# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.565626531839371*${_u_distance} variable latticeconst_converted equal 3.565626531839371*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56562653183937 Lattice spacing in x,y,z = 3.5656265 3.5656265 3.5656265 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.656265 35.656265 35.656265) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45332.2795258328 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45332.2795258328/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45332.2795258328/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45332.2795258328/(1*1*${_u_distance}) variable V0_metal equal 45332.2795258328/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45332.2795258328*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45332.2795258328 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58702.369 -58702.369 -58964.114 -58964.114 253.15 253.15 45332.28 45332.28 6167.3032 6167.3032 1000 -58416.824 -58416.824 -58687.273 -58687.273 261.56813 261.56813 45532.041 45532.041 713.81755 713.81755 Loop time of 72.9943 on 1 procs for 1000 steps with 8000 atoms Performance: 1.184 ns/day, 20.276 hours/ns, 13.700 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.336 | 72.336 | 72.336 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098444 | 0.098444 | 0.098444 | 0.0 | 0.13 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.50719 | 0.50719 | 0.50719 | 0.0 | 0.69 Other | | 0.05268 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58416.824 -58416.824 -58687.273 -58687.273 261.56813 261.56813 45532.041 45532.041 713.81755 713.81755 2000 -58443.605 -58443.605 -58702.122 -58702.122 250.02829 250.02829 45548.587 45548.587 -1889.9626 -1889.9626 Loop time of 77.7152 on 1 procs for 1000 steps with 8000 atoms Performance: 1.112 ns/day, 21.588 hours/ns, 12.867 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.047 | 77.047 | 77.047 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058427 | 0.058427 | 0.058427 | 0.0 | 0.08 Output | 5.12e-05 | 5.12e-05 | 5.12e-05 | 0.0 | 0.00 Modify | 0.47685 | 0.47685 | 0.47685 | 0.0 | 0.61 Other | | 0.133 | | | 0.17 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694630.0 ave 694630 max 694630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694630 Ave neighs/atom = 86.828750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58443.605 -58443.605 -58702.122 -58702.122 250.02829 250.02829 45548.587 45548.587 -1889.9626 -1889.9626 3000 -58432.738 -58432.738 -58691.608 -58691.608 250.36954 250.36954 45544.018 45544.018 -1202.8099 -1202.8099 Loop time of 72.9247 on 1 procs for 1000 steps with 8000 atoms Performance: 1.185 ns/day, 20.257 hours/ns, 13.713 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.225 | 72.225 | 72.225 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058485 | 0.058485 | 0.058485 | 0.0 | 0.08 Output | 5.41e-05 | 5.41e-05 | 5.41e-05 | 0.0 | 0.00 Modify | 0.56857 | 0.56857 | 0.56857 | 0.0 | 0.78 Other | | 0.07282 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694138.0 ave 694138 max 694138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694138 Ave neighs/atom = 86.767250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58432.738 -58432.738 -58691.608 -58691.608 250.36954 250.36954 45544.018 45544.018 -1202.8099 -1202.8099 4000 -58434.658 -58434.658 -58700.331 -58700.331 256.94928 256.94928 45521.94 45521.94 635.27306 635.27306 Loop time of 77.5925 on 1 procs for 1000 steps with 8000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.044 | 77.044 | 77.044 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05781 | 0.05781 | 0.05781 | 0.0 | 0.07 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.45793 | 0.45793 | 0.45793 | 0.0 | 0.59 Other | | 0.03256 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694758.0 ave 694758 max 694758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694758 Ave neighs/atom = 86.844750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58434.658 -58434.658 -58700.331 -58700.331 256.94928 256.94928 45521.94 45521.94 635.27306 635.27306 5000 -58439.226 -58439.226 -58706.788 -58706.788 258.77593 258.77593 45505.446 45505.446 1967.9649 1967.9649 Loop time of 78.0453 on 1 procs for 1000 steps with 8000 atoms Performance: 1.107 ns/day, 21.679 hours/ns, 12.813 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.406 | 77.406 | 77.406 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085663 | 0.085663 | 0.085663 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.52132 | 0.52132 | 0.52132 | 0.0 | 0.67 Other | | 0.03258 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694724.0 ave 694724 max 694724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694724 Ave neighs/atom = 86.840500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.647385526216, Press = -137.959695007972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58439.226 -58439.226 -58706.788 -58706.788 258.77593 258.77593 45505.446 45505.446 1967.9649 1967.9649 6000 -58430.602 -58430.602 -58691.392 -58691.392 252.22679 252.22679 45541.719 45541.719 -743.86486 -743.86486 Loop time of 76.8459 on 1 procs for 1000 steps with 8000 atoms Performance: 1.124 ns/day, 21.346 hours/ns, 13.013 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.159 | 76.159 | 76.159 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057876 | 0.057876 | 0.057876 | 0.0 | 0.08 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.52596 | 0.52596 | 0.52596 | 0.0 | 0.68 Other | | 0.1025 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694412.0 ave 694412 max 694412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694412 Ave neighs/atom = 86.801500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834629660829, Press = 48.1693773233699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58430.602 -58430.602 -58691.392 -58691.392 252.22679 252.22679 45541.719 45541.719 -743.86486 -743.86486 7000 -58440.121 -58440.121 -58696.956 -58696.956 248.40122 248.40122 45566.685 45566.685 -3450.8218 -3450.8218 Loop time of 78.0595 on 1 procs for 1000 steps with 8000 atoms Performance: 1.107 ns/day, 21.683 hours/ns, 12.811 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.531 | 77.531 | 77.531 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05808 | 0.05808 | 0.05808 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.43744 | 0.43744 | 0.43744 | 0.0 | 0.56 Other | | 0.03268 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694154.0 ave 694154 max 694154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694154 Ave neighs/atom = 86.769250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.005752809535, Press = -18.9887733942687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58440.121 -58440.121 -58696.956 -58696.956 248.40122 248.40122 45566.685 45566.685 -3450.8218 -3450.8218 8000 -58432.331 -58432.331 -58699.597 -58699.597 258.48986 258.48986 45537.166 45537.166 -408.253 -408.253 Loop time of 82.2032 on 1 procs for 1000 steps with 8000 atoms Performance: 1.051 ns/day, 22.834 hours/ns, 12.165 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.626 | 81.626 | 81.626 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098756 | 0.098756 | 0.098756 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.44538 | 0.44538 | 0.44538 | 0.0 | 0.54 Other | | 0.03313 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693890.0 ave 693890 max 693890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693890 Ave neighs/atom = 86.736250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.111100003258, Press = -21.824514903191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58432.331 -58432.331 -58699.597 -58699.597 258.48986 258.48986 45537.166 45537.166 -408.253 -408.253 9000 -58436.736 -58436.736 -58701.128 -58701.128 255.70938 255.70938 45519.955 45519.955 919.12955 919.12955 Loop time of 77.0653 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.407 hours/ns, 12.976 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.475 | 76.475 | 76.475 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098428 | 0.098428 | 0.098428 | 0.0 | 0.13 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.45831 | 0.45831 | 0.45831 | 0.0 | 0.59 Other | | 0.03319 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694284.0 ave 694284 max 694284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694284 Ave neighs/atom = 86.785500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.042089766162, Press = -9.71719357451986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58436.736 -58436.736 -58701.128 -58701.128 255.70938 255.70938 45519.955 45519.955 919.12955 919.12955 10000 -58438.313 -58438.313 -58700.444 -58700.444 253.52326 253.52326 45525.719 45525.719 510.38006 510.38006 Loop time of 76.509 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.253 hours/ns, 13.070 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.856 | 75.856 | 75.856 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09865 | 0.09865 | 0.09865 | 0.0 | 0.13 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.52132 | 0.52132 | 0.52132 | 0.0 | 0.68 Other | | 0.03286 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694322.0 ave 694322 max 694322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694322 Ave neighs/atom = 86.790250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.125001021993, Press = -2.47571274340778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58438.313 -58438.313 -58700.444 -58700.444 253.52326 253.52326 45525.719 45525.719 510.38006 510.38006 11000 -58432.383 -58432.383 -58696.07 -58696.07 255.0285 255.0285 45551.507 45551.507 -1832.487 -1832.487 Loop time of 75.675 on 1 procs for 1000 steps with 8000 atoms Performance: 1.142 ns/day, 21.021 hours/ns, 13.214 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.114 | 75.114 | 75.114 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11852 | 0.11852 | 0.11852 | 0.0 | 0.16 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.38954 | 0.38954 | 0.38954 | 0.0 | 0.51 Other | | 0.05261 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694202.0 ave 694202 max 694202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694202 Ave neighs/atom = 86.775250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.016094598289, Press = -1.86646160709285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58432.383 -58432.383 -58696.07 -58696.07 255.0285 255.0285 45551.507 45551.507 -1832.487 -1832.487 12000 -58440.257 -58440.257 -58699.667 -58699.667 250.89221 250.89221 45562.913 45562.913 -3059.259 -3059.259 Loop time of 78.7176 on 1 procs for 1000 steps with 8000 atoms Performance: 1.098 ns/day, 21.866 hours/ns, 12.704 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.176 | 78.176 | 78.176 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079176 | 0.079176 | 0.079176 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.40896 | 0.40896 | 0.40896 | 0.0 | 0.52 Other | | 0.05293 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694074.0 ave 694074 max 694074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694074 Ave neighs/atom = 86.759250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.001881547377, Press = -12.9080016829847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58440.257 -58440.257 -58699.667 -58699.667 250.89221 250.89221 45562.913 45562.913 -3059.259 -3059.259 13000 -58434.304 -58434.304 -58697.241 -58697.241 254.30314 254.30314 45519.035 45519.035 1266.1388 1266.1388 Loop time of 87.9975 on 1 procs for 1000 steps with 8000 atoms Performance: 0.982 ns/day, 24.444 hours/ns, 11.364 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.414 | 87.414 | 87.414 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058864 | 0.058864 | 0.058864 | 0.0 | 0.07 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.49205 | 0.49205 | 0.49205 | 0.0 | 0.56 Other | | 0.03286 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693892.0 ave 693892 max 693892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693892 Ave neighs/atom = 86.736500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910207111508, Press = -12.3498744340794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58434.304 -58434.304 -58697.241 -58697.241 254.30314 254.30314 45519.035 45519.035 1266.1388 1266.1388 14000 -58443.564 -58443.564 -58699.526 -58699.526 247.55716 247.55716 45504.53 45504.53 2190.9446 2190.9446 Loop time of 89.001 on 1 procs for 1000 steps with 8000 atoms Performance: 0.971 ns/day, 24.723 hours/ns, 11.236 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.395 | 88.395 | 88.395 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 0.11 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.47163 | 0.47163 | 0.47163 | 0.0 | 0.53 Other | | 0.0332 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694768.0 ave 694768 max 694768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694768 Ave neighs/atom = 86.846000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.8634045389, Press = -3.2524229967955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58443.564 -58443.564 -58699.526 -58699.526 247.55716 247.55716 45504.53 45504.53 2190.9446 2190.9446 15000 -58434.811 -58434.811 -58694.457 -58694.457 251.11978 251.11978 45525.865 45525.865 569.38102 569.38102 Loop time of 87.1986 on 1 procs for 1000 steps with 8000 atoms Performance: 0.991 ns/day, 24.222 hours/ns, 11.468 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.579 | 86.579 | 86.579 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11684 | 0.11684 | 0.11684 | 0.0 | 0.13 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.44949 | 0.44949 | 0.44949 | 0.0 | 0.52 Other | | 0.05283 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694614.0 ave 694614 max 694614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694614 Ave neighs/atom = 86.826750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.817263965396, Press = 0.396006120440018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58434.811 -58434.811 -58694.457 -58694.457 251.11978 251.11978 45525.865 45525.865 569.38102 569.38102 16000 -58435.456 -58435.456 -58696.611 -58696.611 252.57939 252.57939 45551.093 45551.093 -1940.9779 -1940.9779 Loop time of 109.781 on 1 procs for 1000 steps with 8000 atoms Performance: 0.787 ns/day, 30.495 hours/ns, 9.109 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.99 | 108.99 | 108.99 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.14 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.60125 | 0.60125 | 0.60125 | 0.0 | 0.55 Other | | 0.03276 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694514.0 ave 694514 max 694514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694514 Ave neighs/atom = 86.814250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.808939144341, Press = -2.29408455562261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58435.456 -58435.456 -58696.611 -58696.611 252.57939 252.57939 45551.093 45551.093 -1940.9779 -1940.9779 17000 -58435.088 -58435.088 -58694.088 -58694.088 250.49547 250.49547 45542.554 45542.554 -900.26674 -900.26674 Loop time of 108.695 on 1 procs for 1000 steps with 8000 atoms Performance: 0.795 ns/day, 30.193 hours/ns, 9.200 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.9 | 107.9 | 107.9 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18013 | 0.18013 | 0.18013 | 0.0 | 0.17 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.55747 | 0.55747 | 0.55747 | 0.0 | 0.51 Other | | 0.05301 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694212.0 ave 694212 max 694212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694212 Ave neighs/atom = 86.776500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.894413158411, Press = -6.84210556469932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58435.088 -58435.088 -58694.088 -58694.088 250.49547 250.49547 45542.554 45542.554 -900.26674 -900.26674 18000 -58427.618 -58427.618 -58692.926 -58692.926 256.59553 256.59553 45508.382 45508.382 2405.7729 2405.7729 Loop time of 111.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.872 hours/ns, 8.998 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.26 | 110.26 | 110.26 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099304 | 0.099304 | 0.099304 | 0.0 | 0.09 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.65177 | 0.65177 | 0.65177 | 0.0 | 0.59 Other | | 0.1273 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694388.0 ave 694388 max 694388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694388 Ave neighs/atom = 86.798500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.965676562296, Press = -5.31662523239126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58427.618 -58427.618 -58692.926 -58692.926 256.59553 256.59553 45508.382 45508.382 2405.7729 2405.7729 19000 -58439.107 -58439.107 -58697.831 -58697.831 250.22793 250.22793 45496.696 45496.696 3170.3628 3170.3628 Loop time of 113.441 on 1 procs for 1000 steps with 8000 atoms Performance: 0.762 ns/day, 31.511 hours/ns, 8.815 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.53 | 112.53 | 112.53 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.11 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.70748 | 0.70748 | 0.70748 | 0.0 | 0.62 Other | | 0.08138 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694826.0 ave 694826 max 694826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694826 Ave neighs/atom = 86.853250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.022639303599, Press = 1.96911093385797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58439.107 -58439.107 -58697.831 -58697.831 250.22793 250.22793 45496.696 45496.696 3170.3628 3170.3628 20000 -58432.999 -58432.999 -58699.075 -58699.075 257.33857 257.33857 45546.416 45546.416 -1446.1969 -1446.1969 Loop time of 125.462 on 1 procs for 1000 steps with 8000 atoms Performance: 0.689 ns/day, 34.851 hours/ns, 7.971 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.64 | 124.64 | 124.64 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080934 | 0.080934 | 0.080934 | 0.0 | 0.06 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.70819 | 0.70819 | 0.70819 | 0.0 | 0.56 Other | | 0.03434 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694842.0 ave 694842 max 694842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694842 Ave neighs/atom = 86.855250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.01886880069, Press = 0.678561164864824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58432.999 -58432.999 -58699.075 -58699.075 257.33857 257.33857 45546.416 45546.416 -1446.1969 -1446.1969 21000 -58439.037 -58439.037 -58699.617 -58699.617 252.02274 252.02274 45541.427 45541.427 -1015.3462 -1015.3462 Loop time of 126.751 on 1 procs for 1000 steps with 8000 atoms Performance: 0.682 ns/day, 35.209 hours/ns, 7.889 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.83 | 125.83 | 125.83 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.10 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.72939 | 0.72939 | 0.72939 | 0.0 | 0.58 Other | | 0.06358 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693982.0 ave 693982 max 693982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693982 Ave neighs/atom = 86.747750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.039674160568, Press = -3.04313906707151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58439.037 -58439.037 -58699.617 -58699.617 252.02274 252.02274 45541.427 45541.427 -1015.3462 -1015.3462 22000 -58433.531 -58433.531 -58696.077 -58696.077 253.92486 253.92486 45528.848 45528.848 279.9035 279.9035 Loop time of 124.402 on 1 procs for 1000 steps with 8000 atoms Performance: 0.695 ns/day, 34.556 hours/ns, 8.038 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.52 | 123.52 | 123.52 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.09 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.69018 | 0.69018 | 0.69018 | 0.0 | 0.55 Other | | 0.07827 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694072.0 ave 694072 max 694072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694072 Ave neighs/atom = 86.759000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087910751104, Press = -3.46872151451283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58433.531 -58433.531 -58696.077 -58696.077 253.92486 253.92486 45528.848 45528.848 279.9035 279.9035 23000 -58437.517 -58437.517 -58696.847 -58696.847 250.81416 250.81416 45513.298 45513.298 1612.1858 1612.1858 Loop time of 121.466 on 1 procs for 1000 steps with 8000 atoms Performance: 0.711 ns/day, 33.741 hours/ns, 8.233 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.48 | 120.48 | 120.48 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.10 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.78865 | 0.78865 | 0.78865 | 0.0 | 0.65 Other | | 0.08238 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694456.0 ave 694456 max 694456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694456 Ave neighs/atom = 86.807000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.132489841546, Press = -1.76237854862074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58437.517 -58437.517 -58696.847 -58696.847 250.81416 250.81416 45513.298 45513.298 1612.1858 1612.1858 24000 -58430.32 -58430.32 -58693.815 -58693.815 254.84326 254.84326 45528.635 45528.635 351.50697 351.50697 Loop time of 119.399 on 1 procs for 1000 steps with 8000 atoms Performance: 0.724 ns/day, 33.166 hours/ns, 8.375 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.66 | 118.66 | 118.66 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098842 | 0.098842 | 0.098842 | 0.0 | 0.08 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.57067 | 0.57067 | 0.57067 | 0.0 | 0.48 Other | | 0.07294 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694692.0 ave 694692 max 694692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694692 Ave neighs/atom = 86.836500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.167335249919, Press = 1.57243570275131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58430.32 -58430.32 -58693.815 -58693.815 254.84326 254.84326 45528.635 45528.635 351.50697 351.50697 25000 -58437.93 -58437.93 -58696.384 -58696.384 249.96679 249.96679 45567.221 45567.221 -3285.8629 -3285.8629 Loop time of 113.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.759 ns/day, 31.617 hours/ns, 8.786 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.1 | 113.1 | 113.1 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.54917 | 0.54917 | 0.54917 | 0.0 | 0.48 Other | | 0.03297 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694484.0 ave 694484 max 694484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694484 Ave neighs/atom = 86.810500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178546078204, Press = -0.970295401174853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58437.93 -58437.93 -58696.384 -58696.384 249.96679 249.96679 45567.221 45567.221 -3285.8629 -3285.8629 26000 -58434.411 -58434.411 -58699.917 -58699.917 256.78738 256.78738 45545.409 45545.409 -1326.4445 -1326.4445 Loop time of 108.573 on 1 procs for 1000 steps with 8000 atoms Performance: 0.796 ns/day, 30.159 hours/ns, 9.210 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.81 | 107.81 | 107.81 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079269 | 0.079269 | 0.079269 | 0.0 | 0.07 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.60088 | 0.60088 | 0.60088 | 0.0 | 0.55 Other | | 0.08509 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693960.0 ave 693960 max 693960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693960 Ave neighs/atom = 86.745000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173227882546, Press = -4.29806522080716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.411 -58434.411 -58699.917 -58699.917 256.78738 256.78738 45545.409 45545.409 -1326.4445 -1326.4445 27000 -58440.709 -58440.709 -58699.733 -58699.733 250.51871 250.51871 45515.314 45515.314 1384.89 1384.89 Loop time of 103.324 on 1 procs for 1000 steps with 8000 atoms Performance: 0.836 ns/day, 28.701 hours/ns, 9.678 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.64 | 102.64 | 102.64 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099488 | 0.099488 | 0.099488 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.54773 | 0.54773 | 0.54773 | 0.0 | 0.53 Other | | 0.03327 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693940.0 ave 693940 max 693940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693940 Ave neighs/atom = 86.742500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158676908513, Press = -2.69014076501307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58440.709 -58440.709 -58699.733 -58699.733 250.51871 250.51871 45515.314 45515.314 1384.89 1384.89 28000 -58433.784 -58433.784 -58698.533 -58698.533 256.05522 256.05522 45517.706 45517.706 1289.47 1289.47 Loop time of 96.151 on 1 procs for 1000 steps with 8000 atoms Performance: 0.899 ns/day, 26.709 hours/ns, 10.400 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.425 | 95.425 | 95.425 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.15 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.54488 | 0.54488 | 0.54488 | 0.0 | 0.57 Other | | 0.03261 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694376.0 ave 694376 max 694376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694376 Ave neighs/atom = 86.797000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.127053903115, Press = -0.67015536915878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58433.784 -58433.784 -58698.533 -58698.533 256.05522 256.05522 45517.706 45517.706 1289.47 1289.47 29000 -58436.803 -58436.803 -58697.475 -58697.475 252.1126 252.1126 45536.648 45536.648 -562.59826 -562.59826 Loop time of 82.5246 on 1 procs for 1000 steps with 8000 atoms Performance: 1.047 ns/day, 22.923 hours/ns, 12.118 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.928 | 81.928 | 81.928 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078493 | 0.078493 | 0.078493 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.48503 | 0.48503 | 0.48503 | 0.0 | 0.59 Other | | 0.03264 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694626.0 ave 694626 max 694626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694626 Ave neighs/atom = 86.828250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.077993312915, Press = -0.440069565827354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58436.803 -58436.803 -58697.475 -58697.475 252.1126 252.1126 45536.648 45536.648 -562.59826 -562.59826 30000 -58439.995 -58439.995 -58698.332 -58698.332 249.85373 249.85373 45545.243 45545.243 -1454.1157 -1454.1157 Loop time of 74.8125 on 1 procs for 1000 steps with 8000 atoms Performance: 1.155 ns/day, 20.781 hours/ns, 13.367 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.197 | 74.197 | 74.197 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092893 | 0.092893 | 0.092893 | 0.0 | 0.12 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.46543 | 0.46543 | 0.46543 | 0.0 | 0.62 Other | | 0.05702 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694312.0 ave 694312 max 694312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694312 Ave neighs/atom = 86.789000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.067492519727, Press = -1.79764989911433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58439.995 -58439.995 -58698.332 -58698.332 249.85373 249.85373 45545.243 45545.243 -1454.1157 -1454.1157 31000 -58435.369 -58435.369 -58697.503 -58697.503 253.52639 253.52639 45535.208 45535.208 -409.7492 -409.7492 Loop time of 71.6344 on 1 procs for 1000 steps with 8000 atoms Performance: 1.206 ns/day, 19.898 hours/ns, 13.960 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.099 | 71.099 | 71.099 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070062 | 0.070062 | 0.070062 | 0.0 | 0.10 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.43208 | 0.43208 | 0.43208 | 0.0 | 0.60 Other | | 0.03302 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694106.0 ave 694106 max 694106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694106 Ave neighs/atom = 86.763250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.095459670309, Press = -3.82156841445698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58435.369 -58435.369 -58697.503 -58697.503 253.52639 253.52639 45535.208 45535.208 -409.7492 -409.7492 32000 -58430.114 -58430.114 -58693.222 -58693.222 254.46883 254.46883 45493.501 45493.501 3754.0612 3754.0612 Loop time of 63.5514 on 1 procs for 1000 steps with 8000 atoms Performance: 1.360 ns/day, 17.653 hours/ns, 15.735 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.093 | 63.093 | 63.093 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058612 | 0.058612 | 0.058612 | 0.0 | 0.09 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.36754 | 0.36754 | 0.36754 | 0.0 | 0.58 Other | | 0.03255 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694428.0 ave 694428 max 694428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694428 Ave neighs/atom = 86.803500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.120704071751, Press = -2.09432675952787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58430.114 -58430.114 -58693.222 -58693.222 254.46883 254.46883 45493.501 45493.501 3754.0612 3754.0612 33000 -58438.007 -58438.007 -58699.354 -58699.354 252.76563 252.76563 45513.864 45513.864 1557.8938 1557.8938 Loop time of 58.0736 on 1 procs for 1000 steps with 8000 atoms Performance: 1.488 ns/day, 16.132 hours/ns, 17.220 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.62 | 57.62 | 57.62 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 0.10 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.36251 | 0.36251 | 0.36251 | 0.0 | 0.62 Other | | 0.03273 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695116.0 ave 695116 max 695116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695116 Ave neighs/atom = 86.889500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.155482622663, Press = 0.760286541628092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58438.007 -58438.007 -58699.354 -58699.354 252.76563 252.76563 45513.864 45513.864 1557.8938 1557.8938 34000 -58442.242 -58442.242 -58697.565 -58697.565 246.93836 246.93836 45539.812 45539.812 -924.6801 -924.6801 Loop time of 51.4741 on 1 procs for 1000 steps with 8000 atoms Performance: 1.679 ns/day, 14.298 hours/ns, 19.427 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.085 | 51.085 | 51.085 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056501 | 0.056501 | 0.056501 | 0.0 | 0.11 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.30051 | 0.30051 | 0.30051 | 0.0 | 0.58 Other | | 0.03159 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694646.0 ave 694646 max 694646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694646 Ave neighs/atom = 86.830750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.159660238671, Press = -0.637326794717755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58442.242 -58442.242 -58697.565 -58697.565 246.93836 246.93836 45539.812 45539.812 -924.6801 -924.6801 35000 -58434.522 -58434.522 -58696.326 -58696.326 253.20732 253.20732 45542.261 45542.261 -913.78561 -913.78561 Loop time of 48.8377 on 1 procs for 1000 steps with 8000 atoms Performance: 1.769 ns/day, 13.566 hours/ns, 20.476 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.457 | 48.457 | 48.457 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054643 | 0.054643 | 0.054643 | 0.0 | 0.11 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.29533 | 0.29533 | 0.29533 | 0.0 | 0.60 Other | | 0.03087 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694330.0 ave 694330 max 694330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694330 Ave neighs/atom = 86.791250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.130258015116, Press = -1.79488891669979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58434.522 -58434.522 -58696.326 -58696.326 253.20732 253.20732 45542.261 45542.261 -913.78561 -913.78561 36000 -58441.426 -58441.426 -58700.639 -58700.639 250.70131 250.70131 45522.433 45522.433 513.49812 513.49812 Loop time of 49.0737 on 1 procs for 1000 steps with 8000 atoms Performance: 1.761 ns/day, 13.632 hours/ns, 20.378 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.693 | 48.693 | 48.693 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054954 | 0.054954 | 0.054954 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.29515 | 0.29515 | 0.29515 | 0.0 | 0.60 Other | | 0.03089 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694370.0 ave 694370 max 694370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694370 Ave neighs/atom = 86.796250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.094054387169, Press = -2.05603226014794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58441.426 -58441.426 -58700.639 -58700.639 250.70131 250.70131 45522.433 45522.433 513.49812 513.49812 37000 -58438.321 -58438.321 -58699.847 -58699.847 252.93883 252.93883 45512.013 45512.013 1603.6584 1603.6584 Loop time of 49.8034 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.834 hours/ns, 20.079 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.419 | 49.419 | 49.419 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05495 | 0.05495 | 0.05495 | 0.0 | 0.11 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.29656 | 0.29656 | 0.29656 | 0.0 | 0.60 Other | | 0.03282 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694566.0 ave 694566 max 694566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694566 Ave neighs/atom = 86.820750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.09406297679, Press = -0.878210910379974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58438.321 -58438.321 -58699.847 -58699.847 252.93883 252.93883 45512.013 45512.013 1603.6584 1603.6584 38000 -58438.909 -58438.909 -58698.804 -58698.804 251.36106 251.36106 45529.331 45529.331 34.085926 34.085926 Loop time of 49.6231 on 1 procs for 1000 steps with 8000 atoms Performance: 1.741 ns/day, 13.784 hours/ns, 20.152 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.239 | 49.239 | 49.239 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055696 | 0.055696 | 0.055696 | 0.0 | 0.11 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.29706 | 0.29706 | 0.29706 | 0.0 | 0.60 Other | | 0.03119 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694624.0 ave 694624 max 694624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694624 Ave neighs/atom = 86.828000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.083794549164, Press = 0.519502960784898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58438.909 -58438.909 -58698.804 -58698.804 251.36106 251.36106 45529.331 45529.331 34.085926 34.085926 39000 -58437.392 -58437.392 -58697.205 -58697.205 251.28149 251.28149 45573.434 45573.434 -3975.753 -3975.753 Loop time of 49.2626 on 1 procs for 1000 steps with 8000 atoms Performance: 1.754 ns/day, 13.684 hours/ns, 20.299 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.882 | 48.882 | 48.882 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054814 | 0.054814 | 0.054814 | 0.0 | 0.11 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.29497 | 0.29497 | 0.29497 | 0.0 | 0.60 Other | | 0.0308 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694494.0 ave 694494 max 694494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694494 Ave neighs/atom = 86.811750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.108526949124, Press = -0.942803865674721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58437.392 -58437.392 -58697.205 -58697.205 251.28149 251.28149 45573.434 45573.434 -3975.753 -3975.753 40000 -58431.911 -58431.911 -58695.035 -58695.035 254.48374 254.48374 45546.476 45546.476 -1106.8844 -1106.8844 Loop time of 49.7602 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.822 hours/ns, 20.096 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.377 | 49.377 | 49.377 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055129 | 0.055129 | 0.055129 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.2964 | 0.2964 | 0.2964 | 0.0 | 0.60 Other | | 0.03149 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693770.0 ave 693770 max 693770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693770 Ave neighs/atom = 86.721250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.126336055815, Press = -3.03452622988453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58431.911 -58431.911 -58695.035 -58695.035 254.48374 254.48374 45546.476 45546.476 -1106.8844 -1106.8844 41000 -58440.419 -58440.419 -58699.912 -58699.912 250.9722 250.9722 45518.252 45518.252 1046.668 1046.668 Loop time of 49.6404 on 1 procs for 1000 steps with 8000 atoms Performance: 1.741 ns/day, 13.789 hours/ns, 20.145 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.258 | 49.258 | 49.258 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054978 | 0.054978 | 0.054978 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.2965 | 0.2965 | 0.2965 | 0.0 | 0.60 Other | | 0.03103 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694192.0 ave 694192 max 694192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694192 Ave neighs/atom = 86.774000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.12239279172, Press = -1.4676813467904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58440.419 -58440.419 -58699.912 -58699.912 250.9722 250.9722 45518.252 45518.252 1046.668 1046.668 42000 -58433.877 -58433.877 -58698.29 -58698.29 255.73013 255.73013 45523.186 45523.186 852.9062 852.9062 Loop time of 47.302 on 1 procs for 1000 steps with 8000 atoms Performance: 1.827 ns/day, 13.139 hours/ns, 21.141 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.929 | 46.929 | 46.929 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053429 | 0.053429 | 0.053429 | 0.0 | 0.11 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.28901 | 0.28901 | 0.28901 | 0.0 | 0.61 Other | | 0.03003 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694356.0 ave 694356 max 694356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694356 Ave neighs/atom = 86.794500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.102535287258, Press = -0.527480014710583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58433.877 -58433.877 -58698.29 -58698.29 255.73013 255.73013 45523.186 45523.186 852.9062 852.9062 43000 -58435.54 -58435.54 -58695.735 -58695.735 251.6507 251.6507 45542.306 45542.306 -906.04085 -906.04085 Loop time of 46.3062 on 1 procs for 1000 steps with 8000 atoms Performance: 1.866 ns/day, 12.863 hours/ns, 21.595 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.937 | 45.937 | 45.937 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053502 | 0.053502 | 0.053502 | 0.0 | 0.12 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.28629 | 0.28629 | 0.28629 | 0.0 | 0.62 Other | | 0.0297 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694436.0 ave 694436 max 694436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694436 Ave neighs/atom = 86.804500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.097624548489, Press = -0.329804030846714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58435.54 -58435.54 -58695.735 -58695.735 251.6507 251.6507 45542.306 45542.306 -906.04085 -906.04085 44000 -58434.946 -58434.946 -58696.894 -58696.894 253.3458 253.3458 45562.304 45562.304 -2868.6641 -2868.6641 Loop time of 45.6608 on 1 procs for 1000 steps with 8000 atoms Performance: 1.892 ns/day, 12.684 hours/ns, 21.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.291 | 45.291 | 45.291 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052858 | 0.052858 | 0.052858 | 0.0 | 0.12 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.28719 | 0.28719 | 0.28719 | 0.0 | 0.63 Other | | 0.02946 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694156.0 ave 694156 max 694156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694156 Ave neighs/atom = 86.769500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.106994225488, Press = -2.08611086648322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58434.946 -58434.946 -58696.894 -58696.894 253.3458 253.3458 45562.304 45562.304 -2868.6641 -2868.6641 45000 -58432.985 -58432.985 -58694.67 -58694.67 253.09177 253.09177 45519.219 45519.219 1243.361 1243.361 Loop time of 47.0027 on 1 procs for 1000 steps with 8000 atoms Performance: 1.838 ns/day, 13.056 hours/ns, 21.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.631 | 46.631 | 46.631 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053373 | 0.053373 | 0.053373 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28857 | 0.28857 | 0.28857 | 0.0 | 0.61 Other | | 0.02987 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693952.0 ave 693952 max 693952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693952 Ave neighs/atom = 86.744000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.111868069047, Press = -2.9246090180452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58432.985 -58432.985 -58694.67 -58694.67 253.09177 253.09177 45519.219 45519.219 1243.361 1243.361 46000 -58435.076 -58435.076 -58698.625 -58698.625 254.89433 254.89433 45497.334 45497.334 3216.9749 3216.9749 Loop time of 45.1582 on 1 procs for 1000 steps with 8000 atoms Performance: 1.913 ns/day, 12.544 hours/ns, 22.144 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.794 | 44.794 | 44.794 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051856 | 0.051856 | 0.051856 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28314 | 0.28314 | 0.28314 | 0.0 | 0.63 Other | | 0.02909 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694530.0 ave 694530 max 694530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694530 Ave neighs/atom = 86.816250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.128401208261, Press = -0.527415070372057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58435.076 -58435.076 -58698.625 -58698.625 254.89433 254.89433 45497.334 45497.334 3216.9749 3216.9749 47000 -58435.939 -58435.939 -58697.959 -58697.959 253.41657 253.41657 45528.627 45528.627 241.49686 241.49686 Loop time of 44.4616 on 1 procs for 1000 steps with 8000 atoms Performance: 1.943 ns/day, 12.350 hours/ns, 22.491 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.101 | 44.101 | 44.101 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051302 | 0.051302 | 0.051302 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.28038 | 0.28038 | 0.28038 | 0.0 | 0.63 Other | | 0.02896 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694694.0 ave 694694 max 694694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694694 Ave neighs/atom = 86.836750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.122115340097, Press = 0.472363567469165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58435.939 -58435.939 -58697.959 -58697.959 253.41657 253.41657 45528.627 45528.627 241.49686 241.49686 48000 -58433.993 -58433.993 -58696.078 -58696.078 253.47845 253.47845 45552.553 45552.553 -1799.7989 -1799.7989 Loop time of 47.8597 on 1 procs for 1000 steps with 8000 atoms Performance: 1.805 ns/day, 13.294 hours/ns, 20.894 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.481 | 47.481 | 47.481 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055593 | 0.055593 | 0.055593 | 0.0 | 0.12 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.29207 | 0.29207 | 0.29207 | 0.0 | 0.61 Other | | 0.03058 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694452.0 ave 694452 max 694452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694452 Ave neighs/atom = 86.806500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.123240755858, Press = -0.703735421721652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58433.993 -58433.993 -58696.078 -58696.078 253.47845 253.47845 45552.553 45552.553 -1799.7989 -1799.7989 49000 -58428.727 -58428.727 -58694.39 -58694.39 256.93939 256.93939 45542.346 45542.346 -817.54419 -817.54419 Loop time of 44.4139 on 1 procs for 1000 steps with 8000 atoms Performance: 1.945 ns/day, 12.337 hours/ns, 22.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.054 | 44.054 | 44.054 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05119 | 0.05119 | 0.05119 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27965 | 0.27965 | 0.27965 | 0.0 | 0.63 Other | | 0.02876 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693992.0 ave 693992 max 693992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693992 Ave neighs/atom = 86.749000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.132924447562, Press = -1.7083480765486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58428.727 -58428.727 -58694.39 -58694.39 256.93939 256.93939 45542.346 45542.346 -817.54419 -817.54419 50000 -58437.167 -58437.167 -58696.52 -58696.52 250.8364 250.8364 45509.949 45509.949 2060.4733 2060.4733 Loop time of 44.8461 on 1 procs for 1000 steps with 8000 atoms Performance: 1.927 ns/day, 12.457 hours/ns, 22.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.481 | 44.481 | 44.481 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051721 | 0.051721 | 0.051721 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28449 | 0.28449 | 0.28449 | 0.0 | 0.63 Other | | 0.02906 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694380.0 ave 694380 max 694380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694380 Ave neighs/atom = 86.797500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.145605711953, Press = -1.4158281988787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58437.167 -58437.167 -58696.52 -58696.52 250.8364 250.8364 45509.949 45509.949 2060.4733 2060.4733 51000 -58430.441 -58430.441 -58695 -58695 255.87195 255.87195 45496.544 45496.544 3431.1284 3431.1284 Loop time of 43.6956 on 1 procs for 1000 steps with 8000 atoms Performance: 1.977 ns/day, 12.138 hours/ns, 22.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.338 | 43.338 | 43.338 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050838 | 0.050838 | 0.050838 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.27827 | 0.27827 | 0.27827 | 0.0 | 0.64 Other | | 0.02863 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694710.0 ave 694710 max 694710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694710 Ave neighs/atom = 86.838750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168003304613, Press = 0.62223748975372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58430.441 -58430.441 -58695 -58695 255.87195 255.87195 45496.544 45496.544 3431.1284 3431.1284 52000 -58438.654 -58438.654 -58697.512 -58697.512 250.35825 250.35825 45546.583 45546.583 -1482.1151 -1482.1151 Loop time of 43.0366 on 1 procs for 1000 steps with 8000 atoms Performance: 2.008 ns/day, 11.955 hours/ns, 23.236 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.681 | 42.681 | 42.681 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050471 | 0.050471 | 0.050471 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.27653 | 0.27653 | 0.27653 | 0.0 | 0.64 Other | | 0.02834 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695002.0 ave 695002 max 695002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695002 Ave neighs/atom = 86.875250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181608952191, Press = 0.633420867702062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58438.654 -58438.654 -58697.512 -58697.512 250.35825 250.35825 45546.583 45546.583 -1482.1151 -1482.1151 53000 -58440.188 -58440.188 -58700.785 -58700.785 252.03935 252.03935 45545.371 45545.371 -1495.896 -1495.896 Loop time of 44.1092 on 1 procs for 1000 steps with 8000 atoms Performance: 1.959 ns/day, 12.253 hours/ns, 22.671 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.748 | 43.748 | 43.748 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05095 | 0.05095 | 0.05095 | 0.0 | 0.12 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.28125 | 0.28125 | 0.28125 | 0.0 | 0.64 Other | | 0.02868 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694372.0 ave 694372 max 694372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694372 Ave neighs/atom = 86.796500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187300650091, Press = -1.0432227725757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58440.188 -58440.188 -58700.785 -58700.785 252.03935 252.03935 45545.371 45545.371 -1495.896 -1495.896 54000 -58435.223 -58435.223 -58696.982 -58696.982 253.1639 253.1639 45531.046 45531.046 38.670198 38.670198 Loop time of 42.8305 on 1 procs for 1000 steps with 8000 atoms Performance: 2.017 ns/day, 11.897 hours/ns, 23.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.476 | 42.476 | 42.476 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050176 | 0.050176 | 0.050176 | 0.0 | 0.12 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.27625 | 0.27625 | 0.27625 | 0.0 | 0.64 Other | | 0.02816 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694270.0 ave 694270 max 694270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694270 Ave neighs/atom = 86.783750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178237439658, Press = -1.25109377708527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58435.223 -58435.223 -58696.982 -58696.982 253.1639 253.1639 45531.046 45531.046 38.670198 38.670198 55000 -58439.552 -58439.552 -58700.356 -58700.356 252.24004 252.24004 45514.112 45514.112 1530.612 1530.612 Loop time of 41.9002 on 1 procs for 1000 steps with 8000 atoms Performance: 2.062 ns/day, 11.639 hours/ns, 23.866 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.55 | 41.55 | 41.55 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049283 | 0.049283 | 0.049283 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27298 | 0.27298 | 0.27298 | 0.0 | 0.65 Other | | 0.02748 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694284.0 ave 694284 max 694284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694284 Ave neighs/atom = 86.785500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1739672403, Press = -0.741539144276142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58439.552 -58439.552 -58700.356 -58700.356 252.24004 252.24004 45514.112 45514.112 1530.612 1530.612 56000 -58434.731 -58434.731 -58697.224 -58697.224 253.87359 253.87359 45524.571 45524.571 638.34411 638.34411 Loop time of 41.4061 on 1 procs for 1000 steps with 8000 atoms Performance: 2.087 ns/day, 11.502 hours/ns, 24.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.059 | 41.059 | 41.059 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048819 | 0.048819 | 0.048819 | 0.0 | 0.12 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.27062 | 0.27062 | 0.27062 | 0.0 | 0.65 Other | | 0.02731 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694500.0 ave 694500 max 694500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694500 Ave neighs/atom = 86.812500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 45531.359026948 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0