# 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 ${latticeconst_converted} lattice fcc 3.61331567168236 Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_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 = 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 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47175.631 47175.631 3196.8187 3196.8187 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2832 -1401.2832 Loop time of 75.5155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.977 hours/ns, 13.242 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.204 | 75.204 | 75.204 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090215 | 0.090215 | 0.090215 | 0.0 | 0.12 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.20146 | 0.20146 | 0.20146 | 0.0 | 0.27 Other | | 0.01992 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2832 -1401.2832 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88556 275.88556 47875.069 47875.069 -480.35182 -480.35182 Loop time of 73.9267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.535 hours/ns, 13.527 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.628 | 73.628 | 73.628 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058771 | 0.058771 | 0.058771 | 0.0 | 0.08 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.20004 | 0.20004 | 0.20004 | 0.0 | 0.27 Other | | 0.03963 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343568.0 ave 343568 max 343568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343568 Ave neighs/atom = 85.892000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88556 275.88556 47875.069 47875.069 -480.35182 -480.35182 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83332 -639.83332 Loop time of 75.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.972 hours/ns, 13.245 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.227 | 75.227 | 75.227 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038609 | 0.038609 | 0.038609 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.21265 | 0.21265 | 0.21265 | 0.0 | 0.28 Other | | 0.01966 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343690.0 ave 343690 max 343690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343690 Ave neighs/atom = 85.922500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83332 -639.83332 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 272.55582 47905.817 47905.817 -856.44925 -856.44925 Loop time of 75.3008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.917 hours/ns, 13.280 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.064 | 75.064 | 75.064 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038518 | 0.038518 | 0.038518 | 0.0 | 0.05 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.17828 | 0.17828 | 0.17828 | 0.0 | 0.24 Other | | 0.01947 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343756.0 ave 343756 max 343756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343756 Ave neighs/atom = 85.939000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 272.55582 47905.817 47905.817 -856.44925 -856.44925 5000 -13880.22 -13880.22 -14017.363 -14017.363 265.31182 265.31182 47860.951 47860.951 513.55667 513.55667 Loop time of 79.3741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.048 hours/ns, 12.599 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.11 | 79.11 | 79.11 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059141 | 0.059141 | 0.059141 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18483 | 0.18483 | 0.18483 | 0.0 | 0.23 Other | | 0.02023 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343672.0 ave 343672 max 343672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343672 Ave neighs/atom = 85.918000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.452431287084, Press = 727.424001699645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13880.22 -13880.22 -14017.363 -14017.363 265.31182 265.31182 47860.951 47860.951 513.55667 513.55667 6000 -13874.143 -13874.143 -14020.344 -14020.344 282.83644 282.83644 47823.358 47823.358 1491.204 1491.204 Loop time of 73.5098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.419 hours/ns, 13.604 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.232 | 73.232 | 73.232 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048989 | 0.048989 | 0.048989 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20879 | 0.20879 | 0.20879 | 0.0 | 0.28 Other | | 0.01954 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343712.0 ave 343712 max 343712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343712 Ave neighs/atom = 85.928000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.6100720392, Press = 17.7903710093539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13874.143 -13874.143 -14020.344 -14020.344 282.83644 282.83644 47823.358 47823.358 1491.204 1491.204 7000 -13880.514 -13880.514 -14019.502 -14019.502 268.88252 268.88252 47908.507 47908.507 -1036.1849 -1036.1849 Loop time of 76.9808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.384 hours/ns, 12.990 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.684 | 76.684 | 76.684 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039314 | 0.039314 | 0.039314 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.23353 | 0.23353 | 0.23353 | 0.0 | 0.30 Other | | 0.02354 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343826.0 ave 343826 max 343826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343826 Ave neighs/atom = 85.956500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.012114513626, Press = -4.483274682325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13880.514 -13880.514 -14019.502 -14019.502 268.88252 268.88252 47908.507 47908.507 -1036.1849 -1036.1849 8000 -13879.31 -13879.31 -14018.24 -14018.24 268.76918 268.76918 47900.154 47900.154 -711.7188 -711.7188 Loop time of 73.6331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.454 hours/ns, 13.581 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.286 | 73.286 | 73.286 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.26788 | 0.26788 | 0.26788 | 0.0 | 0.36 Other | | 0.03975 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343610.0 ave 343610 max 343610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343610 Ave neighs/atom = 85.902500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.088072357529, Press = 19.9536784158004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13879.31 -13879.31 -14018.24 -14018.24 268.76918 268.76918 47900.154 47900.154 -711.7188 -711.7188 9000 -13873.264 -13873.264 -14014.598 -14014.598 273.41891 273.41891 47847.43 47847.43 1351.3929 1351.3929 Loop time of 73.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.298 hours/ns, 13.685 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.719 | 72.719 | 72.719 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058708 | 0.058708 | 0.058708 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.27654 | 0.27654 | 0.27654 | 0.0 | 0.38 Other | | 0.01956 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343658.0 ave 343658 max 343658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343658 Ave neighs/atom = 85.914500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383463877217, Press = 12.2281084968466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13873.264 -13873.264 -14014.598 -14014.598 273.41891 273.41891 47847.43 47847.43 1351.3929 1351.3929 10000 -13875.848 -13875.848 -14016.169 -14016.169 271.46095 271.46095 47872.004 47872.004 394.42844 394.42844 Loop time of 73.6867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.469 hours/ns, 13.571 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.404 | 73.404 | 73.404 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.05 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.22434 | 0.22434 | 0.22434 | 0.0 | 0.30 Other | | 0.01942 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343738.0 ave 343738 max 343738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343738 Ave neighs/atom = 85.934500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298219098019, Press = 4.11257919183819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13875.848 -13875.848 -14016.169 -14016.169 271.46095 271.46095 47872.004 47872.004 394.42844 394.42844 11000 -13880.74 -13880.74 -14018.7 -14018.7 266.89318 266.89318 47903.178 47903.178 -896.69849 -896.69849 Loop time of 76.1887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.164 hours/ns, 13.125 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.771 | 75.771 | 75.771 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039341 | 0.039341 | 0.039341 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.35816 | 0.35816 | 0.35816 | 0.0 | 0.47 Other | | 0.01969 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343720.0 ave 343720 max 343720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343720 Ave neighs/atom = 85.930000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.18171156783, Press = 2.01454352979384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13880.74 -13880.74 -14018.7 -14018.7 266.89318 266.89318 47903.178 47903.178 -896.69849 -896.69849 12000 -13879.029 -13879.029 -14019.863 -14019.863 272.45384 272.45384 47887.829 47887.829 -429.56877 -429.56877 Loop time of 75.9375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.094 hours/ns, 13.169 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.648 | 75.648 | 75.648 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058544 | 0.058544 | 0.058544 | 0.0 | 0.08 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.1915 | 0.1915 | 0.1915 | 0.0 | 0.25 Other | | 0.03976 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343706.0 ave 343706 max 343706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343706 Ave neighs/atom = 85.926500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.921833684022, Press = 11.4618975852874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13879.029 -13879.029 -14019.863 -14019.863 272.45384 272.45384 47887.829 47887.829 -429.56877 -429.56877 13000 -13879.086 -13879.086 -14020.59 -14020.59 273.74982 273.74982 47798.836 47798.836 2059.7704 2059.7704 Loop time of 73.3579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.377 hours/ns, 13.632 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.976 | 72.976 | 72.976 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073332 | 0.073332 | 0.073332 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.26355 | 0.26355 | 0.26355 | 0.0 | 0.36 Other | | 0.04485 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343642.0 ave 343642 max 343642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343642 Ave neighs/atom = 85.910500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939827904075, Press = 2.55596846458447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13879.086 -13879.086 -14020.59 -14020.59 273.74982 273.74982 47798.836 47798.836 2059.7704 2059.7704 14000 -13872.136 -13872.136 -14013.703 -14013.703 273.87137 273.87137 47913.946 47913.946 -537.58094 -537.58094 Loop time of 77.9737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.659 hours/ns, 12.825 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.69 | 77.69 | 77.69 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059512 | 0.059512 | 0.059512 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.20443 | 0.20443 | 0.20443 | 0.0 | 0.26 Other | | 0.01962 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343808.0 ave 343808 max 343808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343808 Ave neighs/atom = 85.952000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.053930213263, Press = 0.995008291852837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13872.136 -13872.136 -14013.703 -14013.703 273.87137 273.87137 47913.946 47913.946 -537.58094 -537.58094 15000 -13879.085 -13879.085 -14019.722 -14019.722 272.07213 272.07213 47872.852 47872.852 -92.602275 -92.602275 Loop time of 71.7741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.937 hours/ns, 13.933 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.489 | 71.489 | 71.489 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058469 | 0.058469 | 0.058469 | 0.0 | 0.08 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.20344 | 0.20344 | 0.20344 | 0.0 | 0.28 Other | | 0.02291 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343788.0 ave 343788 max 343788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343788 Ave neighs/atom = 85.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.187715971218, Press = 3.89370544196356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13879.085 -13879.085 -14019.722 -14019.722 272.07213 272.07213 47872.852 47872.852 -92.602275 -92.602275 16000 -13882.539 -13882.539 -14022.508 -14022.508 270.77963 270.77963 47843.484 47843.484 495.99007 495.99007 Loop time of 78.5466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.818 hours/ns, 12.731 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.302 | 78.302 | 78.302 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059012 | 0.059012 | 0.059012 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16624 | 0.16624 | 0.16624 | 0.0 | 0.21 Other | | 0.01977 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343722.0 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.930500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159060835291, Press = 3.8179628830714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13882.539 -13882.539 -14022.508 -14022.508 270.77963 270.77963 47843.484 47843.484 495.99007 495.99007 17000 -13874.853 -13874.853 -14016.18 -14016.18 273.40679 273.40679 47860.764 47860.764 749.20264 749.20264 Loop time of 72.9003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.250 hours/ns, 13.717 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.62 | 72.62 | 72.62 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05849 | 0.05849 | 0.05849 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.2025 | 0.2025 | 0.2025 | 0.0 | 0.28 Other | | 0.0195 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343708.0 ave 343708 max 343708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343708 Ave neighs/atom = 85.927000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.066305001267, Press = 1.52336408674411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13874.853 -13874.853 -14016.18 -14016.18 273.40679 273.40679 47860.764 47860.764 749.20264 749.20264 18000 -13878.764 -13878.764 -14019.439 -14019.439 272.14595 272.14595 47906.717 47906.717 -1051.9314 -1051.9314 Loop time of 67.2713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.686 hours/ns, 14.865 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.969 | 66.969 | 66.969 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038562 | 0.038562 | 0.038562 | 0.0 | 0.06 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.24378 | 0.24378 | 0.24378 | 0.0 | 0.36 Other | | 0.01961 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343722.0 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.930500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.203539880395, Press = 0.333787167775532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13878.764 -13878.764 -14019.439 -14019.439 272.14595 272.14595 47906.717 47906.717 -1051.9314 -1051.9314 19000 -13872.589 -13872.589 -14012.888 -14012.888 271.41863 271.41863 47911.28 47911.28 -421.46919 -421.46919 Loop time of 66.1148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.365 hours/ns, 15.125 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.821 | 65.821 | 65.821 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038278 | 0.038278 | 0.038278 | 0.0 | 0.06 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.22378 | 0.22378 | 0.22378 | 0.0 | 0.34 Other | | 0.03197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343730.0 ave 343730 max 343730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343730 Ave neighs/atom = 85.932500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.272238289705, Press = 4.28065055401349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13872.589 -13872.589 -14012.888 -14012.888 271.41863 271.41863 47911.28 47911.28 -421.46919 -421.46919 20000 -13877.086 -13877.086 -14020.13 -14020.13 276.72763 276.72763 47808.919 47808.919 1809.0124 1809.0124 Loop time of 65.7412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.261 hours/ns, 15.211 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.514 | 65.514 | 65.514 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038753 | 0.038753 | 0.038753 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.26 Other | | 0.01974 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343668.0 ave 343668 max 343668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343668 Ave neighs/atom = 85.917000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.270221961015, Press = 2.71432740437096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13877.086 -13877.086 -14020.13 -14020.13 276.72763 276.72763 47808.919 47808.919 1809.0124 1809.0124 21000 -13878.065 -13878.065 -14019.993 -14019.993 274.56773 274.56773 47879.458 47879.458 -138.88836 -138.88836 Loop time of 60.5009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.806 hours/ns, 16.529 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.279 | 60.279 | 60.279 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.06 Output | 6.97e-05 | 6.97e-05 | 6.97e-05 | 0.0 | 0.00 Modify | 0.1643 | 0.1643 | 0.1643 | 0.0 | 0.27 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343750.0 ave 343750 max 343750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343750 Ave neighs/atom = 85.937500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.245169134144, Press = -1.78984112784598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13878.065 -13878.065 -14019.993 -14019.993 274.56773 274.56773 47879.458 47879.458 -138.88836 -138.88836 22000 -13876.887 -13876.887 -14017.914 -14017.914 272.8258 272.8258 47937.425 47937.425 -1723.8072 -1723.8072 Loop time of 60.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.703 hours/ns, 16.630 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.897 | 59.897 | 59.897 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03861 | 0.03861 | 0.03861 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.1747 | 0.1747 | 0.1747 | 0.0 | 0.29 Other | | 0.02059 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343702.0 ave 343702 max 343702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343702 Ave neighs/atom = 85.925500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.286046674518, Press = 2.50248173296215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13876.887 -13876.887 -14017.914 -14017.914 272.8258 272.8258 47937.425 47937.425 -1723.8072 -1723.8072 23000 -13873.11 -13873.11 -14014.305 -14014.305 273.15233 273.15233 47865.5 47865.5 849.67619 849.67619 Loop time of 59.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.488 hours/ns, 16.847 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.113 | 59.113 | 59.113 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039106 | 0.039106 | 0.039106 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.1851 | 0.1851 | 0.1851 | 0.0 | 0.31 Other | | 0.01973 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343668.0 ave 343668 max 343668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343668 Ave neighs/atom = 85.917000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.285284254433, Press = 2.97888976040164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13873.11 -13873.11 -14014.305 -14014.305 273.15233 273.15233 47865.5 47865.5 849.67619 849.67619 24000 -13878.758 -13878.758 -14020.13 -14020.13 273.49478 273.49478 47857.318 47857.318 431.37836 431.37836 Loop time of 58.5856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.274 hours/ns, 17.069 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.329 | 58.329 | 58.329 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038972 | 0.038972 | 0.038972 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.19746 | 0.19746 | 0.19746 | 0.0 | 0.34 Other | | 0.01979 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343784.0 ave 343784 max 343784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343784 Ave neighs/atom = 85.946000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.385748853179, Press = 1.03420750317084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13878.758 -13878.758 -14020.13 -14020.13 273.49478 273.49478 47857.318 47857.318 431.37836 431.37836 25000 -13877.547 -13877.547 -14016.491 -14016.491 268.79548 268.79548 47901.642 47901.642 -481.82702 -481.82702 Loop time of 59.2344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.454 hours/ns, 16.882 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.991 | 58.991 | 58.991 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18496 | 0.18496 | 0.18496 | 0.0 | 0.31 Other | | 0.01957 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343756.0 ave 343756 max 343756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343756 Ave neighs/atom = 85.939000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.384404237132, Press = 0.899245833619586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13877.547 -13877.547 -14016.491 -14016.491 268.79548 268.79548 47901.642 47901.642 -481.82702 -481.82702 26000 -13880.459 -13880.459 -14018.825 -14018.825 267.67983 267.67983 47879.289 47879.289 -69.598566 -69.598566 Loop time of 58.3673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.480 ns/day, 16.213 hours/ns, 17.133 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.11 | 58.11 | 58.11 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052502 | 0.052502 | 0.052502 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.1856 | 0.1856 | 0.1856 | 0.0 | 0.32 Other | | 0.01956 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343620.0 ave 343620 max 343620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343620 Ave neighs/atom = 85.905000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367507438425, Press = 4.14403611660242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13880.459 -13880.459 -14018.825 -14018.825 267.67983 267.67983 47879.289 47879.289 -69.598566 -69.598566 27000 -13875.336 -13875.336 -14015.579 -14015.579 271.30976 271.30976 47794.996 47794.996 2697.2298 2697.2298 Loop time of 57.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 15.999 hours/ns, 17.362 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.375 | 57.375 | 57.375 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038627 | 0.038627 | 0.038627 | 0.0 | 0.07 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.28 Other | | 0.01963 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343768.0 ave 343768 max 343768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343768 Ave neighs/atom = 85.942000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.314032685061, Press = 1.47621372618963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13875.336 -13875.336 -14015.579 -14015.579 271.30976 271.30976 47794.996 47794.996 2697.2298 2697.2298 28000 -13881.548 -13881.548 -14020.042 -14020.042 267.92505 267.92505 47888.305 47888.305 -451.94961 -451.94961 Loop time of 57.6944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.498 ns/day, 16.026 hours/ns, 17.333 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.473 | 57.473 | 57.473 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038437 | 0.038437 | 0.038437 | 0.0 | 0.07 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16343 | 0.16343 | 0.16343 | 0.0 | 0.28 Other | | 0.01969 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343820.0 ave 343820 max 343820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343820 Ave neighs/atom = 85.955000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.272292895999, Press = -0.593985446077529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13881.548 -13881.548 -14020.042 -14020.042 267.92505 267.92505 47888.305 47888.305 -451.94961 -451.94961 29000 -13876.758 -13876.758 -14017.925 -14017.925 273.09789 273.09789 47906.486 47906.486 -816.73753 -816.73753 Loop time of 58.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.489 ns/day, 16.115 hours/ns, 17.237 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.79 | 57.79 | 57.79 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038204 | 0.038204 | 0.038204 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.1659 | 0.1659 | 0.1659 | 0.0 | 0.29 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343702.0 ave 343702 max 343702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343702 Ave neighs/atom = 85.925500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.280969539175, Press = 2.00553618933108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13876.758 -13876.758 -14017.925 -14017.925 273.09789 273.09789 47906.486 47906.486 -816.73753 -816.73753 30000 -13875.644 -13875.644 -14017.748 -14017.748 274.9084 274.9084 47851.834 47851.834 831.13961 831.13961 Loop time of 58.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.176 hours/ns, 17.172 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.99 | 57.99 | 57.99 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038741 | 0.038741 | 0.038741 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18384 | 0.18384 | 0.18384 | 0.0 | 0.32 Other | | 0.02004 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343704.0 ave 343704 max 343704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343704 Ave neighs/atom = 85.926000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.277472596739, Press = 2.0464057485472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13875.644 -13875.644 -14017.748 -14017.748 274.9084 274.9084 47851.834 47851.834 831.13961 831.13961 31000 -13875.785 -13875.785 -14015.539 -14015.539 270.36502 270.36502 47852.194 47852.194 1065.2341 1065.2341 Loop time of 58.0733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.131 hours/ns, 17.220 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.85 | 57.85 | 57.85 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16495 | 0.16495 | 0.16495 | 0.0 | 0.28 Other | | 0.01948 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343736.0 ave 343736 max 343736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343736 Ave neighs/atom = 85.934000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.297132320238, Press = 0.848744587007493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13875.785 -13875.785 -14015.539 -14015.539 270.36502 270.36502 47852.194 47852.194 1065.2341 1065.2341 32000 -13878.289 -13878.289 -14016.814 -14016.814 267.98582 267.98582 47907.621 47907.621 -785.95546 -785.95546 Loop time of 58.1531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.154 hours/ns, 17.196 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.928 | 57.928 | 57.928 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04025 | 0.04025 | 0.04025 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16496 | 0.16496 | 0.16496 | 0.0 | 0.28 Other | | 0.01978 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343722.0 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.930500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.253917352854, Press = -0.475201081854851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13878.289 -13878.289 -14016.814 -14016.814 267.98582 267.98582 47907.621 47907.621 -785.95546 -785.95546 33000 -13876.811 -13876.811 -14017.737 -14017.737 272.62996 272.62996 47937.163 47937.163 -1563.7067 -1563.7067 Loop time of 56.7079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.752 hours/ns, 17.634 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.454 | 56.454 | 56.454 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038684 | 0.038684 | 0.038684 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19583 | 0.19583 | 0.19583 | 0.0 | 0.35 Other | | 0.0195 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343658.0 ave 343658 max 343658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343658 Ave neighs/atom = 85.914500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.219679923658, Press = 2.89913539499378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13876.811 -13876.811 -14017.737 -14017.737 272.62996 272.62996 47937.163 47937.163 -1563.7067 -1563.7067 34000 -13878.595 -13878.595 -14020.475 -14020.475 274.4763 274.4763 47823.165 47823.165 1405.6503 1405.6503 Loop time of 57.232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.898 hours/ns, 17.473 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.975 | 56.975 | 56.975 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052147 | 0.052147 | 0.052147 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.29 Other | | 0.03956 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343648.0 ave 343648 max 343648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343648 Ave neighs/atom = 85.912000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.154947050542, Press = 2.16160080960917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13878.595 -13878.595 -14020.475 -14020.475 274.4763 274.4763 47823.165 47823.165 1405.6503 1405.6503 35000 -13880.26 -13880.26 -14021.132 -14021.132 272.5274 272.5274 47843.103 47843.103 721.34759 721.34759 Loop time of 57.4266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.952 hours/ns, 17.414 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.204 | 57.204 | 57.204 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038763 | 0.038763 | 0.038763 | 0.0 | 0.07 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.29 Other | | 0.0196 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343788.0 ave 343788 max 343788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343788 Ave neighs/atom = 85.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.141292385099, Press = 0.428743639141029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13880.26 -13880.26 -14021.132 -14021.132 272.5274 272.5274 47843.103 47843.103 721.34759 721.34759 36000 -13873.913 -13873.913 -14015.628 -14015.628 274.15645 274.15645 47911.844 47911.844 -731.41988 -731.41988 Loop time of 57.865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.074 hours/ns, 17.282 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.642 | 57.642 | 57.642 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039345 | 0.039345 | 0.039345 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16409 | 0.16409 | 0.16409 | 0.0 | 0.28 Other | | 0.01984 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343744.0 ave 343744 max 343744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343744 Ave neighs/atom = 85.936000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.165665894866, Press = 0.512151876794523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13873.913 -13873.913 -14015.628 -14015.628 274.15645 274.15645 47911.844 47911.844 -731.41988 -731.41988 37000 -13880.538 -13880.538 -14018.009 -14018.009 265.94745 265.94745 47884.586 47884.586 -272.19807 -272.19807 Loop time of 57.861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.073 hours/ns, 17.283 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.635 | 57.635 | 57.635 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039145 | 0.039145 | 0.039145 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.29 Other | | 0.01973 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343634.0 ave 343634 max 343634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343634 Ave neighs/atom = 85.908500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.166590669972, Press = 1.93493572669474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13880.538 -13880.538 -14018.009 -14018.009 265.94745 265.94745 47884.586 47884.586 -272.19807 -272.19807 38000 -13873.757 -13873.757 -14018.263 -14018.263 279.55695 279.55695 47855.291 47855.291 759.29111 759.29111 Loop time of 71.7332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.926 hours/ns, 13.941 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.42 | 71.42 | 71.42 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058985 | 0.058985 | 0.058985 | 0.0 | 0.08 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.23381 | 0.23381 | 0.23381 | 0.0 | 0.33 Other | | 0.02068 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343726.0 ave 343726 max 343726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343726 Ave neighs/atom = 85.931500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.168379961345, Press = 0.917335128186407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13873.757 -13873.757 -14018.263 -14018.263 279.55695 279.55695 47855.291 47855.291 759.29111 759.29111 39000 -13878.637 -13878.637 -14019.776 -14019.776 273.04274 273.04274 47890.083 47890.083 -538.20537 -538.20537 Loop time of 83.148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.097 hours/ns, 12.027 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.774 | 82.774 | 82.774 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058669 | 0.058669 | 0.058669 | 0.0 | 0.07 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.29511 | 0.29511 | 0.29511 | 0.0 | 0.35 Other | | 0.0198 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343674.0 ave 343674 max 343674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343674 Ave neighs/atom = 85.918500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.200872048966, Press = 0.972446528811106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13878.637 -13878.637 -14019.776 -14019.776 273.04274 273.04274 47890.083 47890.083 -538.20537 -538.20537 40000 -13875.742 -13875.742 -14016.713 -14016.713 272.71793 272.71793 47877.381 47877.381 181.82953 181.82953 Loop time of 81.8916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.748 hours/ns, 12.211 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.5 | 81.5 | 81.5 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09962 | 0.09962 | 0.09962 | 0.0 | 0.12 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25194 | 0.25194 | 0.25194 | 0.0 | 0.31 Other | | 0.04015 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343768.0 ave 343768 max 343768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343768 Ave neighs/atom = 85.942000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.191515319791, Press = 1.24924825617527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13875.742 -13875.742 -14016.713 -14016.713 272.71793 272.71793 47877.381 47877.381 181.82953 181.82953 41000 -13881.549 -13881.549 -14021.953 -14021.953 271.62061 271.62061 47831.946 47831.946 862.57462 862.57462 Loop time of 78.5255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.813 hours/ns, 12.735 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.132 | 78.132 | 78.132 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0888 | 0.0888 | 0.0888 | 0.0 | 0.11 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.28554 | 0.28554 | 0.28554 | 0.0 | 0.36 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343740.0 ave 343740 max 343740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343740 Ave neighs/atom = 85.935000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.149722254925, Press = 0.722468623935633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13881.549 -13881.549 -14021.953 -14021.953 271.62061 271.62061 47831.946 47831.946 862.57462 862.57462 42000 -13874.722 -13874.722 -14015.434 -14015.434 272.21734 272.21734 47906.209 47906.209 -479.99958 -479.99958 Loop time of 78.0194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.672 hours/ns, 12.817 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.696 | 77.696 | 77.696 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079022 | 0.079022 | 0.079022 | 0.0 | 0.10 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.22425 | 0.22425 | 0.22425 | 0.0 | 0.29 Other | | 0.02002 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343776.0 ave 343776 max 343776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343776 Ave neighs/atom = 85.944000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47876.0153943871 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0