# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.999911956489086*${_u_distance} variable latticeconst_converted equal 2.999911956489086*1 lattice bcc ${latticeconst_converted} lattice bcc 2.99991195648909 Lattice spacing in x,y,z = 2.9999120 2.9999120 2.9999120 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.999120 29.999120 29.999120) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 26997.6228949697 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6228949697/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6228949697/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6228949697/(1*1*${_u_distance}) variable V0_metal equal 26997.6228949697/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 26997.6228949697*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 26997.6228949697 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10519.085 -10519.085 -10600 -10600 313.15 313.15 26997.623 26997.623 3201.3023 3201.3023 1000 -10438.756 -10438.756 -10516.456 -10516.456 300.70667 300.70667 27145.936 27145.936 2544.4772 2544.4772 Loop time of 67.3477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.283 ns/day, 18.708 hours/ns, 14.848 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.224 | 67.224 | 67.224 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 0.04 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.085887 | 0.085887 | 0.085887 | 0.0 | 0.13 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10438.756 -10438.756 -10516.456 -10516.456 300.70667 300.70667 27145.936 27145.936 2544.4772 2544.4772 2000 -10437.077 -10437.077 -10512.991 -10512.991 293.79457 293.79457 27173.865 27173.865 986.09455 986.09455 Loop time of 69.455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.293 hours/ns, 14.398 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.327 | 69.327 | 69.327 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026747 | 0.026747 | 0.026747 | 0.0 | 0.04 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.08883 | 0.08883 | 0.08883 | 0.0 | 0.13 Other | | 0.0123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223826.0 ave 223826 max 223826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223826 Ave neighs/atom = 111.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10437.077 -10437.077 -10512.991 -10512.991 293.79457 293.79457 27173.865 27173.865 986.09455 986.09455 3000 -10440.524 -10440.524 -10525.505 -10525.505 328.88715 328.88715 27174.825 27174.825 265.69347 265.69347 Loop time of 67.5418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.279 ns/day, 18.762 hours/ns, 14.806 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.368 | 67.368 | 67.368 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026382 | 0.026382 | 0.026382 | 0.0 | 0.04 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.20 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223716.0 ave 223716 max 223716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223716 Ave neighs/atom = 111.85800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10440.524 -10440.524 -10525.505 -10525.505 328.88715 328.88715 27174.825 27174.825 265.69347 265.69347 4000 -10436.292 -10436.292 -10520.14 -10520.14 324.5009 324.5009 27188.32 27188.32 166.79942 166.79942 Loop time of 71.628 on 1 procs for 1000 steps with 2000 atoms Performance: 1.206 ns/day, 19.897 hours/ns, 13.961 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.485 | 71.485 | 71.485 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0261 | 0.0261 | 0.0261 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.15 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223862.0 ave 223862 max 223862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223862 Ave neighs/atom = 111.93100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10436.292 -10436.292 -10520.14 -10520.14 324.5009 324.5009 27188.32 27188.32 166.79942 166.79942 5000 -10440.773 -10440.773 -10523.877 -10523.877 321.62163 321.62163 27215.957 27215.957 -2074.9775 -2074.9775 Loop time of 70.7914 on 1 procs for 1000 steps with 2000 atoms Performance: 1.220 ns/day, 19.664 hours/ns, 14.126 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.577 | 70.577 | 70.577 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03786 | 0.03786 | 0.03786 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.23 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223838.0 ave 223838 max 223838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223838 Ave neighs/atom = 111.91900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.054008075251, Press = 1550.10363387264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10440.773 -10440.773 -10523.877 -10523.877 321.62163 321.62163 27215.957 27215.957 -2074.9775 -2074.9775 6000 -10436.327 -10436.327 -10518.549 -10518.549 318.20651 318.20651 27240.2 27240.2 -2617.1164 -2617.1164 Loop time of 66.4587 on 1 procs for 1000 steps with 2000 atoms Performance: 1.300 ns/day, 18.461 hours/ns, 15.047 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.332 | 66.332 | 66.332 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02616 | 0.02616 | 0.02616 | 0.0 | 0.04 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.089305 | 0.089305 | 0.089305 | 0.0 | 0.13 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223834.0 ave 223834 max 223834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223834 Ave neighs/atom = 111.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.604318914306, Press = 125.203273365925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10436.327 -10436.327 -10518.549 -10518.549 318.20651 318.20651 27240.2 27240.2 -2617.1164 -2617.1164 7000 -10439.545 -10439.545 -10516.853 -10516.853 299.18881 299.18881 27216.207 27216.207 -1472.9574 -1472.9574 Loop time of 67.0868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.288 ns/day, 18.635 hours/ns, 14.906 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.926 | 66.926 | 66.926 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046251 | 0.046251 | 0.046251 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10347 | 0.10347 | 0.10347 | 0.0 | 0.15 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223792.0 ave 223792 max 223792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223792 Ave neighs/atom = 111.89600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.741612769328, Press = 41.947639650847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10439.545 -10439.545 -10516.853 -10516.853 299.18881 299.18881 27216.207 27216.207 -1472.9574 -1472.9574 8000 -10433.477 -10433.477 -10517.32 -10517.32 324.4791 324.4791 27216.72 27216.72 -1370.0774 -1370.0774 Loop time of 72.9777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.272 hours/ns, 13.703 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.798 | 72.798 | 72.798 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027762 | 0.027762 | 0.027762 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.14047 | 0.14047 | 0.14047 | 0.0 | 0.19 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223784.0 ave 223784 max 223784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223784 Ave neighs/atom = 111.89200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.649803210896, Press = 22.6797778590951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10433.477 -10433.477 -10517.32 -10517.32 324.4791 324.4791 27216.72 27216.72 -1370.0774 -1370.0774 9000 -10439.194 -10439.194 -10518.957 -10518.957 308.69089 308.69089 27202.97 27202.97 -787.63069 -787.63069 Loop time of 66.5719 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.492 hours/ns, 15.021 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.423 | 66.423 | 66.423 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11131 | 0.11131 | 0.11131 | 0.0 | 0.17 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.632810061194, Press = 13.8776730075977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10439.194 -10439.194 -10518.957 -10518.957 308.69089 308.69089 27202.97 27202.97 -787.63069 -787.63069 10000 -10437.131 -10437.131 -10519.897 -10519.897 320.31083 320.31083 27204.652 27204.652 -885.39173 -885.39173 Loop time of 67.1589 on 1 procs for 1000 steps with 2000 atoms Performance: 1.287 ns/day, 18.655 hours/ns, 14.890 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.012 | 67.012 | 67.012 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.16 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223818.0 ave 223818 max 223818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223818 Ave neighs/atom = 111.90900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.568547460832, Press = 3.93151977249386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10437.131 -10437.131 -10519.897 -10519.897 320.31083 320.31083 27204.652 27204.652 -885.39173 -885.39173 11000 -10437.376 -10437.376 -10519.177 -10519.177 316.58092 316.58092 27184.934 27184.934 259.2619 259.2619 Loop time of 67.0056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.289 ns/day, 18.613 hours/ns, 14.924 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.859 | 66.859 | 66.859 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.16 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223832.0 ave 223832 max 223832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223832 Ave neighs/atom = 111.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.147079778467, Press = -3.35695155483021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10437.376 -10437.376 -10519.177 -10519.177 316.58092 316.58092 27184.934 27184.934 259.2619 259.2619 12000 -10439.39 -10439.39 -10520.826 -10520.826 315.16809 315.16809 27163.306 27163.306 1446.7393 1446.7393 Loop time of 70.1339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.482 hours/ns, 14.258 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.946 | 69.946 | 69.946 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046473 | 0.046473 | 0.046473 | 0.0 | 0.07 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.19 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223830.0 ave 223830 max 223830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223830 Ave neighs/atom = 111.91500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.006553790591, Press = 2.69800382926117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10439.39 -10439.39 -10520.826 -10520.826 315.16809 315.16809 27163.306 27163.306 1446.7393 1446.7393 13000 -10436.719 -10436.719 -10516.825 -10516.825 310.01773 310.01773 27159.545 27159.545 1805.5803 1805.5803 Loop time of 66.9171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.291 ns/day, 18.588 hours/ns, 14.944 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.741 | 66.741 | 66.741 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026333 | 0.026333 | 0.026333 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.21 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223836.0 ave 223836 max 223836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223836 Ave neighs/atom = 111.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.870482836601, Press = 8.22950394410625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10436.719 -10436.719 -10516.825 -10516.825 310.01773 310.01773 27159.545 27159.545 1805.5803 1805.5803 14000 -10441.017 -10441.017 -10518.95 -10518.95 301.60827 301.60827 27158.116 27158.116 1574.828 1574.828 Loop time of 64.319 on 1 procs for 1000 steps with 2000 atoms Performance: 1.343 ns/day, 17.866 hours/ns, 15.547 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.14 | 64.14 | 64.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076462 | 0.076462 | 0.076462 | 0.0 | 0.12 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091208 | 0.091208 | 0.091208 | 0.0 | 0.14 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223834.0 ave 223834 max 223834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223834 Ave neighs/atom = 111.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.793933845799, Press = 9.71728122229001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10441.017 -10441.017 -10518.95 -10518.95 301.60827 301.60827 27158.116 27158.116 1574.828 1574.828 15000 -10436.834 -10436.834 -10518.636 -10518.636 316.58012 316.58012 27162.255 27162.255 1581.4606 1581.4606 Loop time of 65.6762 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.243 hours/ns, 15.226 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.526 | 65.526 | 65.526 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046201 | 0.046201 | 0.046201 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091124 | 0.091124 | 0.091124 | 0.0 | 0.14 Other | | 0.01241 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223822.0 ave 223822 max 223822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223822 Ave neighs/atom = 111.91100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.787804278751, Press = 10.5999927802742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10436.834 -10436.834 -10518.636 -10518.636 316.58012 316.58012 27162.255 27162.255 1581.4606 1581.4606 16000 -10438.929 -10438.929 -10517.709 -10517.709 304.88576 304.88576 27162.648 27162.648 1450.4553 1450.4553 Loop time of 63.3776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.363 ns/day, 17.605 hours/ns, 15.778 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.23 | 63.23 | 63.23 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.17 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223826.0 ave 223826 max 223826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223826 Ave neighs/atom = 111.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.987289506934, Press = 11.8188192872847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10438.929 -10438.929 -10517.709 -10517.709 304.88576 304.88576 27162.648 27162.648 1450.4553 1450.4553 17000 -10434.73 -10434.73 -10515.834 -10515.834 313.88119 313.88119 27175.498 27175.498 938.74392 938.74392 Loop time of 63.9972 on 1 procs for 1000 steps with 2000 atoms Performance: 1.350 ns/day, 17.777 hours/ns, 15.626 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.84 | 63.84 | 63.84 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026128 | 0.026128 | 0.026128 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.19 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808.0 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 111.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.06441545397, Press = 15.9768715262027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10434.73 -10434.73 -10515.834 -10515.834 313.88119 313.88119 27175.498 27175.498 938.74392 938.74392 18000 -10440.759 -10440.759 -10522.953 -10522.953 318.09845 318.09845 27198.614 27198.614 -863.82988 -863.82988 Loop time of 63.851 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.736 hours/ns, 15.661 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.693 | 63.693 | 63.693 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026214 | 0.026214 | 0.026214 | 0.0 | 0.04 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.11451 | 0.11451 | 0.11451 | 0.0 | 0.18 Other | | 0.01735 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794.0 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.89700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.163724269669, Press = 12.1348180685721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10440.759 -10440.759 -10522.953 -10522.953 318.09845 318.09845 27198.614 27198.614 -863.82988 -863.82988 19000 -10434.819 -10434.819 -10518.214 -10518.214 322.74585 322.74585 27212.177 27212.177 -1099.2532 -1099.2532 Loop time of 63.6113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.670 hours/ns, 15.720 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.463 | 63.463 | 63.463 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.04 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.17 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223824.0 ave 223824 max 223824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223824 Ave neighs/atom = 111.91200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.157964934777, Press = 8.03003812962037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10434.819 -10434.819 -10518.214 -10518.214 322.74585 322.74585 27212.177 27212.177 -1099.2532 -1099.2532 20000 -10438.873 -10438.873 -10518.715 -10518.715 308.99596 308.99596 27205.722 27205.722 -1008.0879 -1008.0879 Loop time of 64.2293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.345 ns/day, 17.841 hours/ns, 15.569 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.051 | 64.051 | 64.051 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045981 | 0.045981 | 0.045981 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.19 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790.0 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.89500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.229180037087, Press = 6.97829959300441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10438.873 -10438.873 -10518.715 -10518.715 308.99596 308.99596 27205.722 27205.722 -1008.0879 -1008.0879 21000 -10436.933 -10436.933 -10517.137 -10517.137 310.39943 310.39943 27213.372 27213.372 -1330.3712 -1330.3712 Loop time of 64.4823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.340 ns/day, 17.912 hours/ns, 15.508 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.352 | 64.352 | 64.352 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 0.04 Output | 8.42e-05 | 8.42e-05 | 8.42e-05 | 0.0 | 0.00 Modify | 0.091555 | 0.091555 | 0.091555 | 0.0 | 0.14 Other | | 0.01239 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223846.0 ave 223846 max 223846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223846 Ave neighs/atom = 111.92300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.175983720668, Press = 5.12739110773251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10436.933 -10436.933 -10517.137 -10517.137 310.39943 310.39943 27213.372 27213.372 -1330.3712 -1330.3712 22000 -10441.536 -10441.536 -10519.765 -10519.765 302.75308 302.75308 27210.989 27210.989 -1481.0219 -1481.0219 Loop time of 63.2844 on 1 procs for 1000 steps with 2000 atoms Performance: 1.365 ns/day, 17.579 hours/ns, 15.802 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.143 | 63.143 | 63.143 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026194 | 0.026194 | 0.026194 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.10348 | 0.10348 | 0.10348 | 0.0 | 0.16 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.015466429373, Press = 3.31728526044757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10441.536 -10441.536 -10519.765 -10519.765 302.75308 302.75308 27210.989 27210.989 -1481.0219 -1481.0219 23000 -10436.925 -10436.925 -10519.639 -10519.639 320.10933 320.10933 27205.256 27205.256 -792.96804 -792.96804 Loop time of 58.553 on 1 procs for 1000 steps with 2000 atoms Performance: 1.476 ns/day, 16.265 hours/ns, 17.079 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.404 | 58.404 | 58.404 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02612 | 0.02612 | 0.02612 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.19 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808.0 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 111.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.950838886821, Press = 1.99442171200837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10436.925 -10436.925 -10519.639 -10519.639 320.10933 320.10933 27205.256 27205.256 -792.96804 -792.96804 24000 -10440.728 -10440.728 -10522.313 -10522.313 315.74167 315.74167 27186.679 27186.679 -155.58966 -155.58966 Loop time of 58.635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.474 ns/day, 16.288 hours/ns, 17.055 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.487 | 58.487 | 58.487 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026212 | 0.026212 | 0.026212 | 0.0 | 0.04 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.19 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808.0 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 111.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.910593379417, Press = 1.40023233034635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10440.728 -10440.728 -10522.313 -10522.313 315.74167 315.74167 27186.679 27186.679 -155.58966 -155.58966 25000 -10437.438 -10437.438 -10517.302 -10517.302 309.08475 309.08475 27166.819 27166.819 1360.1893 1360.1893 Loop time of 58.7545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.471 ns/day, 16.321 hours/ns, 17.020 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.606 | 58.606 | 58.606 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026246 | 0.026246 | 0.026246 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.19 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223852.0 ave 223852 max 223852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223852 Ave neighs/atom = 111.92600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.964031181636, Press = 1.86717053893128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10437.438 -10437.438 -10517.302 -10517.302 309.08475 309.08475 27166.819 27166.819 1360.1893 1360.1893 26000 -10436.925 -10436.925 -10517.783 -10517.783 312.93196 312.93196 27120.912 27120.912 3901.0791 3901.0791 Loop time of 57.6748 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.021 hours/ns, 17.339 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.487 | 57.487 | 57.487 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031221 | 0.031221 | 0.031221 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.14573 | 0.14573 | 0.14573 | 0.0 | 0.25 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800.0 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.001120748844, Press = 1.93177575898863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10436.925 -10436.925 -10517.783 -10517.783 312.93196 312.93196 27120.912 27120.912 3901.0791 3901.0791 27000 -10439.798 -10439.798 -10521.619 -10521.619 316.6558 316.6558 27129.16 27129.16 3206.2095 3206.2095 Loop time of 58.2111 on 1 procs for 1000 steps with 2000 atoms Performance: 1.484 ns/day, 16.170 hours/ns, 17.179 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.07 | 58.07 | 58.07 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10381 | 0.10381 | 0.10381 | 0.0 | 0.18 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223832.0 ave 223832 max 223832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223832 Ave neighs/atom = 111.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.083464206442, Press = 4.12777306457534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10439.798 -10439.798 -10521.619 -10521.619 316.6558 316.6558 27129.16 27129.16 3206.2095 3206.2095 28000 -10437.742 -10437.742 -10519.642 -10519.642 316.96052 316.96052 27162.056 27162.056 1474.6769 1474.6769 Loop time of 57.9296 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.092 hours/ns, 17.262 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.782 | 57.782 | 57.782 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026234 | 0.026234 | 0.026234 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.19 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223860.0 ave 223860 max 223860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223860 Ave neighs/atom = 111.93000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.063714020791, Press = 5.01415266811312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10437.742 -10437.742 -10519.642 -10519.642 316.96052 316.96052 27162.056 27162.056 1474.6769 1474.6769 29000 -10438.844 -10438.844 -10519.88 -10519.88 313.61641 313.61641 27172.079 27172.079 920.87838 920.87838 Loop time of 58.3346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.481 ns/day, 16.204 hours/ns, 17.142 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.186 | 58.186 | 58.186 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046245 | 0.046245 | 0.046245 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091445 | 0.091445 | 0.091445 | 0.0 | 0.16 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223828.0 ave 223828 max 223828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223828 Ave neighs/atom = 111.91400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.935204086606, Press = 5.14979139862328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10438.844 -10438.844 -10519.88 -10519.88 313.61641 313.61641 27172.079 27172.079 920.87838 920.87838 30000 -10438.598 -10438.598 -10520.615 -10520.615 317.41488 317.41488 27180.431 27180.431 371.84134 371.84134 Loop time of 56.3583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.533 ns/day, 15.655 hours/ns, 17.744 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.229 | 56.229 | 56.229 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0264 | 0.0264 | 0.0264 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.091363 | 0.091363 | 0.091363 | 0.0 | 0.16 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223840.0 ave 223840 max 223840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223840 Ave neighs/atom = 111.92000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.907523022248, Press = 5.55525179946631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10438.598 -10438.598 -10520.615 -10520.615 317.41488 317.41488 27180.431 27180.431 371.84134 371.84134 31000 -10435.82 -10435.82 -10516.458 -10516.458 312.07499 312.07499 27212.011 27212.011 -1047.3093 -1047.3093 Loop time of 58.4372 on 1 procs for 1000 steps with 2000 atoms Performance: 1.479 ns/day, 16.233 hours/ns, 17.112 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.288 | 58.288 | 58.288 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026115 | 0.026115 | 0.026115 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11151 | 0.11151 | 0.11151 | 0.0 | 0.19 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223812.0 ave 223812 max 223812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223812 Ave neighs/atom = 111.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.855806964172, Press = 6.32054218657628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10435.82 -10435.82 -10516.458 -10516.458 312.07499 312.07499 27212.011 27212.011 -1047.3093 -1047.3093 32000 -10437.938 -10437.938 -10517.639 -10517.639 308.44847 308.44847 27246.977 27246.977 -3199.2528 -3199.2528 Loop time of 58.4461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.478 ns/day, 16.235 hours/ns, 17.110 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.319 | 58.319 | 58.319 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090163 | 0.090163 | 0.090163 | 0.0 | 0.15 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223724.0 ave 223724 max 223724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223724 Ave neighs/atom = 111.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.822165084759, Press = 6.18744419770421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10437.938 -10437.938 -10517.639 -10517.639 308.44847 308.44847 27246.977 27246.977 -3199.2528 -3199.2528 33000 -10439.637 -10439.637 -10521.43 -10521.43 316.54823 316.54823 27221.716 27221.716 -1942.2497 -1942.2497 Loop time of 57.5456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.501 ns/day, 15.985 hours/ns, 17.378 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.418 | 57.418 | 57.418 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.089985 | 0.089985 | 0.089985 | 0.0 | 0.16 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223798.0 ave 223798 max 223798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223798 Ave neighs/atom = 111.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.825054416153, Press = 3.94409386652025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10439.637 -10439.637 -10521.43 -10521.43 316.54823 316.54823 27221.716 27221.716 -1942.2497 -1942.2497 34000 -10436.239 -10436.239 -10517.118 -10517.118 313.01178 313.01178 27225.228 27225.228 -1787.8655 -1787.8655 Loop time of 57.1639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.511 ns/day, 15.879 hours/ns, 17.494 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.018 | 57.018 | 57.018 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.19 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223832.0 ave 223832 max 223832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223832 Ave neighs/atom = 111.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.807513903886, Press = 2.71907871822563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10436.239 -10436.239 -10517.118 -10517.118 313.01178 313.01178 27225.228 27225.228 -1787.8655 -1787.8655 35000 -10440.151 -10440.151 -10519.184 -10519.184 305.86585 305.86585 27214.19 27214.19 -1488.4128 -1488.4128 Loop time of 58.5242 on 1 procs for 1000 steps with 2000 atoms Performance: 1.476 ns/day, 16.257 hours/ns, 17.087 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.392 | 58.392 | 58.392 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026528 | 0.026528 | 0.026528 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.16 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800.0 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.891713334813, Press = 1.86921694459718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10440.151 -10440.151 -10519.184 -10519.184 305.86585 305.86585 27214.19 27214.19 -1488.4128 -1488.4128 36000 -10437.367 -10437.367 -10519.486 -10519.486 317.81095 317.81095 27202.803 27202.803 -679.61077 -679.61077 Loop time of 58.3176 on 1 procs for 1000 steps with 2000 atoms Performance: 1.482 ns/day, 16.199 hours/ns, 17.147 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.19 | 58.19 | 58.19 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089992 | 0.089992 | 0.089992 | 0.0 | 0.15 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223806.0 ave 223806 max 223806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223806 Ave neighs/atom = 111.90300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.876055434351, Press = 1.06153831607335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10437.367 -10437.367 -10519.486 -10519.486 317.81095 317.81095 27202.803 27202.803 -679.61077 -679.61077 37000 -10437.502 -10437.502 -10518.1 -10518.1 311.92257 311.92257 27183.812 27183.812 564.12404 564.12404 Loop time of 58.5347 on 1 procs for 1000 steps with 2000 atoms Performance: 1.476 ns/day, 16.260 hours/ns, 17.084 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.386 | 58.386 | 58.386 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046724 | 0.046724 | 0.046724 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090368 | 0.090368 | 0.090368 | 0.0 | 0.15 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223828.0 ave 223828 max 223828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223828 Ave neighs/atom = 111.91400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.857123363028, Press = 1.12693349879827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10437.502 -10437.502 -10518.1 -10518.1 311.92257 311.92257 27183.812 27183.812 564.12404 564.12404 38000 -10440.902 -10440.902 -10519.092 -10519.092 302.60415 302.60415 27164.346 27164.346 1214.0543 1214.0543 Loop time of 57.8125 on 1 procs for 1000 steps with 2000 atoms Performance: 1.494 ns/day, 16.059 hours/ns, 17.297 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.656 | 57.656 | 57.656 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034941 | 0.034941 | 0.034941 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.19 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.832592606302, Press = 1.97709862625972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10440.902 -10440.902 -10519.092 -10519.092 302.60415 302.60415 27164.346 27164.346 1214.0543 1214.0543 39000 -10437.064 -10437.064 -10519.809 -10519.809 320.23008 320.23008 27167.057 27167.057 1323.5217 1323.5217 Loop time of 56.6979 on 1 procs for 1000 steps with 2000 atoms Performance: 1.524 ns/day, 15.749 hours/ns, 17.637 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.57 | 56.57 | 56.57 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090221 | 0.090221 | 0.090221 | 0.0 | 0.16 Other | | 0.01184 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223860.0 ave 223860 max 223860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223860 Ave neighs/atom = 111.93000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.807658855169, Press = 2.60954328474813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10437.064 -10437.064 -10519.809 -10519.809 320.23008 320.23008 27167.057 27167.057 1323.5217 1323.5217 40000 -10439.972 -10439.972 -10517.881 -10517.881 301.51284 301.51284 27163.584 27163.584 1330.3184 1330.3184 Loop time of 56.7954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.521 ns/day, 15.777 hours/ns, 17.607 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.668 | 56.668 | 56.668 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 0.05 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.090018 | 0.090018 | 0.090018 | 0.0 | 0.16 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223844.0 ave 223844 max 223844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223844 Ave neighs/atom = 111.92200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.803885189881, Press = 3.24675596105592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10439.972 -10439.972 -10517.881 -10517.881 301.51284 301.51284 27163.584 27163.584 1330.3184 1330.3184 41000 -10437.276 -10437.276 -10519.289 -10519.289 317.40126 317.40126 27179.454 27179.454 525.03886 525.03886 Loop time of 57.4206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.950 hours/ns, 17.415 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.293 | 57.293 | 57.293 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026225 | 0.026225 | 0.026225 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.090502 | 0.090502 | 0.090502 | 0.0 | 0.16 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223838.0 ave 223838 max 223838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223838 Ave neighs/atom = 111.91900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.784708499842, Press = 2.98350688942194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10437.276 -10437.276 -10519.289 -10519.289 317.40126 317.40126 27179.454 27179.454 525.03886 525.03886 42000 -10439.581 -10439.581 -10519.093 -10519.093 307.71916 307.71916 27178.882 27178.882 526.94191 526.94191 Loop time of 57.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.860 hours/ns, 17.514 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.97 | 56.97 | 56.97 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026372 | 0.026372 | 0.026372 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.090614 | 0.090614 | 0.090614 | 0.0 | 0.16 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223832.0 ave 223832 max 223832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223832 Ave neighs/atom = 111.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.710530937486, Press = 3.01600909976569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10439.581 -10439.581 -10519.093 -10519.093 307.71916 307.71916 27178.882 27178.882 526.94191 526.94191 43000 -10436.891 -10436.891 -10517.655 -10517.655 312.56622 312.56622 27189.505 27189.505 54.749966 54.749966 Loop time of 56.7252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.523 ns/day, 15.757 hours/ns, 17.629 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.598 | 56.598 | 56.598 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090354 | 0.090354 | 0.090354 | 0.0 | 0.16 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223810.0 ave 223810 max 223810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223810 Ave neighs/atom = 111.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.697947329753, Press = 3.20583679246699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10436.891 -10436.891 -10517.655 -10517.655 312.56622 312.56622 27189.505 27189.505 54.749966 54.749966 44000 -10437.81 -10437.81 -10518.158 -10518.158 310.95322 310.95322 27217.351 27217.351 -1712.2164 -1712.2164 Loop time of 58.0625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.488 ns/day, 16.128 hours/ns, 17.223 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.934 | 57.934 | 57.934 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 0.05 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.090734 | 0.090734 | 0.090734 | 0.0 | 0.16 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223802.0 ave 223802 max 223802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223802 Ave neighs/atom = 111.90100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.633934194266, Press = 3.57411774506893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10437.81 -10437.81 -10518.158 -10518.158 310.95322 310.95322 27217.351 27217.351 -1712.2164 -1712.2164 45000 -10439.244 -10439.244 -10518.422 -10518.422 306.42769 306.42769 27240.059 27240.059 -2924.1123 -2924.1123 Loop time of 57.5974 on 1 procs for 1000 steps with 2000 atoms Performance: 1.500 ns/day, 15.999 hours/ns, 17.362 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.469 | 57.469 | 57.469 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026076 | 0.026076 | 0.026076 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.090814 | 0.090814 | 0.090814 | 0.0 | 0.16 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.580870250319, Press = 3.04533584071641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10439.244 -10439.244 -10518.422 -10518.422 306.42769 306.42769 27240.059 27240.059 -2924.1123 -2924.1123 46000 -10433.612 -10433.612 -10516.338 -10516.338 320.15824 320.15824 27240.12 27240.12 -2639.8635 -2639.8635 Loop time of 56.9355 on 1 procs for 1000 steps with 2000 atoms Performance: 1.518 ns/day, 15.815 hours/ns, 17.564 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.807 | 56.807 | 56.807 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026041 | 0.026041 | 0.026041 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.09099 | 0.09099 | 0.09099 | 0.0 | 0.16 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223828.0 ave 223828 max 223828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223828 Ave neighs/atom = 111.91400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.581961445489, Press = 2.05369061585212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10433.612 -10433.612 -10516.338 -10516.338 320.15824 320.15824 27240.12 27240.12 -2639.8635 -2639.8635 47000 -10438.211 -10438.211 -10520.21 -10520.21 317.34301 317.34301 27206.356 27206.356 -1077.5601 -1077.5601 Loop time of 57.2571 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.905 hours/ns, 17.465 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.13 | 57.13 | 57.13 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025924 | 0.025924 | 0.025924 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.089685 | 0.089685 | 0.089685 | 0.0 | 0.16 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223772.0 ave 223772 max 223772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223772 Ave neighs/atom = 111.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.616288674522, Press = 1.7357449461338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10438.211 -10438.211 -10520.21 -10520.21 317.34301 317.34301 27206.356 27206.356 -1077.5601 -1077.5601 48000 -10437.241 -10437.241 -10518.037 -10518.037 312.68671 312.68671 27195.427 27195.427 -218.97844 -218.97844 Loop time of 58.045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.488 ns/day, 16.124 hours/ns, 17.228 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.917 | 57.917 | 57.917 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090485 | 0.090485 | 0.090485 | 0.0 | 0.16 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223856.0 ave 223856 max 223856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223856 Ave neighs/atom = 111.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.649515332572, Press = 1.77450031555988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10437.241 -10437.241 -10518.037 -10518.037 312.68671 312.68671 27195.427 27195.427 -218.97844 -218.97844 49000 -10438.206 -10438.206 -10519.698 -10519.698 315.38187 315.38187 27189.333 27189.333 -191.95742 -191.95742 Loop time of 57.9125 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.087 hours/ns, 17.267 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.785 | 57.785 | 57.785 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026172 | 0.026172 | 0.026172 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.090602 | 0.090602 | 0.090602 | 0.0 | 0.16 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223774.0 ave 223774 max 223774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223774 Ave neighs/atom = 111.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.632489139244, Press = 1.90859962968941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10438.206 -10438.206 -10519.698 -10519.698 315.38187 315.38187 27189.333 27189.333 -191.95742 -191.95742 50000 -10439.717 -10439.717 -10521.204 -10521.204 315.3621 315.3621 27182.349 27182.349 133.08075 133.08075 Loop time of 57.2008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.889 hours/ns, 17.482 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.074 | 57.074 | 57.074 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025998 | 0.025998 | 0.025998 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.08994 | 0.08994 | 0.08994 | 0.0 | 0.16 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223804.0 ave 223804 max 223804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223804 Ave neighs/atom = 111.90200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.627638636849, Press = 1.87198706095208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10439.717 -10439.717 -10521.204 -10521.204 315.3621 315.3621 27182.349 27182.349 133.08075 133.08075 51000 -10437.965 -10437.965 -10519.09 -10519.09 313.96058 313.96058 27183.006 27183.006 229.67148 229.67148 Loop time of 56.9836 on 1 procs for 1000 steps with 2000 atoms Performance: 1.516 ns/day, 15.829 hours/ns, 17.549 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.857 | 56.857 | 56.857 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0261 | 0.0261 | 0.0261 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089366 | 0.089366 | 0.089366 | 0.0 | 0.16 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223842.0 ave 223842 max 223842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223842 Ave neighs/atom = 111.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.541405773284, Press = 2.07085181563181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10437.965 -10437.965 -10519.09 -10519.09 313.96058 313.96058 27183.006 27183.006 229.67148 229.67148 52000 -10439.617 -10439.617 -10518.926 -10518.926 306.93269 306.93269 27174.758 27174.758 816.91124 816.91124 Loop time of 56.8846 on 1 procs for 1000 steps with 2000 atoms Performance: 1.519 ns/day, 15.801 hours/ns, 17.579 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.757 | 56.757 | 56.757 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.090145 | 0.090145 | 0.090145 | 0.0 | 0.16 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223830.0 ave 223830 max 223830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223830 Ave neighs/atom = 111.91500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.553492960273, Press = 2.01805250724908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10439.617 -10439.617 -10518.926 -10518.926 306.93269 306.93269 27174.758 27174.758 816.91124 816.91124 53000 -10435.325 -10435.325 -10519.224 -10519.224 324.69695 324.69695 27163.95 27163.95 1572.141 1572.141 Loop time of 57.3975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.944 hours/ns, 17.422 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.27 | 57.27 | 57.27 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026362 | 0.026362 | 0.026362 | 0.0 | 0.05 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.090206 | 0.090206 | 0.090206 | 0.0 | 0.16 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223848.0 ave 223848 max 223848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223848 Ave neighs/atom = 111.92400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.598331480815, Press = 2.42712551135219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10435.325 -10435.325 -10519.224 -10519.224 324.69695 324.69695 27163.95 27163.95 1572.141 1572.141 54000 -10440.1 -10440.1 -10518.299 -10518.299 302.63703 302.63703 27165.026 27165.026 1230.6985 1230.6985 Loop time of 57.3014 on 1 procs for 1000 steps with 2000 atoms Performance: 1.508 ns/day, 15.917 hours/ns, 17.452 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.174 | 57.174 | 57.174 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026121 | 0.026121 | 0.026121 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.08997 | 0.08997 | 0.08997 | 0.0 | 0.16 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223836.0 ave 223836 max 223836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223836 Ave neighs/atom = 111.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.613584028883, Press = 2.95777760811619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10440.1 -10440.1 -10518.299 -10518.299 302.63703 302.63703 27165.026 27165.026 1230.6985 1230.6985 55000 -10435.759 -10435.759 -10518.469 -10518.469 320.09317 320.09317 27195.633 27195.633 -292.47095 -292.47095 Loop time of 57.9926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.109 hours/ns, 17.244 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.857 | 57.857 | 57.857 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025978 | 0.025978 | 0.025978 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.098055 | 0.098055 | 0.098055 | 0.0 | 0.17 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223882.0 ave 223882 max 223882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223882 Ave neighs/atom = 111.94100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.632732318693, Press = 2.97666461926414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10435.759 -10435.759 -10518.469 -10518.469 320.09317 320.09317 27195.633 27195.633 -292.47095 -292.47095 56000 -10441.29 -10441.29 -10519.8 -10519.8 303.84271 303.84271 27209.063 27209.063 -1280.536 -1280.536 Loop time of 56.7043 on 1 procs for 1000 steps with 2000 atoms Performance: 1.524 ns/day, 15.751 hours/ns, 17.635 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.577 | 56.577 | 56.577 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026077 | 0.026077 | 0.026077 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.090082 | 0.090082 | 0.090082 | 0.0 | 0.16 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778.0 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.88900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.59505912214, Press = 2.6916094906969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10441.29 -10441.29 -10519.8 -10519.8 303.84271 303.84271 27209.063 27209.063 -1280.536 -1280.536 57000 -10437.312 -10437.312 -10519.025 -10519.025 316.23689 316.23689 27222.11 27222.11 -1729.1275 -1729.1275 Loop time of 57.568 on 1 procs for 1000 steps with 2000 atoms Performance: 1.501 ns/day, 15.991 hours/ns, 17.371 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.4 | 57.4 | 57.4 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046445 | 0.046445 | 0.046445 | 0.0 | 0.08 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.089968 | 0.089968 | 0.089968 | 0.0 | 0.16 Other | | 0.03117 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223832.0 ave 223832 max 223832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223832 Ave neighs/atom = 111.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.552479053787, Press = 2.11772438628499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10437.312 -10437.312 -10519.025 -10519.025 316.23689 316.23689 27222.11 27222.11 -1729.1275 -1729.1275 58000 -10438.952 -10438.952 -10520.441 -10520.441 315.37161 315.37161 27209.414 27209.414 -1245.0822 -1245.0822 Loop time of 57.5227 on 1 procs for 1000 steps with 2000 atoms Performance: 1.502 ns/day, 15.979 hours/ns, 17.384 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.396 | 57.396 | 57.396 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026022 | 0.026022 | 0.026022 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.089821 | 0.089821 | 0.089821 | 0.0 | 0.16 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223830.0 ave 223830 max 223830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223830 Ave neighs/atom = 111.91500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.543088596988, Press = 1.65581449216907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10438.952 -10438.952 -10520.441 -10520.441 315.37161 315.37161 27209.414 27209.414 -1245.0822 -1245.0822 59000 -10434.935 -10434.935 -10518.946 -10518.946 325.13287 325.13287 27206.472 27206.472 -798.35195 -798.35195 Loop time of 57.7946 on 1 procs for 1000 steps with 2000 atoms Performance: 1.495 ns/day, 16.054 hours/ns, 17.303 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.666 | 57.666 | 57.666 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.090867 | 0.090867 | 0.090867 | 0.0 | 0.16 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223842.0 ave 223842 max 223842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223842 Ave neighs/atom = 111.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.55056472618, Press = 1.40419303121572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10434.935 -10434.935 -10518.946 -10518.946 325.13287 325.13287 27206.472 27206.472 -798.35195 -798.35195 60000 -10439.339 -10439.339 -10522.378 -10522.378 321.36859 321.36859 27198.497 27198.497 -743.32336 -743.32336 Loop time of 57.6016 on 1 procs for 1000 steps with 2000 atoms Performance: 1.500 ns/day, 16.000 hours/ns, 17.361 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.473 | 57.473 | 57.473 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026255 | 0.026255 | 0.026255 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090729 | 0.090729 | 0.090729 | 0.0 | 0.16 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223834.0 ave 223834 max 223834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223834 Ave neighs/atom = 111.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.584986204046, Press = 1.2794561254087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10439.339 -10439.339 -10522.378 -10522.378 321.36859 321.36859 27198.497 27198.497 -743.32336 -743.32336 61000 -10436.881 -10436.881 -10519.152 -10519.152 318.39549 318.39549 27204.574 27204.574 -803.85262 -803.85262 Loop time of 57.9971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.110 hours/ns, 17.242 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.85 | 57.85 | 57.85 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046207 | 0.046207 | 0.046207 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.089969 | 0.089969 | 0.089969 | 0.0 | 0.16 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223856.0 ave 223856 max 223856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223856 Ave neighs/atom = 111.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.582397928627, Press = 0.639153389192883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10436.881 -10436.881 -10519.152 -10519.152 318.39549 318.39549 27204.574 27204.574 -803.85262 -803.85262 62000 -10438.909 -10438.909 -10521.926 -10521.926 321.28339 321.28339 27179.031 27179.031 327.26343 327.26343 Loop time of 57.1653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.511 ns/day, 15.879 hours/ns, 17.493 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.038 | 57.038 | 57.038 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090266 | 0.090266 | 0.090266 | 0.0 | 0.16 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223812.0 ave 223812 max 223812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223812 Ave neighs/atom = 111.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.527254441499, Press = 0.132288548266526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10438.909 -10438.909 -10521.926 -10521.926 321.28339 321.28339 27179.031 27179.031 327.26343 327.26343 63000 -10438.695 -10438.695 -10519.936 -10519.936 314.40873 314.40873 27157.586 27157.586 1813.6068 1813.6068 Loop time of 58.8926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.467 ns/day, 16.359 hours/ns, 16.980 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.748 | 58.748 | 58.748 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 0.05 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.1059 | 0.1059 | 0.1059 | 0.0 | 0.18 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223856.0 ave 223856 max 223856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223856 Ave neighs/atom = 111.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.515999090919, Press = 0.456968674116707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10438.695 -10438.695 -10519.936 -10519.936 314.40873 314.40873 27157.586 27157.586 1813.6068 1813.6068 64000 -10439.048 -10439.048 -10519.008 -10519.008 309.45633 309.45633 27163.982 27163.982 1295.1677 1295.1677 Loop time of 57.1851 on 1 procs for 1000 steps with 2000 atoms Performance: 1.511 ns/day, 15.885 hours/ns, 17.487 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.036 | 57.036 | 57.036 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047849 | 0.047849 | 0.047849 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090192 | 0.090192 | 0.090192 | 0.0 | 0.16 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223840.0 ave 223840 max 223840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223840 Ave neighs/atom = 111.92000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.482181634786, Press = 1.16390320043076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10439.048 -10439.048 -10519.008 -10519.008 309.45633 309.45633 27163.982 27163.982 1295.1677 1295.1677 65000 -10440.462 -10440.462 -10523.339 -10523.339 320.74019 320.74019 27171.424 27171.424 691.35472 691.35472 Loop time of 57.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 1.508 ns/day, 15.917 hours/ns, 17.451 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.156 | 57.156 | 57.156 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.19 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223836.0 ave 223836 max 223836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223836 Ave neighs/atom = 111.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.481340156358, Press = 1.384149125303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10440.462 -10440.462 -10523.339 -10523.339 320.74019 320.74019 27171.424 27171.424 691.35472 691.35472 66000 -10437.487 -10437.487 -10519.585 -10519.585 317.73084 317.73084 27181.167 27181.167 355.69849 355.69849 Loop time of 57.9306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.092 hours/ns, 17.262 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.803 | 57.803 | 57.803 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090754 | 0.090754 | 0.090754 | 0.0 | 0.16 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223874.0 ave 223874 max 223874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223874 Ave neighs/atom = 111.93700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.439956833728, Press = 1.57480947813739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10437.487 -10437.487 -10519.585 -10519.585 317.73084 317.73084 27181.167 27181.167 355.69849 355.69849 67000 -10444.229 -10444.229 -10520.995 -10520.995 297.09207 297.09207 27179.701 27179.701 140.86819 140.86819 Loop time of 57.094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.859 hours/ns, 17.515 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.947 | 56.947 | 56.947 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026002 | 0.026002 | 0.026002 | 0.0 | 0.05 Output | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.00 Modify | 0.10987 | 0.10987 | 0.10987 | 0.0 | 0.19 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223836.0 ave 223836 max 223836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223836 Ave neighs/atom = 111.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.39548619649, Press = 1.52540121231546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10444.229 -10444.229 -10520.995 -10520.995 297.09207 297.09207 27179.701 27179.701 140.86819 140.86819 68000 -10437.748 -10437.748 -10518.272 -10518.272 311.6359 311.6359 27193.393 27193.393 -147.83063 -147.83063 Loop time of 58.1478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.152 hours/ns, 17.198 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.019 | 58.019 | 58.019 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091288 | 0.091288 | 0.091288 | 0.0 | 0.16 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223828.0 ave 223828 max 223828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223828 Ave neighs/atom = 111.91400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37123141764, Press = 1.3101156150482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10437.748 -10437.748 -10518.272 -10518.272 311.6359 311.6359 27193.393 27193.393 -147.83063 -147.83063 69000 -10437.576 -10437.576 -10518.338 -10518.338 312.55694 312.55694 27192.648 27192.648 -185.06238 -185.06238 Loop time of 57.2632 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.906 hours/ns, 17.463 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.134 | 57.134 | 57.134 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025925 | 0.025925 | 0.025925 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.092018 | 0.092018 | 0.092018 | 0.0 | 0.16 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223798.0 ave 223798 max 223798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223798 Ave neighs/atom = 111.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.369702318789, Press = 1.36363321252628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10437.576 -10437.576 -10518.338 -10518.338 312.55694 312.55694 27192.648 27192.648 -185.06238 -185.06238 70000 -10438.612 -10438.612 -10520.518 -10520.518 316.98703 316.98703 27203.339 27203.339 -1006.4189 -1006.4189 Loop time of 57.3541 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.932 hours/ns, 17.436 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.227 | 57.227 | 57.227 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089968 | 0.089968 | 0.089968 | 0.0 | 0.16 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223810.0 ave 223810 max 223810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223810 Ave neighs/atom = 111.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.415337102876, Press = 1.09259867190303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10438.612 -10438.612 -10520.518 -10520.518 316.98703 316.98703 27203.339 27203.339 -1006.4189 -1006.4189 71000 -10438.007 -10438.007 -10520.541 -10520.541 319.41392 319.41392 27214.726 27214.726 -1488.1789 -1488.1789 Loop time of 56.7583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.522 ns/day, 15.766 hours/ns, 17.619 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.631 | 56.631 | 56.631 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090433 | 0.090433 | 0.090433 | 0.0 | 0.16 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223812.0 ave 223812 max 223812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223812 Ave neighs/atom = 111.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.428621667219, Press = 0.717965513717445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10438.007 -10438.007 -10520.541 -10520.541 319.41392 319.41392 27214.726 27214.726 -1488.1789 -1488.1789 72000 -10436.113 -10436.113 -10515.881 -10515.881 308.70998 308.70998 27207.919 27207.919 -813.41627 -813.41627 Loop time of 56.9114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.518 ns/day, 15.809 hours/ns, 17.571 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.784 | 56.784 | 56.784 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090203 | 0.090203 | 0.090203 | 0.0 | 0.16 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223838.0 ave 223838 max 223838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223838 Ave neighs/atom = 111.91900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437351490231, Press = 0.147313122640817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10436.113 -10436.113 -10515.881 -10515.881 308.70998 308.70998 27207.919 27207.919 -813.41627 -813.41627 73000 -10440.319 -10440.319 -10521.386 -10521.386 313.73804 313.73804 27184.243 27184.243 -11.214047 -11.214047 Loop time of 56.7163 on 1 procs for 1000 steps with 2000 atoms Performance: 1.523 ns/day, 15.755 hours/ns, 17.632 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.589 | 56.589 | 56.589 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026113 | 0.026113 | 0.026113 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089995 | 0.089995 | 0.089995 | 0.0 | 0.16 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790.0 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.89500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.406366125497, Press = 0.056647379493412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10440.319 -10440.319 -10521.386 -10521.386 313.73804 313.73804 27184.243 27184.243 -11.214047 -11.214047 74000 -10438.693 -10438.693 -10519.405 -10519.405 312.36416 312.36416 27168.651 27168.651 1117.9363 1117.9363 Loop time of 56.3312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.534 ns/day, 15.648 hours/ns, 17.752 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.204 | 56.204 | 56.204 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090205 | 0.090205 | 0.090205 | 0.0 | 0.16 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223840.0 ave 223840 max 223840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223840 Ave neighs/atom = 111.92000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.382391137281, Press = 0.516125458852024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10438.693 -10438.693 -10519.405 -10519.405 312.36416 312.36416 27168.651 27168.651 1117.9363 1117.9363 75000 -10437.265 -10437.265 -10519.175 -10519.175 317.00164 317.00164 27181.528 27181.528 452.03627 452.03627 Loop time of 58.6036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.474 ns/day, 16.279 hours/ns, 17.064 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.477 | 58.477 | 58.477 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025915 | 0.025915 | 0.025915 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089904 | 0.089904 | 0.089904 | 0.0 | 0.15 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794.0 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.89700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.336301809048, Press = 0.921929161088157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10437.265 -10437.265 -10519.175 -10519.175 317.00164 317.00164 27181.528 27181.528 452.03627 452.03627 76000 -10441.258 -10441.258 -10521.246 -10521.246 309.56357 309.56357 27175.704 27175.704 502.69428 502.69428 Loop time of 57.2351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.899 hours/ns, 17.472 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.088 | 57.088 | 57.088 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046349 | 0.046349 | 0.046349 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.0899 | 0.0899 | 0.0899 | 0.0 | 0.16 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.312615608394, Press = 1.04044160879074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10441.258 -10441.258 -10521.246 -10521.246 309.56357 309.56357 27175.704 27175.704 502.69428 502.69428 77000 -10437.907 -10437.907 -10518.932 -10518.932 313.57652 313.57652 27176.255 27176.255 733.07112 733.07112 Loop time of 57.0433 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.845 hours/ns, 17.531 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.915 | 56.915 | 56.915 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025986 | 0.025986 | 0.025986 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091083 | 0.091083 | 0.091083 | 0.0 | 0.16 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223856.0 ave 223856 max 223856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223856 Ave neighs/atom = 111.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.317683346906, Press = 1.17890410772872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10437.907 -10437.907 -10518.932 -10518.932 313.57652 313.57652 27176.255 27176.255 733.07112 733.07112 78000 -10434.226 -10434.226 -10514.287 -10514.287 309.8467 309.8467 27177.601 27177.601 1004.531 1004.531 Loop time of 57.3137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.507 ns/day, 15.920 hours/ns, 17.448 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.184 | 57.184 | 57.184 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026355 | 0.026355 | 0.026355 | 0.0 | 0.05 Output | 5.12e-05 | 5.12e-05 | 5.12e-05 | 0.0 | 0.00 Modify | 0.09216 | 0.09216 | 0.09216 | 0.0 | 0.16 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223868.0 ave 223868 max 223868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223868 Ave neighs/atom = 111.93400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.334499507099, Press = 1.81289734297536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10434.226 -10434.226 -10514.287 -10514.287 309.8467 309.8467 27177.601 27177.601 1004.531 1004.531 79000 -10440.734 -10440.734 -10519.784 -10519.784 305.93314 305.93314 27191.842 27191.842 -460.34279 -460.34279 Loop time of 56.4591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.530 ns/day, 15.683 hours/ns, 17.712 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.332 | 56.332 | 56.332 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 0.05 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.089941 | 0.089941 | 0.089941 | 0.0 | 0.16 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223796.0 ave 223796 max 223796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223796 Ave neighs/atom = 111.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.358880366335, Press = 1.96985519911267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10440.734 -10440.734 -10519.784 -10519.784 305.93314 305.93314 27191.842 27191.842 -460.34279 -460.34279 80000 -10436.156 -10436.156 -10518.881 -10518.881 320.15517 320.15517 27214.535 27214.535 -1327.3329 -1327.3329 Loop time of 55.3485 on 1 procs for 1000 steps with 2000 atoms Performance: 1.561 ns/day, 15.375 hours/ns, 18.067 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.218 | 55.218 | 55.218 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027997 | 0.027997 | 0.027997 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091483 | 0.091483 | 0.091483 | 0.0 | 0.17 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223848.0 ave 223848 max 223848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223848 Ave neighs/atom = 111.92400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.364256379702, Press = 1.55279959286799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10436.156 -10436.156 -10518.881 -10518.881 320.15517 320.15517 27214.535 27214.535 -1327.3329 -1327.3329 81000 -10441.403 -10441.403 -10519.903 -10519.903 303.80246 303.80246 27212.779 27212.779 -1481.6082 -1481.6082 Loop time of 55.6175 on 1 procs for 1000 steps with 2000 atoms Performance: 1.553 ns/day, 15.449 hours/ns, 17.980 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.491 | 55.491 | 55.491 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 0.05 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.089539 | 0.089539 | 0.089539 | 0.0 | 0.16 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223818.0 ave 223818 max 223818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223818 Ave neighs/atom = 111.90900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.36187645017, Press = 1.09643688428577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10441.403 -10441.403 -10519.903 -10519.903 303.80246 303.80246 27212.779 27212.779 -1481.6082 -1481.6082 82000 -10436.904 -10436.904 -10518.763 -10518.763 316.80256 316.80256 27210.133 27210.133 -1198.9857 -1198.9857 Loop time of 56.7243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.523 ns/day, 15.757 hours/ns, 17.629 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.576 | 56.576 | 56.576 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04603 | 0.04603 | 0.04603 | 0.0 | 0.08 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.090706 | 0.090706 | 0.090706 | 0.0 | 0.16 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800.0 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.33887567831, Press = 0.828514601081431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10436.904 -10436.904 -10518.763 -10518.763 316.80256 316.80256 27210.133 27210.133 -1198.9857 -1198.9857 83000 -10441.81 -10441.81 -10520.699 -10520.699 305.30991 305.30991 27195.397 27195.397 -625.26074 -625.26074 Loop time of 57.7067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.497 ns/day, 16.030 hours/ns, 17.329 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.579 | 57.579 | 57.579 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026262 | 0.026262 | 0.026262 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090081 | 0.090081 | 0.090081 | 0.0 | 0.16 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223782.0 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 111.89100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.314338751094, Press = 0.792326700267316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10441.81 -10441.81 -10520.699 -10520.699 305.30991 305.30991 27195.397 27195.397 -625.26074 -625.26074 84000 -10437.74 -10437.74 -10517.936 -10517.936 310.36583 310.36583 27194.22 27194.22 -279.74155 -279.74155 Loop time of 57.3608 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.934 hours/ns, 17.434 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.224 | 57.224 | 57.224 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026099 | 0.026099 | 0.026099 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.099338 | 0.099338 | 0.099338 | 0.0 | 0.17 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223814.0 ave 223814 max 223814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223814 Ave neighs/atom = 111.90700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.280681670446, Press = 0.832580398185787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10437.74 -10437.74 -10517.936 -10517.936 310.36583 310.36583 27194.22 27194.22 -279.74155 -279.74155 85000 -10442.203 -10442.203 -10520.691 -10520.691 303.75598 303.75598 27185.031 27185.031 -67.183071 -67.183071 Loop time of 57.9812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.106 hours/ns, 17.247 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.843 | 57.843 | 57.843 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026117 | 0.026117 | 0.026117 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.099887 | 0.099887 | 0.099887 | 0.0 | 0.17 Other | | 0.01181 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800.0 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.255477029196, Press = 0.815871483390191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10442.203 -10442.203 -10520.691 -10520.691 303.75598 303.75598 27185.031 27185.031 -67.183071 -67.183071 86000 -10439.55 -10439.55 -10519.431 -10519.431 309.14822 309.14822 27188.819 27188.819 63.947763 63.947763 Loop time of 56.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 1.517 ns/day, 15.822 hours/ns, 17.556 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.821 | 56.821 | 56.821 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037988 | 0.037988 | 0.037988 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090719 | 0.090719 | 0.090719 | 0.0 | 0.16 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223848.0 ave 223848 max 223848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223848 Ave neighs/atom = 111.92400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.256673621969, Press = 0.719060373653095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10439.55 -10439.55 -10519.431 -10519.431 309.14822 309.14822 27188.819 27188.819 63.947763 63.947763 87000 -10433.536 -10433.536 -10515.884 -10515.884 318.69541 318.69541 27198.674 27198.674 -203.62213 -203.62213 Loop time of 56.9742 on 1 procs for 1000 steps with 2000 atoms Performance: 1.516 ns/day, 15.826 hours/ns, 17.552 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.847 | 56.847 | 56.847 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025974 | 0.025974 | 0.025974 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089842 | 0.089842 | 0.089842 | 0.0 | 0.16 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.266569585595, Press = 0.738869321773725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10433.536 -10433.536 -10515.884 -10515.884 318.69541 318.69541 27198.674 27198.674 -203.62213 -203.62213 88000 -10439.876 -10439.876 -10520.286 -10520.286 311.19435 311.19435 27188.895 27188.895 -101.02837 -101.02837 Loop time of 56.8323 on 1 procs for 1000 steps with 2000 atoms Performance: 1.520 ns/day, 15.787 hours/ns, 17.596 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.685 | 56.685 | 56.685 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.090042 | 0.090042 | 0.090042 | 0.0 | 0.16 Other | | 0.03113 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.292533187541, Press = 0.605238017853791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10439.876 -10439.876 -10520.286 -10520.286 311.19435 311.19435 27188.895 27188.895 -101.02837 -101.02837 89000 -10435.247 -10435.247 -10518.45 -10518.45 322.00429 322.00429 27195.159 27195.159 -235.80448 -235.80448 Loop time of 57.6381 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.011 hours/ns, 17.350 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.511 | 57.511 | 57.511 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025852 | 0.025852 | 0.025852 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090354 | 0.090354 | 0.090354 | 0.0 | 0.16 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223834.0 ave 223834 max 223834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223834 Ave neighs/atom = 111.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.315488110048, Press = 0.471718820931715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10435.247 -10435.247 -10518.45 -10518.45 322.00429 322.00429 27195.159 27195.159 -235.80448 -235.80448 90000 -10438.485 -10438.485 -10519.22 -10519.22 312.4532 312.4532 27178.211 27178.211 590.86774 590.86774 Loop time of 57.3459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.507 ns/day, 15.929 hours/ns, 17.438 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.216 | 57.216 | 57.216 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028454 | 0.028454 | 0.028454 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090101 | 0.090101 | 0.090101 | 0.0 | 0.16 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 27188.6392020601 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0