# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.876956328749657*${_u_distance} variable latticeconst_converted equal 2.876956328749657*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87695632874966 Lattice spacing in x,y,z = 2.87696 2.87696 2.87696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000629902 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23812.2157317428 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23812.2157317428*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23812.2157317428 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.79435, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.58871 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.806 | 5.806 | 5.806 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7610.8692 -7610.8692 -7676.2809 -7676.2809 253.15 253.15 23812.216 23812.216 2934.0949 2934.0949 1000 -7546.123 -7546.123 -7608.0984 -7608.0984 239.85123 239.85123 23947.39 23947.39 4482.0341 4482.0341 Loop time of 38.9945 on 1 procs for 1000 steps with 2000 atoms Performance: 2.216 ns/day, 10.832 hours/ns, 25.645 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.551 | 38.551 | 38.551 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1577 | 0.1577 | 0.1577 | 0.0 | 0.40 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.23697 | 0.23697 | 0.23697 | 0.0 | 0.61 Other | | 0.0491 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660000 ave 660000 max 660000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660000 Ave neighs/atom = 330 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7546.123 -7546.123 -7608.0984 -7608.0984 239.85123 239.85123 23947.39 23947.39 4482.0341 4482.0341 2000 -7542.9867 -7542.9867 -7609.4279 -7609.4279 257.13461 257.13461 23979.376 23979.376 1556.7258 1556.7258 Loop time of 48.9178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.766 ns/day, 13.588 hours/ns, 20.442 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.386 | 48.386 | 48.386 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38125 | 0.38125 | 0.38125 | 0.0 | 0.78 Other | | 0.01688 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633772 ave 633772 max 633772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633772 Ave neighs/atom = 316.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7542.9867 -7542.9867 -7609.4279 -7609.4279 257.13461 257.13461 23979.376 23979.376 1556.7258 1556.7258 3000 -7547.1494 -7547.1494 -7610.4329 -7610.4329 244.91377 244.91377 23992.888 23992.888 395.64222 395.64222 Loop time of 47.2476 on 1 procs for 1000 steps with 2000 atoms Performance: 1.829 ns/day, 13.124 hours/ns, 21.165 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.764 | 46.764 | 46.764 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18407 | 0.18407 | 0.18407 | 0.0 | 0.39 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.23556 | 0.23556 | 0.23556 | 0.0 | 0.50 Other | | 0.0642 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635662 ave 635662 max 635662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635662 Ave neighs/atom = 317.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7547.1494 -7547.1494 -7610.4329 -7610.4329 244.91377 244.91377 23992.888 23992.888 395.64222 395.64222 4000 -7543.1341 -7543.1341 -7609.2517 -7609.2517 255.88215 255.88215 24001.429 24001.429 -231.4206 -231.4206 Loop time of 49.6409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.740 ns/day, 13.789 hours/ns, 20.145 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.043 | 49.043 | 49.043 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22411 | 0.22411 | 0.22411 | 0.0 | 0.45 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.33457 | 0.33457 | 0.33457 | 0.0 | 0.67 Other | | 0.03872 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633572 ave 633572 max 633572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633572 Ave neighs/atom = 316.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7543.1341 -7543.1341 -7609.2517 -7609.2517 255.88215 255.88215 24001.429 24001.429 -231.4206 -231.4206 5000 -7546.6152 -7546.6152 -7610.8144 -7610.8144 248.45751 248.45751 24009.629 24009.629 -1026.8735 -1026.8735 Loop time of 42.3275 on 1 procs for 1000 steps with 2000 atoms Performance: 2.041 ns/day, 11.758 hours/ns, 23.625 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.853 | 41.853 | 41.853 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.3226 | 0.3226 | 0.3226 | 0.0 | 0.76 Other | | 0.04831 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634888 ave 634888 max 634888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634888 Ave neighs/atom = 317.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 248.906925197063, Press = 723.29221580882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7546.6152 -7546.6152 -7610.8144 -7610.8144 248.45751 248.45751 24009.629 24009.629 -1026.8735 -1026.8735 6000 -7546.8092 -7546.8092 -7611.2038 -7611.2038 249.21358 249.21358 24020.88 24020.88 -2145.6195 -2145.6195 Loop time of 42.1972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.048 ns/day, 11.721 hours/ns, 23.698 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.815 | 41.815 | 41.815 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091302 | 0.091302 | 0.091302 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25494 | 0.25494 | 0.25494 | 0.0 | 0.60 Other | | 0.03553 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632852 ave 632852 max 632852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632852 Ave neighs/atom = 316.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.214915527935, Press = 49.6154585129078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7546.8092 -7546.8092 -7611.2038 -7611.2038 249.21358 249.21358 24020.88 24020.88 -2145.6195 -2145.6195 7000 -7543.6186 -7543.6186 -7609.0631 -7609.0631 253.27711 253.27711 24049.457 24049.457 -3973.291 -3973.291 Loop time of 45.5265 on 1 procs for 1000 steps with 2000 atoms Performance: 1.898 ns/day, 12.646 hours/ns, 21.965 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.943 | 44.943 | 44.943 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13314 | 0.13314 | 0.13314 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33878 | 0.33878 | 0.33878 | 0.0 | 0.74 Other | | 0.112 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634038 ave 634038 max 634038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634038 Ave neighs/atom = 317.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.855895049251, Press = 15.3679971957434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7543.6186 -7543.6186 -7609.0631 -7609.0631 253.27711 253.27711 24049.457 24049.457 -3973.291 -3973.291 8000 -7543.3505 -7543.3505 -7608.2122 -7608.2122 251.02177 251.02177 24038.488 24038.488 -2858.6801 -2858.6801 Loop time of 46.0934 on 1 procs for 1000 steps with 2000 atoms Performance: 1.874 ns/day, 12.804 hours/ns, 21.695 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.528 | 45.528 | 45.528 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17685 | 0.17685 | 0.17685 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.35022 | 0.35022 | 0.35022 | 0.0 | 0.76 Other | | 0.03818 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632714 ave 632714 max 632714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632714 Ave neighs/atom = 316.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.519089342955, Press = 8.25642860806592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7543.3505 -7543.3505 -7608.2122 -7608.2122 251.02177 251.02177 24038.488 24038.488 -2858.6801 -2858.6801 9000 -7545.8385 -7545.8385 -7611.8821 -7611.8821 255.59562 255.59562 24009.573 24009.573 -1315.0539 -1315.0539 Loop time of 41.7282 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.591 hours/ns, 23.965 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.271 | 41.271 | 41.271 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28346 | 0.28346 | 0.28346 | 0.0 | 0.68 Other | | 0.06166 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632302 ave 632302 max 632302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632302 Ave neighs/atom = 316.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.556594617275, Press = 4.51820633893387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7545.8385 -7545.8385 -7611.8821 -7611.8821 255.59562 255.59562 24009.573 24009.573 -1315.0539 -1315.0539 10000 -7543.9848 -7543.9848 -7609.7268 -7609.7268 254.42826 254.42826 24001.223 24001.223 -97.835878 -97.835878 Loop time of 46.1249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.873 ns/day, 12.812 hours/ns, 21.680 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.52 | 45.52 | 45.52 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26742 | 0.26742 | 0.26742 | 0.0 | 0.58 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.29979 | 0.29979 | 0.29979 | 0.0 | 0.65 Other | | 0.03782 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634542 ave 634542 max 634542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634542 Ave neighs/atom = 317.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.69472469624, Press = 3.62751309556495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7543.9848 -7543.9848 -7609.7268 -7609.7268 254.42826 254.42826 24001.223 24001.223 -97.835878 -97.835878 11000 -7543.8478 -7543.8478 -7610.5024 -7610.5024 257.96038 257.96038 24008.15 24008.15 -901.23388 -901.23388 Loop time of 41.4271 on 1 procs for 1000 steps with 2000 atoms Performance: 2.086 ns/day, 11.508 hours/ns, 24.139 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.882 | 40.882 | 40.882 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17463 | 0.17463 | 0.17463 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.35373 | 0.35373 | 0.35373 | 0.0 | 0.85 Other | | 0.01706 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633836 ave 633836 max 633836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633836 Ave neighs/atom = 316.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.793132560187, Press = -2.02954311799045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7543.8478 -7543.8478 -7610.5024 -7610.5024 257.96038 257.96038 24008.15 24008.15 -901.23388 -901.23388 12000 -7546.3776 -7546.3776 -7610.5088 -7610.5088 248.19412 248.19412 23987.026 23987.026 750.55354 750.55354 Loop time of 39.8283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.169 ns/day, 11.063 hours/ns, 25.108 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.155 | 39.155 | 39.155 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13011 | 0.13011 | 0.13011 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.48232 | 0.48232 | 0.48232 | 0.0 | 1.21 Other | | 0.06077 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634546 ave 634546 max 634546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634546 Ave neighs/atom = 317.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.812214798617, Press = -5.1981027501843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7546.3776 -7546.3776 -7610.5088 -7610.5088 248.19412 248.19412 23987.026 23987.026 750.55354 750.55354 13000 -7544.9917 -7544.9917 -7611.0012 -7611.0012 255.46383 255.46383 23975.056 23975.056 1700.778 1700.778 Loop time of 48.4328 on 1 procs for 1000 steps with 2000 atoms Performance: 1.784 ns/day, 13.454 hours/ns, 20.647 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.938 | 47.938 | 47.938 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27665 | 0.27665 | 0.27665 | 0.0 | 0.57 Other | | 0.07214 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634648 ave 634648 max 634648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634648 Ave neighs/atom = 317.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.777252630809, Press = -6.63944229326044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7544.9917 -7544.9917 -7611.0012 -7611.0012 255.46383 255.46383 23975.056 23975.056 1700.778 1700.778 14000 -7545.9075 -7545.9075 -7612.5332 -7612.5332 257.84832 257.84832 23976.598 23976.598 1303.5004 1303.5004 Loop time of 43.2148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.999 ns/day, 12.004 hours/ns, 23.140 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.622 | 42.622 | 42.622 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14276 | 0.14276 | 0.14276 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.39881 | 0.39881 | 0.39881 | 0.0 | 0.92 Other | | 0.05081 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635364 ave 635364 max 635364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635364 Ave neighs/atom = 317.682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.580608109587, Press = 1.75083962670283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7545.9075 -7545.9075 -7612.5332 -7612.5332 257.84832 257.84832 23976.598 23976.598 1303.5004 1303.5004 15000 -7546.3118 -7546.3118 -7610.1109 -7610.1109 246.90892 246.90892 23980.286 23980.286 1125.8163 1125.8163 Loop time of 42.6816 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.856 hours/ns, 23.429 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.195 | 42.195 | 42.195 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10188 | 0.10188 | 0.10188 | 0.0 | 0.24 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.3413 | 0.3413 | 0.3413 | 0.0 | 0.80 Other | | 0.04368 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635392 ave 635392 max 635392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635392 Ave neighs/atom = 317.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.615266057323, Press = 3.19710762450974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7546.3118 -7546.3118 -7610.1109 -7610.1109 246.90892 246.90892 23980.286 23980.286 1125.8163 1125.8163 16000 -7543.5498 -7543.5498 -7610.2012 -7610.2012 257.94779 257.94779 23986.585 23986.585 1010.2726 1010.2726 Loop time of 41.726 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.591 hours/ns, 23.966 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.162 | 41.162 | 41.162 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22774 | 0.22774 | 0.22774 | 0.0 | 0.55 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2782 | 0.2782 | 0.2782 | 0.0 | 0.67 Other | | 0.05797 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636258 ave 636258 max 636258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636258 Ave neighs/atom = 318.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.461957870094, Press = 4.27615804560989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7543.5498 -7543.5498 -7610.2012 -7610.2012 257.94779 257.94779 23986.585 23986.585 1010.2726 1010.2726 17000 -7548.0405 -7548.0405 -7613.5191 -7613.5191 253.40882 253.40882 23964.176 23964.176 2007.261 2007.261 Loop time of 40.9516 on 1 procs for 1000 steps with 2000 atoms Performance: 2.110 ns/day, 11.375 hours/ns, 24.419 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.482 | 40.482 | 40.482 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27355 | 0.27355 | 0.27355 | 0.0 | 0.67 Other | | 0.03818 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634478 ave 634478 max 634478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634478 Ave neighs/atom = 317.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.36526936563, Press = 7.58690722020841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7548.0405 -7548.0405 -7613.5191 -7613.5191 253.40882 253.40882 23964.176 23964.176 2007.261 2007.261 18000 -7544.2972 -7544.2972 -7609.4813 -7609.4813 252.26913 252.26913 23988.903 23988.903 852.50483 852.50483 Loop time of 42.5279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.032 ns/day, 11.813 hours/ns, 23.514 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.032 | 42.032 | 42.032 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23128 | 0.23128 | 0.23128 | 0.0 | 0.54 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2315 | 0.2315 | 0.2315 | 0.0 | 0.54 Other | | 0.03298 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636278 ave 636278 max 636278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636278 Ave neighs/atom = 318.139 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.338584437253, Press = 9.22938474593972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7544.2972 -7544.2972 -7609.4813 -7609.4813 252.26913 252.26913 23988.903 23988.903 852.50483 852.50483 19000 -7545.787 -7545.787 -7609.8275 -7609.8275 247.84353 247.84353 24002.848 24002.848 -403.30552 -403.30552 Loop time of 41.3218 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.478 hours/ns, 24.200 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.844 | 40.844 | 40.844 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096293 | 0.096293 | 0.096293 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.353 | 0.353 | 0.353 | 0.0 | 0.85 Other | | 0.02846 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633980 ave 633980 max 633980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633980 Ave neighs/atom = 316.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.414640039156, Press = 7.01825863992746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7545.787 -7545.787 -7609.8275 -7609.8275 247.84353 247.84353 24002.848 24002.848 -403.30552 -403.30552 20000 -7541.7254 -7541.7254 -7608.4111 -7608.4111 258.08052 258.08052 24014.169 24014.169 -924.35025 -924.35025 Loop time of 49.5292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.744 ns/day, 13.758 hours/ns, 20.190 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.925 | 48.925 | 48.925 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37284 | 0.37284 | 0.37284 | 0.0 | 0.75 Other | | 0.08216 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634282 ave 634282 max 634282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634282 Ave neighs/atom = 317.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.608744362955, Press = 3.5891416251375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7541.7254 -7541.7254 -7608.4111 -7608.4111 258.08052 258.08052 24014.169 24014.169 -924.35025 -924.35025 21000 -7544.6667 -7544.6667 -7609.3478 -7609.3478 250.32261 250.32261 24016.904 24016.904 -1556.0987 -1556.0987 Loop time of 44.3603 on 1 procs for 1000 steps with 2000 atoms Performance: 1.948 ns/day, 12.322 hours/ns, 22.543 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.857 | 43.857 | 43.857 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.33 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.28272 | 0.28272 | 0.28272 | 0.0 | 0.64 Other | | 0.07304 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633002 ave 633002 max 633002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633002 Ave neighs/atom = 316.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.662737010029, Press = 2.11682648112257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7544.6667 -7544.6667 -7609.3478 -7609.3478 250.32261 250.32261 24016.904 24016.904 -1556.0987 -1556.0987 22000 -7544.21 -7544.21 -7610.797 -7610.797 257.69833 257.69833 24021.608 24021.608 -1932.8458 -1932.8458 Loop time of 45.7579 on 1 procs for 1000 steps with 2000 atoms Performance: 1.888 ns/day, 12.711 hours/ns, 21.854 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.247 | 45.247 | 45.247 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33061 | 0.33061 | 0.33061 | 0.0 | 0.72 Other | | 0.07102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633886 ave 633886 max 633886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633886 Ave neighs/atom = 316.943 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.646933856528, Press = 1.50585265493609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7544.21 -7544.21 -7610.797 -7610.797 257.69833 257.69833 24021.608 24021.608 -1932.8458 -1932.8458 23000 -7547.0724 -7547.0724 -7610.2385 -7610.2385 244.45933 244.45933 24021.136 24021.136 -1870.1257 -1870.1257 Loop time of 46.5483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.930 hours/ns, 21.483 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.841 | 45.841 | 45.841 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2244 | 0.2244 | 0.2244 | 0.0 | 0.48 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.43614 | 0.43614 | 0.43614 | 0.0 | 0.94 Other | | 0.04679 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633286 ave 633286 max 633286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633286 Ave neighs/atom = 316.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.576816891997, Press = 0.0410069317548357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7547.0724 -7547.0724 -7610.2385 -7610.2385 244.45933 244.45933 24021.136 24021.136 -1870.1257 -1870.1257 24000 -7546.5025 -7546.5025 -7610.6067 -7610.6067 248.0902 248.0902 24025.649 24025.649 -2383.1621 -2383.1621 Loop time of 41.639 on 1 procs for 1000 steps with 2000 atoms Performance: 2.075 ns/day, 11.566 hours/ns, 24.016 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.085 | 41.085 | 41.085 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21306 | 0.21306 | 0.21306 | 0.0 | 0.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.31071 | 0.31071 | 0.31071 | 0.0 | 0.75 Other | | 0.02993 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633072 ave 633072 max 633072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633072 Ave neighs/atom = 316.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.617115560534, Press = -2.77251931264538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7546.5025 -7546.5025 -7610.6067 -7610.6067 248.0902 248.0902 24025.649 24025.649 -2383.1621 -2383.1621 25000 -7545.9083 -7545.9083 -7611.2954 -7611.2954 253.055 253.055 24007.987 24007.987 -1049.4247 -1049.4247 Loop time of 43.0874 on 1 procs for 1000 steps with 2000 atoms Performance: 2.005 ns/day, 11.969 hours/ns, 23.209 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.573 | 42.573 | 42.573 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22229 | 0.22229 | 0.22229 | 0.0 | 0.52 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25434 | 0.25434 | 0.25434 | 0.0 | 0.59 Other | | 0.03761 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633268 ave 633268 max 633268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633268 Ave neighs/atom = 316.634 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.687247595975, Press = -1.24585303425382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7545.9083 -7545.9083 -7611.2954 -7611.2954 253.055 253.055 24007.987 24007.987 -1049.4247 -1049.4247 26000 -7544.3332 -7544.3332 -7609.9924 -7609.9924 254.10781 254.10781 23992.619 23992.619 309.91476 309.91476 Loop time of 48.7249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.535 hours/ns, 20.523 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.122 | 48.122 | 48.122 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14437 | 0.14437 | 0.14437 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42663 | 0.42663 | 0.42663 | 0.0 | 0.88 Other | | 0.03239 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634434 ave 634434 max 634434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634434 Ave neighs/atom = 317.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.598166491562, Press = -0.395464677777182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7544.3332 -7544.3332 -7609.9924 -7609.9924 254.10781 254.10781 23992.619 23992.619 309.91476 309.91476 27000 -7542.7876 -7542.7876 -7607.7238 -7607.7238 251.30986 251.30986 23991.168 23991.168 966.6189 966.6189 Loop time of 37.2017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.322 ns/day, 10.334 hours/ns, 26.880 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.79 | 36.79 | 36.79 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.41 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20048 | 0.20048 | 0.20048 | 0.0 | 0.54 Other | | 0.05779 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635574 ave 635574 max 635574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635574 Ave neighs/atom = 317.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.602513753533, Press = 0.816431114492408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7542.7876 -7542.7876 -7607.7238 -7607.7238 251.30986 251.30986 23991.168 23991.168 966.6189 966.6189 28000 -7544.1888 -7544.1888 -7610.4077 -7610.4077 256.27402 256.27402 23973.73 23973.73 1672.5083 1672.5083 Loop time of 44.226 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.285 hours/ns, 22.611 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.728 | 43.728 | 43.728 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13162 | 0.13162 | 0.13162 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32777 | 0.32777 | 0.32777 | 0.0 | 0.74 Other | | 0.03908 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633630 ave 633630 max 633630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633630 Ave neighs/atom = 316.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.632045983734, Press = 1.41664657216832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7544.1888 -7544.1888 -7610.4077 -7610.4077 256.27402 256.27402 23973.73 23973.73 1672.5083 1672.5083 29000 -7545.1806 -7545.1806 -7611.7093 -7611.7093 257.47297 257.47297 23953.748 23953.748 3392.081 3392.081 Loop time of 36.8044 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.223 hours/ns, 27.171 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.397 | 36.397 | 36.397 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22822 | 0.22822 | 0.22822 | 0.0 | 0.62 Other | | 0.02842 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636582 ave 636582 max 636582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636582 Ave neighs/atom = 318.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.756223935862, Press = 2.81478370876763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7545.1806 -7545.1806 -7611.7093 -7611.7093 257.47297 257.47297 23953.748 23953.748 3392.081 3392.081 30000 -7544.3462 -7544.3462 -7611.4474 -7611.4474 259.6886 259.6886 23949.799 23949.799 3546.7928 3546.7928 Loop time of 35.9656 on 1 procs for 1000 steps with 2000 atoms Performance: 2.402 ns/day, 9.990 hours/ns, 27.804 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.668 | 35.668 | 35.668 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071345 | 0.071345 | 0.071345 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20926 | 0.20926 | 0.20926 | 0.0 | 0.58 Other | | 0.01683 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635060 ave 635060 max 635060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635060 Ave neighs/atom = 317.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.750041750041, Press = 4.22655463154727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7544.3462 -7544.3462 -7611.4474 -7611.4474 259.6886 259.6886 23949.799 23949.799 3546.7928 3546.7928 31000 -7547.3216 -7547.3216 -7611.0125 -7611.0125 246.49022 246.49022 23978.325 23978.325 1473.1382 1473.1382 Loop time of 37.5423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.301 ns/day, 10.428 hours/ns, 26.637 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.139 | 37.139 | 37.139 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23986 | 0.23986 | 0.23986 | 0.0 | 0.64 Other | | 0.0173 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636998 ave 636998 max 636998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636998 Ave neighs/atom = 318.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.696365724629, Press = 3.57880009467687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7547.3216 -7547.3216 -7611.0125 -7611.0125 246.49022 246.49022 23978.325 23978.325 1473.1382 1473.1382 32000 -7543.5244 -7543.5244 -7608.0544 -7608.0544 249.73802 249.73802 23990.458 23990.458 764.23724 764.23724 Loop time of 33.9339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.546 ns/day, 9.426 hours/ns, 29.469 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.591 | 33.591 | 33.591 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096277 | 0.096277 | 0.096277 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19921 | 0.19921 | 0.19921 | 0.0 | 0.59 Other | | 0.04745 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633420 ave 633420 max 633420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633420 Ave neighs/atom = 316.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.662600578835, Press = 3.54822091157856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7543.5244 -7543.5244 -7608.0544 -7608.0544 249.73802 249.73802 23990.458 23990.458 764.23724 764.23724 33000 -7544.4655 -7544.4655 -7609.7974 -7609.7974 252.84125 252.84125 24001.73 24001.73 -229.93259 -229.93259 Loop time of 38.7126 on 1 procs for 1000 steps with 2000 atoms Performance: 2.232 ns/day, 10.754 hours/ns, 25.831 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.301 | 38.301 | 38.301 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090739 | 0.090739 | 0.090739 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28557 | 0.28557 | 0.28557 | 0.0 | 0.74 Other | | 0.03498 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635100 ave 635100 max 635100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635100 Ave neighs/atom = 317.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.656066587587, Press = 3.46359143437924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7544.4655 -7544.4655 -7609.7974 -7609.7974 252.84125 252.84125 24001.73 24001.73 -229.93259 -229.93259 34000 -7544.9502 -7544.9502 -7610.5023 -7610.5023 253.69329 253.69329 24014.576 24014.576 -1472.3252 -1472.3252 Loop time of 38.016 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.560 hours/ns, 26.305 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.535 | 37.535 | 37.535 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14406 | 0.14406 | 0.14406 | 0.0 | 0.38 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.27234 | 0.27234 | 0.27234 | 0.0 | 0.72 Other | | 0.06482 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633662 ave 633662 max 633662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633662 Ave neighs/atom = 316.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.747202281752, Press = 3.53569602977244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7544.9502 -7544.9502 -7610.5023 -7610.5023 253.69329 253.69329 24014.576 24014.576 -1472.3252 -1472.3252 35000 -7543.7731 -7543.7731 -7608.1684 -7608.1684 249.21647 249.21647 24041.904 24041.904 -3392.2874 -3392.2874 Loop time of 37.2069 on 1 procs for 1000 steps with 2000 atoms Performance: 2.322 ns/day, 10.335 hours/ns, 26.877 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.862 | 36.862 | 36.862 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10323 | 0.10323 | 0.10323 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.21121 | 0.21121 | 0.21121 | 0.0 | 0.57 Other | | 0.02999 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634142 ave 634142 max 634142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634142 Ave neighs/atom = 317.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.769821029808, Press = 3.23819808799067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7543.7731 -7543.7731 -7608.1684 -7608.1684 249.21647 249.21647 24041.904 24041.904 -3392.2874 -3392.2874 36000 -7545.2658 -7545.2658 -7610.7756 -7610.7756 253.52932 253.52932 24031.439 24031.439 -2762.819 -2762.819 Loop time of 38.7591 on 1 procs for 1000 steps with 2000 atoms Performance: 2.229 ns/day, 10.766 hours/ns, 25.800 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.311 | 38.311 | 38.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.25173 | 0.25173 | 0.25173 | 0.0 | 0.65 Other | | 0.075 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633708 ave 633708 max 633708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633708 Ave neighs/atom = 316.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.833520392853, Press = 2.17165576211204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7545.2658 -7545.2658 -7610.7756 -7610.7756 253.52932 253.52932 24031.439 24031.439 -2762.819 -2762.819 37000 -7539.938 -7539.938 -7608.1839 -7608.1839 264.11887 264.11887 24024.754 24024.754 -1776.1337 -1776.1337 Loop time of 35.7665 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.935 hours/ns, 27.959 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.424 | 35.424 | 35.424 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063111 | 0.063111 | 0.063111 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24691 | 0.24691 | 0.24691 | 0.0 | 0.69 Other | | 0.03231 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632624 ave 632624 max 632624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632624 Ave neighs/atom = 316.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.900532034593, Press = 1.50880553225412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7539.938 -7539.938 -7608.1839 -7608.1839 264.11887 264.11887 24024.754 24024.754 -1776.1337 -1776.1337 38000 -7545.6719 -7545.6719 -7610.7294 -7610.7294 251.7796 251.7796 24010.644 24010.644 -1225.0843 -1225.0843 Loop time of 34.876 on 1 procs for 1000 steps with 2000 atoms Performance: 2.477 ns/day, 9.688 hours/ns, 28.673 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.393 | 34.393 | 34.393 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15465 | 0.15465 | 0.15465 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.27387 | 0.27387 | 0.27387 | 0.0 | 0.79 Other | | 0.05478 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633468 ave 633468 max 633468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633468 Ave neighs/atom = 316.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.922809025881, Press = 1.35597906387286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7545.6719 -7545.6719 -7610.7294 -7610.7294 251.7796 251.7796 24010.644 24010.644 -1225.0843 -1225.0843 39000 -7543.3892 -7543.3892 -7611.2825 -7611.2825 262.75385 262.75385 24003.621 24003.621 -831.32015 -831.32015 Loop time of 34.3395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.516 ns/day, 9.539 hours/ns, 29.121 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.87 | 33.87 | 33.87 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12372 | 0.12372 | 0.12372 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.31566 | 0.31566 | 0.31566 | 0.0 | 0.92 Other | | 0.02988 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633880 ave 633880 max 633880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633880 Ave neighs/atom = 316.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.909175117723, Press = 0.776528448428909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7543.3892 -7543.3892 -7611.2825 -7611.2825 262.75385 262.75385 24003.621 24003.621 -831.32015 -831.32015 40000 -7542.3174 -7542.3174 -7608.2861 -7608.2861 255.30578 255.30578 24007.599 24007.599 -327.48012 -327.48012 Loop time of 29.7102 on 1 procs for 1000 steps with 2000 atoms Performance: 2.908 ns/day, 8.253 hours/ns, 33.658 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.384 | 29.384 | 29.384 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086182 | 0.086182 | 0.086182 | 0.0 | 0.29 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.21049 | 0.21049 | 0.21049 | 0.0 | 0.71 Other | | 0.02936 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635466 ave 635466 max 635466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635466 Ave neighs/atom = 317.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.921194889983, Press = -0.634574516149437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7542.3174 -7542.3174 -7608.2861 -7608.2861 255.30578 255.30578 24007.599 24007.599 -327.48012 -327.48012 41000 -7546.2054 -7546.2054 -7609.9903 -7609.9903 246.85427 246.85427 23981.044 23981.044 1066.1098 1066.1098 Loop time of 26.9898 on 1 procs for 1000 steps with 2000 atoms Performance: 3.201 ns/day, 7.497 hours/ns, 37.051 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.678 | 26.678 | 26.678 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071899 | 0.071899 | 0.071899 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19636 | 0.19636 | 0.19636 | 0.0 | 0.73 Other | | 0.04305 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632992 ave 632992 max 632992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632992 Ave neighs/atom = 316.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.996816716667, Press = -0.481664901510138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7546.2054 -7546.2054 -7609.9903 -7609.9903 246.85427 246.85427 23981.044 23981.044 1066.1098 1066.1098 42000 -7543.6972 -7543.6972 -7609.5863 -7609.5863 254.99764 254.99764 23980.953 23980.953 1462.8937 1462.8937 Loop time of 29.7039 on 1 procs for 1000 steps with 2000 atoms Performance: 2.909 ns/day, 8.251 hours/ns, 33.666 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.345 | 29.345 | 29.345 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23938 | 0.23938 | 0.23938 | 0.0 | 0.81 Other | | 0.01677 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636458 ave 636458 max 636458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636458 Ave neighs/atom = 318.229 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.972412976383, Press = 0.346070141750596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7543.6972 -7543.6972 -7609.5863 -7609.5863 254.99764 254.99764 23980.953 23980.953 1462.8937 1462.8937 43000 -7547.3605 -7547.3605 -7612.2364 -7612.2364 251.07624 251.07624 23979.333 23979.333 926.40082 926.40082 Loop time of 33.7295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.648 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.279 | 33.279 | 33.279 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13155 | 0.13155 | 0.13155 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26578 | 0.26578 | 0.26578 | 0.0 | 0.79 Other | | 0.05338 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634842 ave 634842 max 634842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634842 Ave neighs/atom = 317.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.922710700778, Press = 1.22249647259799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7547.3605 -7547.3605 -7612.2364 -7612.2364 251.07624 251.07624 23979.333 23979.333 926.40082 926.40082 44000 -7544.5612 -7544.5612 -7609.9962 -7609.9962 253.2404 253.2404 23980.102 23980.102 1254.0107 1254.0107 Loop time of 25.7428 on 1 procs for 1000 steps with 2000 atoms Performance: 3.356 ns/day, 7.151 hours/ns, 38.846 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.453 | 25.453 | 25.453 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084604 | 0.084604 | 0.084604 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17492 | 0.17492 | 0.17492 | 0.0 | 0.68 Other | | 0.03009 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635868 ave 635868 max 635868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635868 Ave neighs/atom = 317.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.906046764764, Press = 1.13813527280463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7544.5612 -7544.5612 -7609.9962 -7609.9962 253.2404 253.2404 23980.102 23980.102 1254.0107 1254.0107 45000 -7546.237 -7546.237 -7610.896 -7610.896 250.23687 250.23687 23969.304 23969.304 2025.0441 2025.0441 Loop time of 32.6032 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.672 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.134 | 32.134 | 32.134 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 0.44 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.29499 | 0.29499 | 0.29499 | 0.0 | 0.90 Other | | 0.02968 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635852 ave 635852 max 635852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635852 Ave neighs/atom = 317.926 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.844533373432, Press = 1.72361118267713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7546.237 -7546.237 -7610.896 -7610.896 250.23687 250.23687 23969.304 23969.304 2025.0441 2025.0441 46000 -7543.3802 -7543.3802 -7611.1691 -7611.1691 262.34988 262.34988 23946.946 23946.946 3812.4421 3812.4421 Loop time of 33.0789 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.189 hours/ns, 30.231 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.538 | 32.538 | 32.538 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15453 | 0.15453 | 0.15453 | 0.0 | 0.47 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.3526 | 0.3526 | 0.3526 | 0.0 | 1.07 Other | | 0.0341 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635338 ave 635338 max 635338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635338 Ave neighs/atom = 317.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.837773608468, Press = 3.09889723914889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7543.3802 -7543.3802 -7611.1691 -7611.1691 262.34988 262.34988 23946.946 23946.946 3812.4421 3812.4421 47000 -7546.7598 -7546.7598 -7610.6943 -7610.6943 247.43277 247.43277 23970.312 23970.312 2093.0903 2093.0903 Loop time of 25.7402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.357 ns/day, 7.150 hours/ns, 38.850 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.424 | 25.424 | 25.424 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075645 | 0.075645 | 0.075645 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19972 | 0.19972 | 0.19972 | 0.0 | 0.78 Other | | 0.04074 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 637054 ave 637054 max 637054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637054 Ave neighs/atom = 318.527 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.850113248191, Press = 2.67330007820538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7546.7598 -7546.7598 -7610.6943 -7610.6943 247.43277 247.43277 23970.312 23970.312 2093.0903 2093.0903 48000 -7543.2351 -7543.2351 -7608.5283 -7608.5283 252.69121 252.69121 23997.072 23997.072 110.1832 110.1832 Loop time of 23.3635 on 1 procs for 1000 steps with 2000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.802 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.132 | 23.132 | 23.132 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059559 | 0.059559 | 0.059559 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.66 Other | | 0.01703 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634712 ave 634712 max 634712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634712 Ave neighs/atom = 317.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.856458246262, Press = 2.14331117203248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7543.2351 -7543.2351 -7608.5283 -7608.5283 252.69121 252.69121 23997.072 23997.072 110.1832 110.1832 49000 -7543.7044 -7543.7044 -7608.9841 -7608.9841 252.63894 252.63894 24002.518 24002.518 -247.63929 -247.63929 Loop time of 25.4266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.398 ns/day, 7.063 hours/ns, 39.329 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.203 | 25.203 | 25.203 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071431 | 0.071431 | 0.071431 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13528 | 0.13528 | 0.13528 | 0.0 | 0.53 Other | | 0.01666 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635482 ave 635482 max 635482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635482 Ave neighs/atom = 317.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.850035625918, Press = 2.28669639229506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7543.7044 -7543.7044 -7608.9841 -7608.9841 252.63894 252.63894 24002.518 24002.518 -247.63929 -247.63929 50000 -7544.1673 -7544.1673 -7609.5911 -7609.5911 253.19694 253.19694 24016.124 24016.124 -1541.7947 -1541.7947 Loop time of 27.6776 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.688 hours/ns, 36.130 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.325 | 27.325 | 27.325 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21752 | 0.21752 | 0.21752 | 0.0 | 0.79 Other | | 0.01698 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634374 ave 634374 max 634374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634374 Ave neighs/atom = 317.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.909729836393, Press = 2.45030591416199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7544.1673 -7544.1673 -7609.5911 -7609.5911 253.19694 253.19694 24016.124 24016.124 -1541.7947 -1541.7947 51000 -7544.3563 -7544.3563 -7610.8283 -7610.8283 257.25378 257.25378 24023.04 24023.04 -2264.6801 -2264.6801 Loop time of 26.9194 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.478 hours/ns, 37.148 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.565 | 26.565 | 26.565 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22743 | 0.22743 | 0.22743 | 0.0 | 0.84 Other | | 0.01668 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634884 ave 634884 max 634884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634884 Ave neighs/atom = 317.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.919314906903, Press = 1.78032351383741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7544.3563 -7544.3563 -7610.8283 -7610.8283 257.25378 257.25378 24023.04 24023.04 -2264.6801 -2264.6801 52000 -7545.1861 -7545.1861 -7610.3628 -7610.3628 252.2405 252.2405 24014.902 24014.902 -1661.0818 -1661.0818 Loop time of 24.7221 on 1 procs for 1000 steps with 2000 atoms Performance: 3.495 ns/day, 6.867 hours/ns, 40.450 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.381 | 24.381 | 24.381 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072514 | 0.072514 | 0.072514 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21794 | 0.21794 | 0.21794 | 0.0 | 0.88 Other | | 0.05088 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634428 ave 634428 max 634428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634428 Ave neighs/atom = 317.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.941616026674, Press = 1.18962597656018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7545.1861 -7545.1861 -7610.3628 -7610.3628 252.2405 252.2405 24014.902 24014.902 -1661.0818 -1661.0818 53000 -7542.081 -7542.081 -7608.5702 -7608.5702 257.32012 257.32012 24014.244 24014.244 -1198.015 -1198.015 Loop time of 25.9516 on 1 procs for 1000 steps with 2000 atoms Performance: 3.329 ns/day, 7.209 hours/ns, 38.533 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.685 | 25.685 | 25.685 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058255 | 0.058255 | 0.058255 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19194 | 0.19194 | 0.19194 | 0.0 | 0.74 Other | | 0.01678 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635228 ave 635228 max 635228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635228 Ave neighs/atom = 317.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.97240176723, Press = 0.959856410610265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7542.081 -7542.081 -7608.5702 -7608.5702 257.32012 257.32012 24014.244 24014.244 -1198.015 -1198.015 54000 -7544.8609 -7544.8609 -7610.4369 -7610.4369 253.78608 253.78608 24009.785 24009.785 -1074.0772 -1074.0772 Loop time of 24.4707 on 1 procs for 1000 steps with 2000 atoms Performance: 3.531 ns/day, 6.797 hours/ns, 40.865 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.165 | 24.165 | 24.165 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083912 | 0.083912 | 0.083912 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17901 | 0.17901 | 0.17901 | 0.0 | 0.73 Other | | 0.04252 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634758 ave 634758 max 634758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634758 Ave neighs/atom = 317.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.99641567447, Press = 0.598933997631221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7544.8609 -7544.8609 -7610.4369 -7610.4369 253.78608 253.78608 24009.785 24009.785 -1074.0772 -1074.0772 55000 -7544.5405 -7544.5405 -7610.0936 -7610.0936 253.69705 253.69705 24012.046 24012.046 -1334.5534 -1334.5534 Loop time of 42.3511 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.764 hours/ns, 23.612 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.887 | 41.887 | 41.887 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075482 | 0.075482 | 0.075482 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35387 | 0.35387 | 0.35387 | 0.0 | 0.84 Other | | 0.03449 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634236 ave 634236 max 634236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634236 Ave neighs/atom = 317.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.955994670794, Press = 0.464629062137861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7544.5405 -7544.5405 -7610.0936 -7610.0936 253.69705 253.69705 24012.046 24012.046 -1334.5534 -1334.5534 56000 -7547.4616 -7547.4616 -7610.9345 -7610.9345 245.64635 245.64635 24012.226 24012.226 -1461.4601 -1461.4601 Loop time of 25.8904 on 1 procs for 1000 steps with 2000 atoms Performance: 3.337 ns/day, 7.192 hours/ns, 38.624 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.624 | 25.624 | 25.624 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057877 | 0.057877 | 0.057877 | 0.0 | 0.22 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.17347 | 0.17347 | 0.17347 | 0.0 | 0.67 Other | | 0.03458 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635378 ave 635378 max 635378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635378 Ave neighs/atom = 317.689 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.94978746459, Press = -0.448285929330399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7547.4616 -7547.4616 -7610.9345 -7610.9345 245.64635 245.64635 24012.226 24012.226 -1461.4601 -1461.4601 57000 -7542.5657 -7542.5657 -7610.1837 -7610.1837 261.68875 261.68875 23990.851 23990.851 417.40529 417.40529 Loop time of 24.3399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.550 ns/day, 6.761 hours/ns, 41.085 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.068 | 24.068 | 24.068 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058114 | 0.058114 | 0.058114 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19688 | 0.19688 | 0.19688 | 0.0 | 0.81 Other | | 0.01685 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634632 ave 634632 max 634632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634632 Ave neighs/atom = 317.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.938457669588, Press = -0.266547951929437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7542.5657 -7542.5657 -7610.1837 -7610.1837 261.68875 261.68875 23990.851 23990.851 417.40529 417.40529 58000 -7546.1667 -7546.1667 -7611.3377 -7611.3377 252.21865 252.21865 23980.653 23980.653 1069.8172 1069.8172 Loop time of 25.9661 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.213 hours/ns, 38.512 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.715 | 25.715 | 25.715 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.51 Other | | 0.0168 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635890 ave 635890 max 635890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635890 Ave neighs/atom = 317.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.962761367456, Press = 0.476699668378798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7546.1667 -7546.1667 -7611.3377 -7611.3377 252.21865 252.21865 23980.653 23980.653 1069.8172 1069.8172 59000 -7546.8104 -7546.8104 -7610.6877 -7610.6877 247.21182 247.21182 23975.822 23975.822 1395.4331 1395.4331 Loop time of 26.0589 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.239 hours/ns, 38.375 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.741 | 25.741 | 25.741 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 0.44 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.66 Other | | 0.02953 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635498 ave 635498 max 635498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635498 Ave neighs/atom = 317.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.96873971256, Press = 0.59385860489734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7546.8104 -7546.8104 -7610.6877 -7610.6877 247.21182 247.21182 23975.822 23975.822 1395.4331 1395.4331 60000 -7543.4359 -7543.4359 -7610.3231 -7610.3231 258.86037 258.86037 23974.77 23974.77 1612.5009 1612.5009 Loop time of 24.335 on 1 procs for 1000 steps with 2000 atoms Performance: 3.550 ns/day, 6.760 hours/ns, 41.093 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.025 | 24.025 | 24.025 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.43 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.1894 | 0.1894 | 0.1894 | 0.0 | 0.78 Other | | 0.0168 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636332 ave 636332 max 636332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636332 Ave neighs/atom = 318.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.935804848827, Press = 0.825612441338319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7543.4359 -7543.4359 -7610.3231 -7610.3231 258.86037 258.86037 23974.77 23974.77 1612.5009 1612.5009 61000 -7546.8371 -7546.8371 -7612.4056 -7612.4056 253.75702 253.75702 23939.538 23939.538 4207.1891 4207.1891 Loop time of 22.7599 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.322 hours/ns, 43.937 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.51 | 22.51 | 22.51 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071255 | 0.071255 | 0.071255 | 0.0 | 0.31 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.71 Other | | 0.01675 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636760 ave 636760 max 636760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636760 Ave neighs/atom = 318.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.913525241328, Press = 1.60784782552343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7546.8371 -7546.8371 -7612.4056 -7612.4056 253.75702 253.75702 23939.538 23939.538 4207.1891 4207.1891 62000 -7543.8773 -7543.8773 -7607.9532 -7607.9532 247.98036 247.98036 23962.778 23962.778 2906.9446 2906.9446 Loop time of 26.9972 on 1 procs for 1000 steps with 2000 atoms Performance: 3.200 ns/day, 7.499 hours/ns, 37.041 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.708 | 26.708 | 26.708 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076363 | 0.076363 | 0.076363 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1944 | 0.1944 | 0.1944 | 0.0 | 0.72 Other | | 0.01795 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636932 ave 636932 max 636932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636932 Ave neighs/atom = 318.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.908962035478, Press = 1.88785163470361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7543.8773 -7543.8773 -7607.9532 -7607.9532 247.98036 247.98036 23962.778 23962.778 2906.9446 2906.9446 63000 -7545.6626 -7545.6626 -7610.8461 -7610.8461 252.2666 252.2666 23991.947 23991.947 185.11182 185.11182 Loop time of 26.3417 on 1 procs for 1000 steps with 2000 atoms Performance: 3.280 ns/day, 7.317 hours/ns, 37.963 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.036 | 26.036 | 26.036 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078651 | 0.078651 | 0.078651 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19224 | 0.19224 | 0.19224 | 0.0 | 0.73 Other | | 0.03444 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636394 ave 636394 max 636394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636394 Ave neighs/atom = 318.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.904866282137, Press = 1.70518276015092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7545.6626 -7545.6626 -7610.8461 -7610.8461 252.2666 252.2666 23991.947 23991.947 185.11182 185.11182 64000 -7543.5894 -7543.5894 -7610.607 -7610.607 259.36494 259.36494 24015.862 24015.862 -1627.3621 -1627.3621 Loop time of 27.6594 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.683 hours/ns, 36.154 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.334 | 27.334 | 27.334 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095137 | 0.095137 | 0.095137 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18 | 0.18 | 0.18 | 0.0 | 0.65 Other | | 0.05057 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635416 ave 635416 max 635416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635416 Ave neighs/atom = 317.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.917142958169, Press = 1.53120232552324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7543.5894 -7543.5894 -7610.607 -7610.607 259.36494 259.36494 24015.862 24015.862 -1627.3621 -1627.3621 65000 -7546.8966 -7546.8966 -7611.5846 -7611.5846 250.34951 250.34951 24009.506 24009.506 -1438.6799 -1438.6799 Loop time of 32.6743 on 1 procs for 1000 steps with 2000 atoms Performance: 2.644 ns/day, 9.076 hours/ns, 30.605 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.291 | 32.291 | 32.291 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21964 | 0.21964 | 0.21964 | 0.0 | 0.67 Other | | 0.04184 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634706 ave 634706 max 634706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634706 Ave neighs/atom = 317.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.931486244307, Press = 0.899698407348233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7546.8966 -7546.8966 -7611.5846 -7611.5846 250.34951 250.34951 24009.506 24009.506 -1438.6799 -1438.6799 66000 -7543.46 -7543.46 -7608.8475 -7608.8475 253.0564 253.0564 24023.555 24023.555 -1950.7119 -1950.7119 Loop time of 28.3875 on 1 procs for 1000 steps with 2000 atoms Performance: 3.044 ns/day, 7.885 hours/ns, 35.227 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.055 | 28.055 | 28.055 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13369 | 0.13369 | 0.13369 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17126 | 0.17126 | 0.17126 | 0.0 | 0.60 Other | | 0.02765 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635186 ave 635186 max 635186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635186 Ave neighs/atom = 317.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.938814588387, Press = 0.539026958964259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7543.46 -7543.46 -7608.8475 -7608.8475 253.0564 253.0564 24023.555 24023.555 -1950.7119 -1950.7119 67000 -7546.9804 -7546.9804 -7611.5225 -7611.5225 249.78471 249.78471 24003.217 24003.217 -886.43224 -886.43224 Loop time of 26.5895 on 1 procs for 1000 steps with 2000 atoms Performance: 3.249 ns/day, 7.386 hours/ns, 37.609 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.242 | 26.242 | 26.242 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.21145 | 0.21145 | 0.21145 | 0.0 | 0.80 Other | | 0.03468 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633966 ave 633966 max 633966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633966 Ave neighs/atom = 316.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.941357888123, Press = 0.400833439742487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7546.9804 -7546.9804 -7611.5225 -7611.5225 249.78471 249.78471 24003.217 24003.217 -886.43224 -886.43224 68000 -7546.2681 -7546.2681 -7609.3617 -7609.3617 244.17872 244.17872 23995.219 23995.219 -24.583674 -24.583674 Loop time of 24.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 3.465 ns/day, 6.927 hours/ns, 40.103 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.652 | 24.652 | 24.652 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077999 | 0.077999 | 0.077999 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.76 Other | | 0.01624 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635432 ave 635432 max 635432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635432 Ave neighs/atom = 317.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.954564744583, Press = 0.546662609536256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7546.2681 -7546.2681 -7609.3617 -7609.3617 244.17872 244.17872 23995.219 23995.219 -24.583674 -24.583674 69000 -7542.036 -7542.036 -7608.5471 -7608.5471 257.40488 257.40488 23996.817 23996.817 322.51752 322.51752 Loop time of 23.0555 on 1 procs for 1000 steps with 2000 atoms Performance: 3.747 ns/day, 6.404 hours/ns, 43.374 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.804 | 22.804 | 22.804 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06347 | 0.06347 | 0.06347 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17097 | 0.17097 | 0.17097 | 0.0 | 0.74 Other | | 0.01673 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636152 ave 636152 max 636152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636152 Ave neighs/atom = 318.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.976831757319, Press = 0.243640633683784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7542.036 -7542.036 -7608.5471 -7608.5471 257.40488 257.40488 23996.817 23996.817 322.51752 322.51752 70000 -7545.2801 -7545.2801 -7611.45 -7611.45 256.08451 256.08451 23975.215 23975.215 1536.9668 1536.9668 Loop time of 27.7021 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.695 hours/ns, 36.098 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.371 | 27.371 | 27.371 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 0.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19463 | 0.19463 | 0.19463 | 0.0 | 0.70 Other | | 0.03456 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635148 ave 635148 max 635148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635148 Ave neighs/atom = 317.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23996.2757473181 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0