.709 47918.709 1646.0445 1646.0445 Loop time of 74.5778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.716 hours/ns, 13.409 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.326 | 74.326 | 74.326 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038469 | 0.038469 | 0.038469 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.19542 | 0.19542 | 0.19542 | 0.0 | 0.26 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343492.0 ave 343492 max 343492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343492 Ave neighs/atom = 85.873000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.876348827467, Press = 5.85233711052348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13815.798 -13815.798 -13985.669 -13985.669 328.62745 328.62745 47918.709 47918.709 1646.0445 1646.0445 18000 -13810.319 -13810.319 -13982.942 -13982.942 333.95106 333.95106 48034.135 48034.135 -2958.6061 -2958.6061 Loop time of 75.2785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.911 hours/ns, 13.284 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.017 | 75.017 | 75.017 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038433 | 0.038433 | 0.038433 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.20427 | 0.20427 | 0.20427 | 0.0 | 0.27 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343632.0 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.962249821151, Press = 3.12774500544444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13810.319 -13810.319 -13982.942 -13982.942 333.95106 333.95106 48034.135 48034.135 -2958.6061 -2958.6061 19000 -13823.222 -13823.222 -13989.566 -13989.566 321.80552 321.80552 47923.96 47923.96 682.9477 682.9477 Loop time of 67.5406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.761 hours/ns, 14.806 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.274 | 67.274 | 67.274 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05871 | 0.05871 | 0.05871 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 0.25 Other | | 0.03844 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343420.0 ave 343420 max 343420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343420 Ave neighs/atom = 85.855000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.875950514816, Press = 7.30485319486078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13823.222 -13823.222 -13989.566 -13989.566 321.80552 321.80552 47923.96 47923.96 682.9477 682.9477 20000 -13811.428 -13811.428 -13985.566 -13985.566 336.88037 336.88037 47984.548 47984.548 -1379.8486 -1379.8486 Loop time of 65.9278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.313 hours/ns, 15.168 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.705 | 65.705 | 65.705 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037949 | 0.037949 | 0.037949 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16616 | 0.16616 | 0.16616 | 0.0 | 0.25 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343634.0 ave 343634 max 343634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343634 Ave neighs/atom = 85.908500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.810403803627, Press = 2.23391551227359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13811.428 -13811.428 -13985.566 -13985.566 336.88037 336.88037 47984.548 47984.548 -1379.8486 -1379.8486 21000 -13808.71 -13808.71 -13982.582 -13982.582 336.36829 336.36829 47944.227 47944.227 1268.2877 1268.2877 Loop time of 69.5824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.328 hours/ns, 14.371 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.343 | 69.343 | 69.343 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037779 | 0.037779 | 0.037779 | 0.0 | 0.05 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.18302 | 0.18302 | 0.18302 | 0.0 | 0.26 Other | | 0.01837 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343626.0 ave 343626 max 343626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343626 Ave neighs/atom = 85.906500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.74259804131, Press = 6.54435028522413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13808.71 -13808.71 -13982.582 -13982.582 336.36829 336.36829 47944.227 47944.227 1268.2877 1268.2877 22000 -13814.105 -13814.105 -13983.913 -13983.913 328.50429 328.50429 48005.223 48005.223 -1828.6173 -1828.6173 Loop time of 66.9164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.588 hours/ns, 14.944 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.625 | 66.625 | 66.625 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058149 | 0.058149 | 0.058149 | 0.0 | 0.09 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.2149 | 0.2149 | 0.2149 | 0.0 | 0.32 Other | | 0.01851 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343572.0 ave 343572 max 343572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343572 Ave neighs/atom = 85.893000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.740151199173, Press = 3.87252903044992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13814.105 -13814.105 -13983.913 -13983.913 328.50429 328.50429 48005.223 48005.223 -1828.6173 -1828.6173 23000 -13811.482 -13811.482 -13983.606 -13983.606 332.98576 332.98576 47983.714 47983.714 -852.49099 -852.49099 Loop time of 63.4616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.628 hours/ns, 15.758 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.202 | 63.202 | 63.202 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037949 | 0.037949 | 0.037949 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20351 | 0.20351 | 0.20351 | 0.0 | 0.32 Other | | 0.01843 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343500.0 ave 343500 max 343500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343500 Ave neighs/atom = 85.875000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.713782111347, Press = 0.767913878129877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13811.482 -13811.482 -13983.606 -13983.606 332.98576 332.98576 47983.714 47983.714 -852.49099 -852.49099 24000 -13815.191 -13815.191 -13988.493 -13988.493 335.26409 335.26409 47938.074 47938.074 330.31654 330.31654 Loop time of 64.6723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.965 hours/ns, 15.463 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.405 | 64.405 | 64.405 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046298 | 0.046298 | 0.046298 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.20304 | 0.20304 | 0.20304 | 0.0 | 0.31 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343530.0 ave 343530 max 343530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343530 Ave neighs/atom = 85.882500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.658763880358, Press = 4.45043061038519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13815.191 -13815.191 -13988.493 -13988.493 335.26409 335.26409 47938.074 47938.074 330.31654 330.31654 25000 -13802.893 -13802.893 -13982.209 -13982.209 346.89984 346.89984 47940.562 47940.562 1538.3789 1538.3789 Loop time of 61.0188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.950 hours/ns, 16.388 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.797 | 60.797 | 60.797 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16495 | 0.16495 | 0.16495 | 0.0 | 0.27 Other | | 0.01852 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343686.0 ave 343686 max 343686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343686 Ave neighs/atom = 85.921500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.779541245508, Press = 3.61096407593971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13802.893 -13802.893 -13982.209 -13982.209 346.89984 346.89984 47940.562 47940.562 1538.3789 1538.3789 26000 -13818.414 -13818.414 -13986.419 -13986.419 325.01678 325.01678 47997.54 47997.54 -2222.2941 -2222.2941 Loop time of 60.1056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.696 hours/ns, 16.637 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.844 | 59.844 | 59.844 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058185 | 0.058185 | 0.058185 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16448 | 0.16448 | 0.16448 | 0.0 | 0.27 Other | | 0.03855 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343614.0 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 85.903500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.813202057472, Press = 3.69277655533316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13818.414 -13818.414 -13986.419 -13986.419 325.01678 325.01678 47997.54 47997.54 -2222.2941 -2222.2941 27000 -13814.009 -13814.009 -13984.946 -13984.946 330.68952 330.68952 47920.212 47920.212 1832.2527 1832.2527 Loop time of 60.1822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.717 hours/ns, 16.616 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.961 | 59.961 | 59.961 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037587 | 0.037587 | 0.037587 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.27 Other | | 0.0186 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343590.0 ave 343590 max 343590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343590 Ave neighs/atom = 85.897500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.812613946037, Press = 2.16661436926191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13814.009 -13814.009 -13984.946 -13984.946 330.68952 330.68952 47920.212 47920.212 1832.2527 1832.2527 28000 -13814.327 -13814.327 -13984.551 -13984.551 329.31024 329.31024 47977.889 47977.889 -899.34168 -899.34168 Loop time of 59.706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.585 hours/ns, 16.749 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.486 | 59.486 | 59.486 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038062 | 0.038062 | 0.038062 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.27 Other | | 0.01849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343614.0 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 85.903500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.810111846521, Press = 2.05053975832599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13814.327 -13814.327 -13984.551 -13984.551 329.31024 329.31024 47977.889 47977.889 -899.34168 -899.34168 29000 -13815.361 -13815.361 -13987.359 -13987.359 332.74209 332.74209 47894.527 47894.527 2524.0491 2524.0491 Loop time of 60.5455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.818 hours/ns, 16.517 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.284 | 60.284 | 60.284 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20519 | 0.20519 | 0.20519 | 0.0 | 0.34 Other | | 0.01844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343570.0 ave 343570 max 343570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343570 Ave neighs/atom = 85.892500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.83465196166, Press = 4.38382138031398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13815.361 -13815.361 -13987.359 -13987.359 332.74209 332.74209 47894.527 47894.527 2524.0491 2524.0491 30000 -13812.706 -13812.706 -13984.551 -13984.551 332.44617 332.44617 47987.561 47987.561 -1179.7558 -1179.7558 Loop time of 62.0948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.249 hours/ns, 16.104 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.855 | 61.855 | 61.855 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037986 | 0.037986 | 0.037986 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18336 | 0.18336 | 0.18336 | 0.0 | 0.30 Other | | 0.0186 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343652.0 ave 343652 max 343652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343652 Ave neighs/atom = 85.913000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.833587614189, Press = 1.7343101616851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13812.706 -13812.706 -13984.551 -13984.551 332.44617 332.44617 47987.561 47987.561 -1179.7558 -1179.7558 31000 -13816.027 -13816.027 -13983.809 -13983.809 324.58582 324.58582 47943.868 47943.868 787.2773 787.2773 Loop time of 57.1459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.874 hours/ns, 17.499 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.92 | 56.92 | 56.92 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037766 | 0.037766 | 0.037766 | 0.0 | 0.07 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.17012 | 0.17012 | 0.17012 | 0.0 | 0.30 Other | | 0.01838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343548.0 ave 343548 max 343548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343548 Ave neighs/atom = 85.887000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.862407207203, Press = 3.32866376978341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13816.027 -13816.027 -13983.809 -13983.809 324.58582 324.58582 47943.868 47943.868 787.2773 787.2773 32000 -13811.43 -13811.43 -13985.671 -13985.671 337.08037 337.08037 47958.878 47958.878 -102.84467 -102.84467 Loop time of 55.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.539 hours/ns, 17.877 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.721 | 55.721 | 55.721 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.29 Other | | 0.01819 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343620.0 ave 343620 max 343620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343620 Ave neighs/atom = 85.905000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.899910423328, Press = -0.303295100509487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13811.43 -13811.43 -13985.671 -13985.671 337.08037 337.08037 47958.878 47958.878 -102.84467 -102.84467 33000 -13812.927 -13812.927 -13985.62 -13985.62 334.08642 334.08642 47968.866 47968.866 -599.50291 -599.50291 Loop time of 57.257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.905 hours/ns, 17.465 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.002 | 57.002 | 57.002 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038167 | 0.038167 | 0.038167 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.19833 | 0.19833 | 0.19833 | 0.0 | 0.35 Other | | 0.01844 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343604.0 ave 343604 max 343604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343604 Ave neighs/atom = 85.901000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.966335670784, Press = 4.10812863018556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13812.927 -13812.927 -13985.62 -13985.62 334.08642 334.08642 47968.866 47968.866 -599.50291 -599.50291 34000 -13812.189 -13812.189 -13983.713 -13983.713 331.82506 331.82506 47934.993 47934.993 1417.5417 1417.5417 Loop time of 58.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.130 hours/ns, 17.221 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.848 | 57.848 | 57.848 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037921 | 0.037921 | 0.037921 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.28 Other | | 0.01847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343506.0 ave 343506 max 343506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343506 Ave neighs/atom = 85.876500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.016712103765, Press = 2.6945329949927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13812.189 -13812.189 -13983.713 -13983.713 331.82506 331.82506 47934.993 47934.993 1417.5417 1417.5417 35000 -13814.851 -13814.851 -13987.78 -13987.78 334.5443 334.5443 47974.704 47974.704 -1156.462 -1156.462 Loop time of 57.5051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.974 hours/ns, 17.390 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.266 | 57.266 | 57.266 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037741 | 0.037741 | 0.037741 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16297 | 0.16297 | 0.16297 | 0.0 | 0.28 Other | | 0.03836 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343672.0 ave 343672 max 343672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343672 Ave neighs/atom = 85.918000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.091946363078, Press = 1.78170319841959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13814.851 -13814.851 -13987.78 -13987.78 334.5443 334.5443 47974.704 47974.704 -1156.462 -1156.462 36000 -13820.113 -13820.113 -13990.259 -13990.259 329.1587 329.1587 47915.056 47915.056 1021.9427 1021.9427 Loop time of 57.4648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.962 hours/ns, 17.402 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.248 | 57.248 | 57.248 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16154 | 0.16154 | 0.16154 | 0.0 | 0.28 Other | | 0.01832 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343512.0 ave 343512 max 343512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343512 Ave neighs/atom = 85.878000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.077787981913, Press = 2.4945327089528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13820.113 -13820.113 -13990.259 -13990.259 329.1587 329.1587 47915.056 47915.056 1021.9427 1021.9427 37000 -13810.206 -13810.206 -13984.688 -13984.688 337.54683 337.54683 47963.836 47963.836 -172.116 -172.116 Loop time of 58.9371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.371 hours/ns, 16.967 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.716 | 58.716 | 58.716 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037841 | 0.037841 | 0.037841 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.16499 | 0.16499 | 0.16499 | 0.0 | 0.28 Other | | 0.01853 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343688.0 ave 343688 max 343688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343688 Ave neighs/atom = 85.922000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 47956.7001114065 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0