# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650822877884*${_u_distance} variable latticeconst_converted equal 4.044650822877884*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465082287788 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66167.2528701086 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2528701086/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2528701086/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2528701086/(1*1*${_u_distance}) variable V0_metal equal 66167.2528701086/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2528701086*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2528701086 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.253 66167.253 2779.8962 2779.8962 1000 -13075.359 -13075.359 -13255.181 -13255.181 347.8789 347.8789 67709.656 67709.656 -1536.5078 -1536.5078 Loop time of 103.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.699 hours/ns, 9.679 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103 | 103 | 103 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040013 | 0.040013 | 0.040013 | 0.0 | 0.04 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.23767 | 0.23767 | 0.23767 | 0.0 | 0.23 Other | | 0.04021 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13075.359 -13075.359 -13255.181 -13255.181 347.8789 347.8789 67709.656 67709.656 -1536.5078 -1536.5078 2000 -13094.787 -13094.787 -13266.546 -13266.546 332.27822 332.27822 67471.611 67471.611 217.77102 217.77102 Loop time of 109.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.289 hours/ns, 9.171 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.74 | 108.74 | 108.74 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059919 | 0.059919 | 0.059919 | 0.0 | 0.05 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.21737 | 0.21737 | 0.21737 | 0.0 | 0.20 Other | | 0.02004 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322426.0 ave 322426 max 322426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322426 Ave neighs/atom = 80.606500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13094.787 -13094.787 -13266.546 -13266.546 332.27822 332.27822 67471.611 67471.611 217.77102 217.77102 3000 -13081.184 -13081.184 -13252.35 -13252.35 331.13171 331.13171 67555.778 67555.778 226.5321 226.5321 Loop time of 106.173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.493 hours/ns, 9.419 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.89 | 105.89 | 105.89 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042581 | 0.042581 | 0.042581 | 0.0 | 0.04 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.20186 | 0.20186 | 0.20186 | 0.0 | 0.19 Other | | 0.04014 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323082.0 ave 323082 max 323082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323082 Ave neighs/atom = 80.770500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13081.184 -13081.184 -13252.35 -13252.35 331.13171 331.13171 67555.778 67555.778 226.5321 226.5321 4000 -13091.557 -13091.557 -13261.588 -13261.588 328.9354 328.9354 67536.578 67536.578 -235.07984 -235.07984 Loop time of 109.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.289 hours/ns, 9.171 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.74 | 108.74 | 108.74 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040045 | 0.040045 | 0.040045 | 0.0 | 0.04 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.22396 | 0.22396 | 0.22396 | 0.0 | 0.21 Other | | 0.04049 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323082.0 ave 323082 max 323082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323082 Ave neighs/atom = 80.770500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13091.557 -13091.557 -13261.588 -13261.588 328.9354 328.9354 67536.578 67536.578 -235.07984 -235.07984 5000 -13085.454 -13085.454 -13259.453 -13259.453 336.61235 336.61235 67526.099 67526.099 52.386811 52.386811 Loop time of 105.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.207 hours/ns, 9.511 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.88 | 104.88 | 104.88 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042205 | 0.042205 | 0.042205 | 0.0 | 0.04 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.2028 | 0.2028 | 0.2028 | 0.0 | 0.19 Other | | 0.01982 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322962.0 ave 322962 max 322962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322962 Ave neighs/atom = 80.740500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.060472079387, Press = -157.45724472932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13085.454 -13085.454 -13259.453 -13259.453 336.61235 336.61235 67526.099 67526.099 52.386811 52.386811 6000 -13087.075 -13087.075 -13259.941 -13259.941 334.42214 334.42214 67568.171 67568.171 -435.75935 -435.75935 Loop time of 110.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.818 hours/ns, 9.013 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.7 | 110.7 | 110.7 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039562 | 0.039562 | 0.039562 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18827 | 0.18827 | 0.18827 | 0.0 | 0.17 Other | | 0.01972 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323048.0 ave 323048 max 323048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323048 Ave neighs/atom = 80.762000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.721317521557, Press = 15.0149887680734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13087.075 -13087.075 -13259.941 -13259.941 334.42214 334.42214 67568.171 67568.171 -435.75935 -435.75935 7000 -13088.344 -13088.344 -13260.093 -13260.093 332.25964 332.25964 67444.71 67444.71 906.03199 906.03199 Loop time of 107.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.946 hours/ns, 9.276 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.52 | 107.52 | 107.52 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040069 | 0.040069 | 0.040069 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20791 | 0.20791 | 0.20791 | 0.0 | 0.19 Other | | 0.0399 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322794.0 ave 322794 max 322794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322794 Ave neighs/atom = 80.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207552203825, Press = -19.9539238462244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13088.344 -13088.344 -13260.093 -13260.093 332.25964 332.25964 67444.71 67444.71 906.03199 906.03199 8000 -13087.19 -13087.19 -13255.991 -13255.991 326.55662 326.55662 67668.77 67668.77 -1396.3822 -1396.3822 Loop time of 109.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.517 hours/ns, 9.102 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.57 | 109.57 | 109.57 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060441 | 0.060441 | 0.060441 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.20886 | 0.20886 | 0.20886 | 0.0 | 0.19 Other | | 0.01994 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323088.0 ave 323088 max 323088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323088 Ave neighs/atom = 80.772000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928826362977, Press = 6.32045147950575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.19 -13087.19 -13255.991 -13255.991 326.55662 326.55662 67668.77 67668.77 -1396.3822 -1396.3822 9000 -13091.307 -13091.307 -13260.989 -13260.989 328.26264 328.26264 67431.108 67431.108 935.11364 935.11364 Loop time of 108.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.046 hours/ns, 9.245 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.88 | 107.88 | 107.88 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042251 | 0.042251 | 0.042251 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22732 | 0.22732 | 0.22732 | 0.0 | 0.21 Other | | 0.0198 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322718.0 ave 322718 max 322718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322718 Ave neighs/atom = 80.679500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689062131482, Press = -1.15740521846749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13091.307 -13091.307 -13260.989 -13260.989 328.26264 328.26264 67431.108 67431.108 935.11364 935.11364 10000 -13087.459 -13087.459 -13260.117 -13260.117 334.01832 334.01832 67587.696 67587.696 -748.50414 -748.50414 Loop time of 108.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.118 hours/ns, 9.223 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.14 | 108.14 | 108.14 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039988 | 0.039988 | 0.039988 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22625 | 0.22625 | 0.22625 | 0.0 | 0.21 Other | | 0.01981 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323128.0 ave 323128 max 323128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323128 Ave neighs/atom = 80.782000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.381907204506, Press = -1.19309781439149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13087.459 -13087.459 -13260.117 -13260.117 334.01832 334.01832 67587.696 67587.696 -748.50414 -748.50414 11000 -13088.606 -13088.606 -13259.46 -13259.46 330.52886 330.52886 67498.625 67498.625 393.51975 393.51975 Loop time of 102.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.570 hours/ns, 9.723 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.54 | 102.54 | 102.54 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039456 | 0.039456 | 0.039456 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.25676 | 0.25676 | 0.25676 | 0.0 | 0.25 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322806.0 ave 322806 max 322806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322806 Ave neighs/atom = 80.701500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.542159572477, Press = 0.595334957409892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13088.606 -13088.606 -13259.46 -13259.46 330.52886 330.52886 67498.625 67498.625 393.51975 393.51975 12000 -13090.591 -13090.591 -13260.642 -13260.642 328.97483 328.97483 67566.932 67566.932 -490.42119 -490.42119 Loop time of 96.4115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.896 ns/day, 26.781 hours/ns, 10.372 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.133 | 96.133 | 96.133 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060007 | 0.060007 | 0.060007 | 0.0 | 0.06 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.19842 | 0.19842 | 0.19842 | 0.0 | 0.21 Other | | 0.01982 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323026.0 ave 323026 max 323026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323026 Ave neighs/atom = 80.756500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.287001798952, Press = -1.1810886942736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13090.591 -13090.591 -13260.642 -13260.642 328.97483 328.97483 67566.932 67566.932 -490.42119 -490.42119 13000 -13081.771 -13081.771 -13258.592 -13258.592 342.07048 342.07048 67463.06 67463.06 912.50234 912.50234 Loop time of 98.4256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.340 hours/ns, 10.160 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.158 | 98.158 | 98.158 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039661 | 0.039661 | 0.039661 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20733 | 0.20733 | 0.20733 | 0.0 | 0.21 Other | | 0.02056 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322840.0 ave 322840 max 322840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322840 Ave neighs/atom = 80.710000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.376022969419, Press = 3.3305891734112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13081.771 -13081.771 -13258.592 -13258.592 342.07048 342.07048 67463.06 67463.06 912.50234 912.50234 14000 -13086.163 -13086.163 -13259.018 -13259.018 334.39999 334.39999 67609.293 67609.293 -827.9697 -827.9697 Loop time of 100.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.785 hours/ns, 9.997 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.773 | 99.773 | 99.773 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039542 | 0.039542 | 0.039542 | 0.0 | 0.04 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.19034 | 0.19034 | 0.19034 | 0.0 | 0.19 Other | | 0.02395 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323154.0 ave 323154 max 323154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323154 Ave neighs/atom = 80.788500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.480585739367, Press = -5.38883402865448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13086.163 -13086.163 -13259.018 -13259.018 334.39999 334.39999 67609.293 67609.293 -827.9697 -827.9697 15000 -13087.965 -13087.965 -13257.488 -13257.488 327.95307 327.95307 67532.639 67532.639 31.518788 31.518788 Loop time of 92.0018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.556 hours/ns, 10.869 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.769 | 91.769 | 91.769 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039878 | 0.039878 | 0.039878 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.17293 | 0.17293 | 0.17293 | 0.0 | 0.19 Other | | 0.01983 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322678.0 ave 322678 max 322678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322678 Ave neighs/atom = 80.669500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692074622618, Press = 2.71045960158132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13087.965 -13087.965 -13257.488 -13257.488 327.95307 327.95307 67532.639 67532.639 31.518788 31.518788 16000 -13092.075 -13092.075 -13262.359 -13262.359 329.42612 329.42612 67459.717 67459.717 593.0802 593.0802 Loop time of 89.3053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.807 hours/ns, 11.198 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.074 | 89.074 | 89.074 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042184 | 0.042184 | 0.042184 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 0.19 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323026.0 ave 323026 max 323026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323026 Ave neighs/atom = 80.756500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.604457953989, Press = -1.11013044768794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13092.075 -13092.075 -13262.359 -13262.359 329.42612 329.42612 67459.717 67459.717 593.0802 593.0802 17000 -13085.18 -13085.18 -13256.581 -13256.581 331.58692 331.58692 67583.157 67583.157 -352.35867 -352.35867 Loop time of 89.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.984 hours/ns, 11.118 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.714 | 89.714 | 89.714 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039625 | 0.039625 | 0.039625 | 0.0 | 0.04 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.16938 | 0.16938 | 0.16938 | 0.0 | 0.19 Other | | 0.01979 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323248.0 ave 323248 max 323248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323248 Ave neighs/atom = 80.812000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.567377630232, Press = -0.178396014871934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13085.18 -13085.18 -13256.581 -13256.581 331.58692 331.58692 67583.157 67583.157 -352.35867 -352.35867 18000 -13089.476 -13089.476 -13260.712 -13260.712 331.26838 331.26838 67435.763 67435.763 1031.1358 1031.1358 Loop time of 89.5929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.887 hours/ns, 11.162 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.346 | 89.346 | 89.346 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039141 | 0.039141 | 0.039141 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.21 Other | | 0.02007 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322808.0 ave 322808 max 322808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322808 Ave neighs/atom = 80.702000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.455915798376, Press = 0.255549207974851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13089.476 -13089.476 -13260.712 -13260.712 331.26838 331.26838 67435.763 67435.763 1031.1358 1031.1358 19000 -13085.238 -13085.238 -13258.337 -13258.337 334.87254 334.87254 67677.095 67677.095 -1528.7393 -1528.7393 Loop time of 89.6418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.901 hours/ns, 11.156 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.393 | 89.393 | 89.393 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039212 | 0.039212 | 0.039212 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18792 | 0.18792 | 0.18792 | 0.0 | 0.21 Other | | 0.02141 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323228.0 ave 323228 max 323228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323228 Ave neighs/atom = 80.807000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.394971126747, Press = -2.13739422664218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13085.238 -13085.238 -13258.337 -13258.337 334.87254 334.87254 67677.095 67677.095 -1528.7393 -1528.7393 20000 -13089.656 -13089.656 -13259.714 -13259.714 328.989 328.989 67442.927 67442.927 945.8286 945.8286 Loop time of 89.7308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.925 hours/ns, 11.144 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.503 | 89.503 | 89.503 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039708 | 0.039708 | 0.039708 | 0.0 | 0.04 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.16803 | 0.16803 | 0.16803 | 0.0 | 0.19 Other | | 0.02044 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322508.0 ave 322508 max 322508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322508 Ave neighs/atom = 80.627000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.319171671837, Press = 2.14576851702772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13089.656 -13089.656 -13259.714 -13259.714 328.989 328.989 67442.927 67442.927 945.8286 945.8286 21000 -13090.254 -13090.254 -13261.288 -13261.288 330.8753 330.8753 67533.017 67533.017 -187.72683 -187.72683 Loop time of 83.4653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.185 hours/ns, 11.981 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.239 | 83.239 | 83.239 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039419 | 0.039419 | 0.039419 | 0.0 | 0.05 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 0.20 Other | | 0.02 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323216.0 ave 323216 max 323216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323216 Ave neighs/atom = 80.804000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.355893980207, Press = -1.6588376222487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13090.254 -13090.254 -13261.288 -13261.288 330.8753 330.8753 67533.017 67533.017 -187.72683 -187.72683 22000 -13081.702 -13081.702 -13253.923 -13253.923 333.17281 333.17281 67561.182 67561.182 0.049568336 0.049568336 Loop time of 83.2403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.122 hours/ns, 12.013 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.015 | 83.015 | 83.015 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039337 | 0.039337 | 0.039337 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.20 Other | | 0.01967 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323050.0 ave 323050 max 323050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323050 Ave neighs/atom = 80.762500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.494501429105, Press = 0.100313991338501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13081.702 -13081.702 -13253.923 -13253.923 333.17281 333.17281 67561.182 67561.182 0.049568336 0.049568336 23000 -13087.955 -13087.955 -13260.783 -13260.783 334.34805 334.34805 67506.506 67506.506 183.73184 183.73184 Loop time of 82.8284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.008 hours/ns, 12.073 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.602 | 82.602 | 82.602 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039215 | 0.039215 | 0.039215 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1677 | 0.1677 | 0.1677 | 0.0 | 0.20 Other | | 0.01985 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323010.0 ave 323010 max 323010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323010 Ave neighs/atom = 80.752500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.60145925365, Press = -0.640706883757889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13087.955 -13087.955 -13260.783 -13260.783 334.34805 334.34805 67506.506 67506.506 183.73184 183.73184 24000 -13086.044 -13086.044 -13258.487 -13258.487 333.6033 333.6033 67581.581 67581.581 -447.27267 -447.27267 Loop time of 83.7082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.252 hours/ns, 11.946 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.483 | 83.483 | 83.483 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039043 | 0.039043 | 0.039043 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.20 Other | | 0.01984 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323102.0 ave 323102 max 323102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323102 Ave neighs/atom = 80.775500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.620876670824, Press = 0.617188006762983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13086.044 -13086.044 -13258.487 -13258.487 333.6033 333.6033 67581.581 67581.581 -447.27267 -447.27267 25000 -13091.342 -13091.342 -13261.224 -13261.224 328.64931 328.64931 67437.121 67437.121 915.38321 915.38321 Loop time of 83.7526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.265 hours/ns, 11.940 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.525 | 83.525 | 83.525 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039361 | 0.039361 | 0.039361 | 0.0 | 0.05 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.20 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322826.0 ave 322826 max 322826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322826 Ave neighs/atom = 80.706500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.556169544324, Press = -1.01295202390463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13091.342 -13091.342 -13261.224 -13261.224 328.64931 328.64931 67437.121 67437.121 915.38321 915.38321 26000 -13087.573 -13087.573 -13258.216 -13258.216 330.12205 330.12205 67641.764 67641.764 -1118.1215 -1118.1215 Loop time of 84.0848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.357 hours/ns, 11.893 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.858 | 83.858 | 83.858 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039852 | 0.039852 | 0.039852 | 0.0 | 0.05 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.16684 | 0.16684 | 0.16684 | 0.0 | 0.20 Other | | 0.01973 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323230.0 ave 323230 max 323230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323230 Ave neighs/atom = 80.807500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.552022107396, Press = 0.0714692720532959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13087.573 -13087.573 -13258.216 -13258.216 330.12205 330.12205 67641.764 67641.764 -1118.1215 -1118.1215 27000 -13083.807 -13083.807 -13259.005 -13259.005 338.93263 338.93263 67430.954 67430.954 1218.125 1218.125 Loop time of 83.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.206 hours/ns, 11.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.314 | 83.314 | 83.314 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039497 | 0.039497 | 0.039497 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16671 | 0.16671 | 0.16671 | 0.0 | 0.20 Other | | 0.01968 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322560.0 ave 322560 max 322560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322560 Ave neighs/atom = 80.640000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.596977702684, Press = 0.214787130969626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13083.807 -13083.807 -13259.005 -13259.005 338.93263 338.93263 67430.954 67430.954 1218.125 1218.125 28000 -13088.49 -13088.49 -13259.814 -13259.814 331.43699 331.43699 67611.791 67611.791 -975.81335 -975.81335 Loop time of 83.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.237 hours/ns, 11.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.426 | 83.426 | 83.426 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03948 | 0.03948 | 0.03948 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16663 | 0.16663 | 0.16663 | 0.0 | 0.20 Other | | 0.01983 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323348.0 ave 323348 max 323348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323348 Ave neighs/atom = 80.837000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.600726168079, Press = -0.91406199840411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13088.49 -13088.49 -13259.814 -13259.814 331.43699 331.43699 67611.791 67611.791 -975.81335 -975.81335 29000 -13082.079 -13082.079 -13256.965 -13256.965 338.3292 338.3292 67538.781 67538.781 99.086651 99.086651 Loop time of 83.5533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.209 hours/ns, 11.968 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.329 | 83.329 | 83.329 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038619 | 0.038619 | 0.038619 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16639 | 0.16639 | 0.16639 | 0.0 | 0.20 Other | | 0.01964 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322718.0 ave 322718 max 322718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322718 Ave neighs/atom = 80.679500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.644029815129, Press = 0.632772749948249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13082.079 -13082.079 -13256.965 -13256.965 338.3292 338.3292 67538.781 67538.781 99.086651 99.086651 30000 -13089.046 -13089.046 -13258.187 -13258.187 327.21401 327.21401 67498.709 67498.709 401.78501 401.78501 Loop time of 83.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.135 hours/ns, 12.007 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.061 | 83.061 | 83.061 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16615 | 0.16615 | 0.16615 | 0.0 | 0.20 Other | | 0.0196 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322888.0 ave 322888 max 322888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322888 Ave neighs/atom = 80.722000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.708437140831, Press = -0.374154653866236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13089.046 -13089.046 -13258.187 -13258.187 327.21401 327.21401 67498.709 67498.709 401.78501 401.78501 31000 -13082.883 -13082.883 -13256.538 -13256.538 335.9479 335.9479 67558.032 67558.032 -69.264361 -69.264361 Loop time of 83.0539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.071 hours/ns, 12.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.83 | 82.83 | 82.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038608 | 0.038608 | 0.038608 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 0.20 Other | | 0.01958 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323042.0 ave 323042 max 323042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323042 Ave neighs/atom = 80.760500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813721155474, Press = -0.253861683956812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13082.883 -13082.883 -13256.538 -13256.538 335.9479 335.9479 67558.032 67558.032 -69.264361 -69.264361 32000 -13090.28 -13090.28 -13262.643 -13262.643 333.44814 333.44814 67482.547 67482.547 331.31957 331.31957 Loop time of 83.443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.179 hours/ns, 11.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.218 | 83.218 | 83.218 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038799 | 0.038799 | 0.038799 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.167 | 0.167 | 0.167 | 0.0 | 0.20 Other | | 0.01967 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322902.0 ave 322902 max 322902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322902 Ave neighs/atom = 80.725500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831331187716, Press = 0.385469488206683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13090.28 -13090.28 -13262.643 -13262.643 333.44814 333.44814 67482.547 67482.547 331.31957 331.31957 33000 -13085.538 -13085.538 -13255.129 -13255.129 328.08641 328.08641 67571.354 67571.354 -134.15339 -134.15339 Loop time of 83.4209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.172 hours/ns, 11.987 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.195 | 83.195 | 83.195 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038841 | 0.038841 | 0.038841 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 0.20 Other | | 0.01991 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323064.0 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.809064533061, Press = -1.36928317598851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13085.538 -13085.538 -13255.129 -13255.129 328.08641 328.08641 67571.354 67571.354 -134.15339 -134.15339 34000 -13087.656 -13087.656 -13259.521 -13259.521 332.48558 332.48558 67548.581 67548.581 -133.77014 -133.77014 Loop time of 83.585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.218 hours/ns, 11.964 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.359 | 83.359 | 83.359 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038932 | 0.038932 | 0.038932 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16763 | 0.16763 | 0.16763 | 0.0 | 0.20 Other | | 0.01977 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322916.0 ave 322916 max 322916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322916 Ave neighs/atom = 80.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782742802447, Press = 1.28514117945701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13087.656 -13087.656 -13259.521 -13259.521 332.48558 332.48558 67548.581 67548.581 -133.77014 -133.77014 35000 -13087.393 -13087.393 -13261.233 -13261.233 336.30672 336.30672 67470.643 67470.643 555.98399 555.98399 Loop time of 83.0956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.082 hours/ns, 12.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.871 | 82.871 | 82.871 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038977 | 0.038977 | 0.038977 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16599 | 0.16599 | 0.16599 | 0.0 | 0.20 Other | | 0.01971 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323030.0 ave 323030 max 323030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323030 Ave neighs/atom = 80.757500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.747750121421, Press = -1.2739033724867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13087.393 -13087.393 -13261.233 -13261.233 336.30672 336.30672 67470.643 67470.643 555.98399 555.98399 36000 -13089.537 -13089.537 -13258.484 -13258.484 326.83995 326.83995 67588.806 67588.806 -612.57961 -612.57961 Loop time of 83.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.237 hours/ns, 11.954 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.428 | 83.428 | 83.428 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16661 | 0.16661 | 0.16661 | 0.0 | 0.20 Other | | 0.01965 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323298.0 ave 323298 max 323298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323298 Ave neighs/atom = 80.824500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782525950224, Press = 0.49477172027176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13089.537 -13089.537 -13258.484 -13258.484 326.83995 326.83995 67588.806 67588.806 -612.57961 -612.57961 37000 -13079.674 -13079.674 -13254.276 -13254.276 337.77944 337.77944 67534.373 67534.373 435.57721 435.57721 Loop time of 83.8627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.295 hours/ns, 11.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.636 | 83.636 | 83.636 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0392 | 0.0392 | 0.0392 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.20 Other | | 0.01972 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322710.0 ave 322710 max 322710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322710 Ave neighs/atom = 80.677500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843312174174, Press = -0.169082396144305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13079.674 -13079.674 -13254.276 -13254.276 337.77944 337.77944 67534.373 67534.373 435.57721 435.57721 38000 -13091.511 -13091.511 -13260.794 -13260.794 327.48898 327.48898 67538.283 67538.283 -160.70904 -160.70904 Loop time of 84.1109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.364 hours/ns, 11.889 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.883 | 83.883 | 83.883 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039437 | 0.039437 | 0.039437 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 0.20 Other | | 0.01979 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323140.0 ave 323140 max 323140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323140 Ave neighs/atom = 80.785000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874627097366, Press = -0.373832871430618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13091.511 -13091.511 -13260.794 -13260.794 327.48898 327.48898 67538.283 67538.283 -160.70904 -160.70904 39000 -13091.486 -13091.486 -13261.771 -13261.771 329.42824 329.42824 67488.536 67488.536 307.99223 307.99223 Loop time of 83.4879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.191 hours/ns, 11.978 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.26 | 83.26 | 83.26 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038902 | 0.038902 | 0.038902 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.20 Other | | 0.02002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323042.0 ave 323042 max 323042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323042 Ave neighs/atom = 80.760500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854627670906, Press = 0.639083117459734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13091.486 -13091.486 -13261.771 -13261.771 329.42824 329.42824 67488.536 67488.536 307.99223 307.99223 40000 -13086.182 -13086.182 -13258.94 -13258.94 334.21242 334.21242 67532.706 67532.706 83.602843 83.602843 Loop time of 83.8871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.302 hours/ns, 11.921 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.659 | 83.659 | 83.659 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041178 | 0.041178 | 0.041178 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16704 | 0.16704 | 0.16704 | 0.0 | 0.20 Other | | 0.01992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323164.0 ave 323164 max 323164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323164 Ave neighs/atom = 80.791000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831522298466, Press = -2.16108083430385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13086.182 -13086.182 -13258.94 -13258.94 334.21242 334.21242 67532.706 67532.706 83.602843 83.602843 41000 -13087.612 -13087.612 -13256.804 -13256.804 327.31375 327.31375 67579.308 67579.308 -388.23549 -388.23549 Loop time of 83.8102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.281 hours/ns, 11.932 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.585 | 83.585 | 83.585 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038766 | 0.038766 | 0.038766 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16655 | 0.16655 | 0.16655 | 0.0 | 0.20 Other | | 0.01992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323032.0 ave 323032 max 323032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323032 Ave neighs/atom = 80.758000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816867709944, Press = 1.168970664503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13087.612 -13087.612 -13256.804 -13256.804 327.31375 327.31375 67579.308 67579.308 -388.23549 -388.23549 42000 -13092.059 -13092.059 -13263.151 -13263.151 330.98872 330.98872 67490.738 67490.738 206.42016 206.42016 Loop time of 83.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.246 hours/ns, 11.949 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.459 | 83.459 | 83.459 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16831 | 0.16831 | 0.16831 | 0.0 | 0.20 Other | | 0.01977 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322936.0 ave 322936 max 322936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322936 Ave neighs/atom = 80.734000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803460617707, Press = -0.927577275537839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13092.059 -13092.059 -13263.151 -13263.151 330.98872 330.98872 67490.738 67490.738 206.42016 206.42016 43000 -13084.693 -13084.693 -13257.56 -13257.56 334.4239 334.4239 67608.687 67608.687 -670.54193 -670.54193 Loop time of 83.6101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.225 hours/ns, 11.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.381 | 83.381 | 83.381 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041684 | 0.041684 | 0.041684 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16736 | 0.16736 | 0.16736 | 0.0 | 0.20 Other | | 0.01976 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323044.0 ave 323044 max 323044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323044 Ave neighs/atom = 80.761000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77072994762, Press = 0.38066596701273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13084.693 -13084.693 -13257.56 -13257.56 334.4239 334.4239 67608.687 67608.687 -670.54193 -670.54193 44000 -13087.286 -13087.286 -13259.865 -13259.865 333.86633 333.86633 67489.235 67489.235 449.4978 449.4978 Loop time of 83.375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.160 hours/ns, 11.994 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.146 | 83.146 | 83.146 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038685 | 0.038685 | 0.038685 | 0.0 | 0.05 Output | 5.98e-05 | 5.98e-05 | 5.98e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 0.20 Other | | 0.01984 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322794.0 ave 322794 max 322794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322794 Ave neighs/atom = 80.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.736191858337, Press = -0.241173020097606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13087.286 -13087.286 -13259.865 -13259.865 333.86633 333.86633 67489.235 67489.235 449.4978 449.4978 45000 -13089.41 -13089.41 -13259.583 -13259.583 329.21047 329.21047 67613.773 67613.773 -919.14046 -919.14046 Loop time of 83.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.279 hours/ns, 11.933 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.578 | 83.578 | 83.578 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038769 | 0.038769 | 0.038769 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16773 | 0.16773 | 0.16773 | 0.0 | 0.20 Other | | 0.01942 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323314.0 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 80.828500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.710739730357, Press = -0.15644500943809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13089.41 -13089.41 -13259.583 -13259.583 329.21047 329.21047 67613.773 67613.773 -919.14046 -919.14046 46000 -13093.65 -13093.65 -13262.753 -13262.753 327.13991 327.13991 67373.496 67373.496 1496.5309 1496.5309 Loop time of 83.6627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.240 hours/ns, 11.953 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.437 | 83.437 | 83.437 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039004 | 0.039004 | 0.039004 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16683 | 0.16683 | 0.16683 | 0.0 | 0.20 Other | | 0.01979 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322618.0 ave 322618 max 322618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322618 Ave neighs/atom = 80.654500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.733441217776, Press = 0.340404051865682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13093.65 -13093.65 -13262.753 -13262.753 327.13991 327.13991 67373.496 67373.496 1496.5309 1496.5309 47000 -13086.429 -13086.429 -13258.889 -13258.889 333.63447 333.63447 67623.416 67623.416 -971.51935 -971.51935 Loop time of 83.326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.146 hours/ns, 12.001 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.101 | 83.101 | 83.101 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039255 | 0.039255 | 0.039255 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16636 | 0.16636 | 0.16636 | 0.0 | 0.20 Other | | 0.01961 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323398.0 ave 323398 max 323398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323398 Ave neighs/atom = 80.849500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.697833037113, Press = -0.824424114831936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13086.429 -13086.429 -13258.889 -13258.889 333.63447 333.63447 67623.416 67623.416 -971.51935 -971.51935 48000 -13091.492 -13091.492 -13262.359 -13262.359 330.554 330.554 67491.015 67491.015 225.4248 225.4248 Loop time of 83.6932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.248 hours/ns, 11.948 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.468 | 83.468 | 83.468 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038877 | 0.038877 | 0.038877 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16683 | 0.16683 | 0.16683 | 0.0 | 0.20 Other | | 0.01965 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322664.0 ave 322664 max 322664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322664 Ave neighs/atom = 80.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.677644140139, Press = 0.263227746369423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13091.492 -13091.492 -13262.359 -13262.359 330.554 330.554 67491.015 67491.015 225.4248 225.4248 49000 -13086.495 -13086.495 -13259.772 -13259.772 335.21747 335.21747 67555.769 67555.769 -236.96206 -236.96206 Loop time of 83.9492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.319 hours/ns, 11.912 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.724 | 83.724 | 83.724 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038517 | 0.038517 | 0.038517 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.20 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323136.0 ave 323136 max 323136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323136 Ave neighs/atom = 80.784000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.624159950299, Press = -0.330626938641395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13086.495 -13086.495 -13259.772 -13259.772 335.21747 335.21747 67555.769 67555.769 -236.96206 -236.96206 50000 -13089.987 -13089.987 -13267.166 -13267.166 342.76597 342.76597 67510.775 67510.775 -241.26004 -241.26004 Loop time of 83.6207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.228 hours/ns, 11.959 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.396 | 83.396 | 83.396 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038898 | 0.038898 | 0.038898 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.16649 | 0.16649 | 0.16649 | 0.0 | 0.20 Other | | 0.01954 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323010.0 ave 323010 max 323010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323010 Ave neighs/atom = 80.752500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.638690083872, Press = 0.0919254521561132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13089.987 -13089.987 -13267.166 -13267.166 342.76597 342.76597 67510.775 67510.775 -241.26004 -241.26004 51000 -13083.488 -13083.488 -13256.79 -13256.79 335.2652 335.2652 67530.255 67530.255 212.31806 212.31806 Loop time of 83.3549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.154 hours/ns, 11.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.131 | 83.131 | 83.131 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.20 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323104.0 ave 323104 max 323104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323104 Ave neighs/atom = 80.776000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.677609920874, Press = -0.3153094187696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13083.488 -13083.488 -13256.79 -13256.79 335.2652 335.2652 67530.255 67530.255 212.31806 212.31806 52000 -13086.153 -13086.153 -13258.898 -13258.898 334.18748 334.18748 67543.96 67543.96 -70.23581 -70.23581 Loop time of 83.8622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.295 hours/ns, 11.924 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.636 | 83.636 | 83.636 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038982 | 0.038982 | 0.038982 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16718 | 0.16718 | 0.16718 | 0.0 | 0.20 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323182.0 ave 323182 max 323182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323182 Ave neighs/atom = 80.795500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.679636338706, Press = 0.139667001276152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13086.153 -13086.153 -13258.898 -13258.898 334.18748 334.18748 67543.96 67543.96 -70.23581 -70.23581 53000 -13090.674 -13090.674 -13259.211 -13259.211 326.04614 326.04614 67551.382 67551.382 -274.38803 -274.38803 Loop time of 83.8557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.293 hours/ns, 11.925 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.624 | 83.624 | 83.624 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038876 | 0.038876 | 0.038876 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 0.21 Other | | 0.02018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323012.0 ave 323012 max 323012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323012 Ave neighs/atom = 80.753000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676554501703, Press = -0.371164003960567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13090.674 -13090.674 -13259.211 -13259.211 326.04614 326.04614 67551.382 67551.382 -274.38803 -274.38803 54000 -13088.959 -13088.959 -13257.09 -13257.09 325.25966 325.25966 67488.13 67488.13 599.97077 599.97077 Loop time of 83.5624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.212 hours/ns, 11.967 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.336 | 83.336 | 83.336 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038771 | 0.038771 | 0.038771 | 0.0 | 0.05 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16765 | 0.16765 | 0.16765 | 0.0 | 0.20 Other | | 0.01968 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323024.0 ave 323024 max 323024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323024 Ave neighs/atom = 80.756000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.634309882006, Press = 0.266137184588266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13088.959 -13088.959 -13257.09 -13257.09 325.25966 325.25966 67488.13 67488.13 599.97077 599.97077 55000 -13089.22 -13089.22 -13259.696 -13259.696 329.79739 329.79739 67546.447 67546.447 -173.88312 -173.88312 Loop time of 83.1455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.096 hours/ns, 12.027 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.921 | 82.921 | 82.921 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038554 | 0.038554 | 0.038554 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16673 | 0.16673 | 0.16673 | 0.0 | 0.20 Other | | 0.01965 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323180.0 ave 323180 max 323180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323180 Ave neighs/atom = 80.795000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.632359307772, Press = -1.08683373525734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13089.22 -13089.22 -13259.696 -13259.696 329.79739 329.79739 67546.447 67546.447 -173.88312 -173.88312 56000 -13089.705 -13089.705 -13262.83 -13262.83 334.92203 334.92203 67556.528 67556.528 -478.48984 -478.48984 Loop time of 83.3264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.146 hours/ns, 12.001 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.102 | 83.102 | 83.102 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038747 | 0.038747 | 0.038747 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 0.20 Other | | 0.01958 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323082.0 ave 323082 max 323082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323082 Ave neighs/atom = 80.770500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.588802846552, Press = 1.26288831960279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13089.705 -13089.705 -13262.83 -13262.83 334.92203 334.92203 67556.528 67556.528 -478.48984 -478.48984 57000 -13085.389 -13085.389 -13258.272 -13258.272 334.45413 334.45413 67475.676 67475.676 710.32381 710.32381 Loop time of 83.4237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.173 hours/ns, 11.987 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.199 | 83.199 | 83.199 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.20 Other | | 0.01957 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322890.0 ave 322890 max 322890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322890 Ave neighs/atom = 80.722500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.582360519278, Press = -0.622829435434329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13085.389 -13085.389 -13258.272 -13258.272 334.45413 334.45413 67475.676 67475.676 710.32381 710.32381 58000 -13091.117 -13091.117 -13261.57 -13261.57 329.7529 329.7529 67588.939 67588.939 -858.26079 -858.26079 Loop time of 83.6693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.241 hours/ns, 11.952 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.443 | 83.443 | 83.443 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039099 | 0.039099 | 0.039099 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.20 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323230.0 ave 323230 max 323230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323230 Ave neighs/atom = 80.807500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.578907838194, Press = 0.0782037603484823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13091.117 -13091.117 -13261.57 -13261.57 329.7529 329.7529 67588.939 67588.939 -858.26079 -858.26079 59000 -13086.231 -13086.231 -13259.903 -13259.903 335.98017 335.98017 67451.475 67451.475 902.56884 902.56884 Loop time of 83.4254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.174 hours/ns, 11.987 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.199 | 83.199 | 83.199 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039061 | 0.039061 | 0.039061 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.20 Other | | 0.01985 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322822.0 ave 322822 max 322822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322822 Ave neighs/atom = 80.705500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.589473839555, Press = 0.0376781834076021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13086.231 -13086.231 -13259.903 -13259.903 335.98017 335.98017 67451.475 67451.475 902.56884 902.56884 60000 -13083.976 -13083.976 -13256.835 -13256.835 334.40648 334.40648 67602.005 67602.005 -529.64975 -529.64975 Loop time of 83.7702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.270 hours/ns, 11.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.543 | 83.543 | 83.543 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039055 | 0.039055 | 0.039055 | 0.0 | 0.05 Output | 0.0003261 | 0.0003261 | 0.0003261 | 0.0 | 0.00 Modify | 0.16786 | 0.16786 | 0.16786 | 0.0 | 0.20 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323272.0 ave 323272 max 323272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323272 Ave neighs/atom = 80.818000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.594686661055, Press = -0.241575807764152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13083.976 -13083.976 -13256.835 -13256.835 334.40648 334.40648 67602.005 67602.005 -529.64975 -529.64975 61000 -13090.075 -13090.075 -13262.504 -13262.504 333.57498 333.57498 67475.856 67475.856 445.35568 445.35568 Loop time of 83.3212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.145 hours/ns, 12.002 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.096 | 83.096 | 83.096 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038666 | 0.038666 | 0.038666 | 0.0 | 0.05 Output | 7.21e-05 | 7.21e-05 | 7.21e-05 | 0.0 | 0.00 Modify | 0.16724 | 0.16724 | 0.16724 | 0.0 | 0.20 Other | | 0.01972 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322896.0 ave 322896 max 322896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322896 Ave neighs/atom = 80.724000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.629615660437, Press = 0.236834867340983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13090.075 -13090.075 -13262.504 -13262.504 333.57498 333.57498 67475.856 67475.856 445.35568 445.35568 62000 -13083.467 -13083.467 -13256.919 -13256.919 335.55387 335.55387 67592.587 67592.587 -433.98717 -433.98717 Loop time of 83.1611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.100 hours/ns, 12.025 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.935 | 82.935 | 82.935 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038928 | 0.038928 | 0.038928 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16707 | 0.16707 | 0.16707 | 0.0 | 0.20 Other | | 0.01974 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323158.0 ave 323158 max 323158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323158 Ave neighs/atom = 80.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.655767236267, Press = -0.912000660569995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13083.467 -13083.467 -13256.919 -13256.919 335.55387 335.55387 67592.587 67592.587 -433.98717 -433.98717 63000 -13090.04 -13090.04 -13260.471 -13260.471 329.71036 329.71036 67511.016 67511.016 156.65431 156.65431 Loop time of 83.1934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.109 hours/ns, 12.020 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.968 | 82.968 | 82.968 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038754 | 0.038754 | 0.038754 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16681 | 0.16681 | 0.16681 | 0.0 | 0.20 Other | | 0.01966 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322884.0 ave 322884 max 322884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322884 Ave neighs/atom = 80.721000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689536091052, Press = 0.876123066616235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13090.04 -13090.04 -13260.471 -13260.471 329.71036 329.71036 67511.016 67511.016 156.65431 156.65431 64000 -13086.057 -13086.057 -13259.224 -13259.224 335.00285 335.00285 67496.515 67496.515 426.35488 426.35488 Loop time of 83.4196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.172 hours/ns, 11.988 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.19 | 83.19 | 83.19 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038956 | 0.038956 | 0.038956 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.17091 | 0.17091 | 0.17091 | 0.0 | 0.20 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322926.0 ave 322926 max 322926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322926 Ave neighs/atom = 80.731500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.704084931626, Press = -0.823939006467663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13086.057 -13086.057 -13259.224 -13259.224 335.00285 335.00285 67496.515 67496.515 426.35488 426.35488 65000 -13090.761 -13090.761 -13262.128 -13262.128 331.52089 331.52089 67550.882 67550.882 -409.07505 -409.07505 Loop time of 83.4512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.181 hours/ns, 11.983 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.226 | 83.226 | 83.226 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038565 | 0.038565 | 0.038565 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.20 Other | | 0.01988 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323154.0 ave 323154 max 323154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323154 Ave neighs/atom = 80.788500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675264334088, Press = 0.208714090230685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13090.761 -13090.761 -13262.128 -13262.128 331.52089 331.52089 67550.882 67550.882 -409.07505 -409.07505 66000 -13086.771 -13086.771 -13259.576 -13259.576 334.30333 334.30333 67530.164 67530.164 15.601635 15.601635 Loop time of 83.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.236 hours/ns, 11.955 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.423 | 83.423 | 83.423 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.20 Other | | 0.01979 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322982.0 ave 322982 max 322982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322982 Ave neighs/atom = 80.745500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.67056684186, Press = -0.36400009844813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13086.771 -13086.771 -13259.576 -13259.576 334.30333 334.30333 67530.164 67530.164 15.601635 15.601635 67000 -13085.194 -13085.194 -13259.328 -13259.328 336.87337 336.87337 67573.423 67573.423 -435.08516 -435.08516 Loop time of 80.3685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.325 hours/ns, 12.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.148 | 80.148 | 80.148 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037813 | 0.037813 | 0.037813 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16321 | 0.16321 | 0.16321 | 0.0 | 0.20 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322922.0 ave 322922 max 322922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322922 Ave neighs/atom = 80.730500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.654970621796, Press = 0.278896586476237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13085.194 -13085.194 -13259.328 -13259.328 336.87337 336.87337 67573.423 67573.423 -435.08516 -435.08516 68000 -13089.764 -13089.764 -13260.313 -13260.313 329.93857 329.93857 67417.833 67417.833 1212.7934 1212.7934 Loop time of 81.1653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.546 hours/ns, 12.321 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.941 | 80.941 | 80.941 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16502 | 0.16502 | 0.16502 | 0.0 | 0.20 Other | | 0.01985 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322766.0 ave 322766 max 322766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322766 Ave neighs/atom = 80.691500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.658776617641, Press = -0.586186753774477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13089.764 -13089.764 -13260.313 -13260.313 329.93857 329.93857 67417.833 67417.833 1212.7934 1212.7934 69000 -13090.112 -13090.112 -13260.131 -13260.131 328.91452 328.91452 67673.899 67673.899 -1679.2102 -1679.2102 Loop time of 79.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.194 hours/ns, 12.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.678 | 79.678 | 79.678 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037608 | 0.037608 | 0.037608 | 0.0 | 0.05 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.20 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323390.0 ave 323390 max 323390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323390 Ave neighs/atom = 80.847500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.63293001617, Press = 0.309449063046363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13090.112 -13090.112 -13260.131 -13260.131 328.91452 328.91452 67673.899 67673.899 -1679.2102 -1679.2102 70000 -13087.876 -13087.876 -13258.951 -13258.951 330.95706 330.95706 67479.879 67479.879 621.60485 621.60485 Loop time of 79.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.141 hours/ns, 12.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.488 | 79.488 | 79.488 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038127 | 0.038127 | 0.038127 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16177 | 0.16177 | 0.16177 | 0.0 | 0.20 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322668.0 ave 322668 max 322668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322668 Ave neighs/atom = 80.667000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.626937840587, Press = 0.00397213573194586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13087.876 -13087.876 -13258.951 -13258.951 330.95706 330.95706 67479.879 67479.879 621.60485 621.60485 71000 -13083.859 -13083.859 -13256.574 -13256.574 334.12827 334.12827 67568.611 67568.611 -166.52685 -166.52685 Loop time of 80.1937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.276 hours/ns, 12.470 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.973 | 79.973 | 79.973 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037781 | 0.037781 | 0.037781 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16359 | 0.16359 | 0.16359 | 0.0 | 0.20 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323182.0 ave 323182 max 323182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323182 Ave neighs/atom = 80.795500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.645242780396, Press = -0.118610784604682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13083.859 -13083.859 -13256.574 -13256.574 334.12827 334.12827 67568.611 67568.611 -166.52685 -166.52685 72000 -13088.851 -13088.851 -13262.349 -13262.349 335.64362 335.64362 67531.878 67531.878 -176.82041 -176.82041 Loop time of 80.1624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.267 hours/ns, 12.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.94 | 79.94 | 79.94 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037759 | 0.037759 | 0.037759 | 0.0 | 0.05 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.21 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322958.0 ave 322958 max 322958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322958 Ave neighs/atom = 80.739500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.644741943072, Press = 0.0703146686894085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13088.851 -13088.851 -13262.349 -13262.349 335.64362 335.64362 67531.878 67531.878 -176.82041 -176.82041 73000 -13087.468 -13087.468 -13260.06 -13260.06 333.89147 333.89147 67542.588 67542.588 -127.39609 -127.39609 Loop time of 80.261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.295 hours/ns, 12.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.042 | 80.042 | 80.042 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037792 | 0.037792 | 0.037792 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.20 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322988.0 ave 322988 max 322988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322988 Ave neighs/atom = 80.747000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.644284565353, Press = -0.163850650073309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13087.468 -13087.468 -13260.06 -13260.06 333.89147 333.89147 67542.588 67542.588 -127.39609 -127.39609 74000 -13090.136 -13090.136 -13260.763 -13260.763 330.08985 330.08985 67517.862 67517.862 33.332851 33.332851 Loop time of 79.8289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.175 hours/ns, 12.527 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.61 | 79.61 | 79.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037746 | 0.037746 | 0.037746 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16224 | 0.16224 | 0.16224 | 0.0 | 0.20 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323038.0 ave 323038 max 323038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323038 Ave neighs/atom = 80.759500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.616604789845, Press = 0.288521207566591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13090.136 -13090.136 -13260.763 -13260.763 330.08985 330.08985 67517.862 67517.862 33.332851 33.332851 75000 -13087.98 -13087.98 -13260.634 -13260.634 334.01085 334.01085 67549.206 67549.206 -286.84226 -286.84226 Loop time of 79.6266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.408 | 79.408 | 79.408 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037702 | 0.037702 | 0.037702 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.20 Other | | 0.01928 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323104.0 ave 323104 max 323104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323104 Ave neighs/atom = 80.776000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.639032851624, Press = -0.351219860723279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13087.98 -13087.98 -13260.634 -13260.634 334.01085 334.01085 67549.206 67549.206 -286.84226 -286.84226 76000 -13086.166 -13086.166 -13258.477 -13258.477 333.34773 333.34773 67516.664 67516.664 294.75103 294.75103 Loop time of 80.6589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.439 | 80.439 | 80.439 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03793 | 0.03793 | 0.03793 | 0.0 | 0.05 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.20 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322986.0 ave 322986 max 322986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322986 Ave neighs/atom = 80.746500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.661971640958, Press = 0.21321114941639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13086.166 -13086.166 -13258.477 -13258.477 333.34773 333.34773 67516.664 67516.664 294.75103 294.75103 77000 -13090.919 -13090.919 -13262.336 -13262.336 331.61921 331.61921 67502.926 67502.926 207.86635 207.86635 Loop time of 79.6617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.128 hours/ns, 12.553 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.442 | 79.442 | 79.442 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03771 | 0.03771 | 0.03771 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16245 | 0.16245 | 0.16245 | 0.0 | 0.20 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322940.0 ave 322940 max 322940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322940 Ave neighs/atom = 80.735000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.683620046811, Press = -0.655192255934574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13090.919 -13090.919 -13262.336 -13262.336 331.61921 331.61921 67502.926 67502.926 207.86635 207.86635 78000 -13086.796 -13086.796 -13258.17 -13258.17 331.53518 331.53518 67602.323 67602.323 -744.82651 -744.82651 Loop time of 80.3113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.309 hours/ns, 12.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.092 | 80.092 | 80.092 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037835 | 0.037835 | 0.037835 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16247 | 0.16247 | 0.16247 | 0.0 | 0.20 Other | | 0.01934 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323114.0 ave 323114 max 323114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323114 Ave neighs/atom = 80.778500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.690512933437, Press = 0.378692013951859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13086.796 -13086.796 -13258.17 -13258.17 331.53518 331.53518 67602.323 67602.323 -744.82651 -744.82651 79000 -13090.972 -13090.972 -13259.426 -13259.426 325.88688 325.88688 67436.814 67436.814 1039.3764 1039.3764 Loop time of 80.1153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.254 hours/ns, 12.482 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.894 | 79.894 | 79.894 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16384 | 0.16384 | 0.16384 | 0.0 | 0.20 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322726.0 ave 322726 max 322726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322726 Ave neighs/atom = 80.681500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698836323601, Press = -0.347021997196183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13090.972 -13090.972 -13259.426 -13259.426 325.88688 325.88688 67436.814 67436.814 1039.3764 1039.3764 80000 -13093.716 -13093.716 -13262.209 -13262.209 325.96104 325.96104 67566.775 67566.775 -665.51196 -665.51196 Loop time of 79.6868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.135 hours/ns, 12.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.469 | 79.469 | 79.469 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03753 | 0.03753 | 0.03753 | 0.0 | 0.05 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.16154 | 0.16154 | 0.16154 | 0.0 | 0.20 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323228.0 ave 323228 max 323228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323228 Ave neighs/atom = 80.807000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.695945616794, Press = -0.0317906963077498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13093.716 -13093.716 -13262.209 -13262.209 325.96104 325.96104 67566.775 67566.775 -665.51196 -665.51196 81000 -13086.012 -13086.012 -13255.437 -13255.437 327.76412 327.76412 67501.838 67501.838 617.44042 617.44042 Loop time of 80.0744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.243 hours/ns, 12.488 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.854 | 79.854 | 79.854 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037587 | 0.037587 | 0.037587 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16337 | 0.16337 | 0.16337 | 0.0 | 0.20 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322958.0 ave 322958 max 322958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322958 Ave neighs/atom = 80.739500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.683971216058, Press = 0.0461736373580342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13086.012 -13086.012 -13255.437 -13255.437 327.76412 327.76412 67501.838 67501.838 617.44042 617.44042 82000 -13089.657 -13089.657 -13261.642 -13261.642 332.71517 332.71517 67540.354 67540.354 -314.32595 -314.32595 Loop time of 79.9001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.194 hours/ns, 12.516 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.68 | 79.68 | 79.68 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038136 | 0.038136 | 0.038136 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 0.20 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323114.0 ave 323114 max 323114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323114 Ave neighs/atom = 80.778500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.672375323991, Press = -0.29773100873385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13089.657 -13089.657 -13261.642 -13261.642 332.71517 332.71517 67540.354 67540.354 -314.32595 -314.32595 83000 -13087.007 -13087.007 -13256.985 -13256.985 328.83355 328.83355 67548.528 67548.528 -27.679084 -27.679084 Loop time of 79.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.191 hours/ns, 12.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.668 | 79.668 | 79.668 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 0.05 Output | 7.96e-05 | 7.96e-05 | 7.96e-05 | 0.0 | 0.00 Modify | 0.16177 | 0.16177 | 0.16177 | 0.0 | 0.20 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322800.0 ave 322800 max 322800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322800 Ave neighs/atom = 80.700000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.677017915289, Press = 0.326956898395409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13087.007 -13087.007 -13256.985 -13256.985 328.83355 328.83355 67548.528 67548.528 -27.679084 -27.679084 84000 -13093.023 -13093.023 -13260.992 -13260.992 324.9472 324.9472 67413.625 67413.625 1161.4798 1161.4798 Loop time of 80.3151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.310 hours/ns, 12.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.095 | 80.095 | 80.095 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038013 | 0.038013 | 0.038013 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.20 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322984.0 ave 322984 max 322984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322984 Ave neighs/atom = 80.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.684679973165, Press = -0.734839112240769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13093.023 -13093.023 -13260.992 -13260.992 324.9472 324.9472 67413.625 67413.625 1161.4798 1161.4798 85000 -13082.782 -13082.782 -13255.651 -13255.651 334.42611 334.42611 67678.102 67678.102 -1378.4263 -1378.4263 Loop time of 80.2762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.299 hours/ns, 12.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.057 | 80.057 | 80.057 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037833 | 0.037833 | 0.037833 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16241 | 0.16241 | 0.16241 | 0.0 | 0.20 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323368.0 ave 323368 max 323368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323368 Ave neighs/atom = 80.842000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.69010884433, Press = 0.266045727495447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13082.782 -13082.782 -13255.651 -13255.651 334.42611 334.42611 67678.102 67678.102 -1378.4263 -1378.4263 86000 -13087.011 -13087.011 -13263.758 -13263.758 341.9284 341.9284 67470.594 67470.594 459.17696 459.17696 Loop time of 80.1074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.252 hours/ns, 12.483 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.888 | 79.888 | 79.888 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.20 Other | | 0.01926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322526.0 ave 322526 max 322526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322526 Ave neighs/atom = 80.631500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.703889781564, Press = -0.103914456828046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13087.011 -13087.011 -13263.758 -13263.758 341.9284 341.9284 67470.594 67470.594 459.17696 459.17696 87000 -13083.486 -13083.486 -13256.16 -13256.16 334.04872 334.04872 67604.887 67604.887 -531.15159 -531.15159 Loop time of 80.0984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.250 hours/ns, 12.485 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.879 | 79.879 | 79.879 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03815 | 0.03815 | 0.03815 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.20 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323244.0 ave 323244 max 323244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323244 Ave neighs/atom = 80.811000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.728934193207, Press = -0.0471093773938501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13083.486 -13083.486 -13256.16 -13256.16 334.04872 334.04872 67604.887 67604.887 -531.15159 -531.15159 88000 -13086.34 -13086.34 -13260.283 -13260.283 336.50599 336.50599 67468.144 67468.144 659.05074 659.05074 Loop time of 80.1464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.263 hours/ns, 12.477 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.923 | 79.923 | 79.923 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 0.05 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.21 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322896.0 ave 322896 max 322896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322896 Ave neighs/atom = 80.724000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.723788538982, Press = -0.0202336662610614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13086.34 -13086.34 -13260.283 -13260.283 336.50599 336.50599 67468.144 67468.144 659.05074 659.05074 89000 -13085.827 -13085.827 -13258.695 -13258.695 334.42589 334.42589 67678.344 67678.344 -1580.9806 -1580.9806 Loop time of 79.7573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.155 hours/ns, 12.538 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.538 | 79.538 | 79.538 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16245 | 0.16245 | 0.16245 | 0.0 | 0.20 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323256.0 ave 323256 max 323256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323256 Ave neighs/atom = 80.814000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.751655226337, Press = -0.25562366624297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13085.827 -13085.827 -13258.695 -13258.695 334.42589 334.42589 67678.344 67678.344 -1580.9806 -1580.9806 90000 -13086.834 -13086.834 -13260.749 -13260.749 336.45117 336.45117 67365.747 67365.747 1840.2154 1840.2154 Loop time of 80.0601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.239 hours/ns, 12.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.839 | 79.839 | 79.839 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037735 | 0.037735 | 0.037735 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16327 | 0.16327 | 0.16327 | 0.0 | 0.20 Other | | 0.01993 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322672.0 ave 322672 max 322672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322672 Ave neighs/atom = 80.668000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765843171812, Press = 0.424758624056326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13086.834 -13086.834 -13260.749 -13260.749 336.45117 336.45117 67365.747 67365.747 1840.2154 1840.2154 91000 -13086.558 -13086.558 -13258.352 -13258.352 332.34593 332.34593 67572.069 67572.069 -376.58409 -376.58409 Loop time of 79.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.202 hours/ns, 12.511 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.709 | 79.709 | 79.709 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037582 | 0.037582 | 0.037582 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16219 | 0.16219 | 0.16219 | 0.0 | 0.20 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323564.0 ave 323564 max 323564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323564 Ave neighs/atom = 80.891000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778595059887, Press = -0.256183420422316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13086.558 -13086.558 -13258.352 -13258.352 332.34593 332.34593 67572.069 67572.069 -376.58409 -376.58409 92000 -13090.89 -13090.89 -13260.914 -13260.914 328.92387 328.92387 67511.374 67511.374 113.36137 113.36137 Loop time of 79.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.200 hours/ns, 12.512 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.703 | 79.703 | 79.703 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 0.05 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.20 Other | | 0.01908 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322968.0 ave 322968 max 322968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322968 Ave neighs/atom = 80.742000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777831166205, Press = 0.129063428975128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13090.89 -13090.89 -13260.914 -13260.914 328.92387 328.92387 67511.374 67511.374 113.36137 113.36137 93000 -13082.742 -13082.742 -13256.47 -13256.47 336.08744 336.08744 67554.798 67554.798 -37.104165 -37.104165 Loop time of 79.8343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.176 hours/ns, 12.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.613 | 79.613 | 79.613 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037702 | 0.037702 | 0.037702 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.21 Other | | 0.01941 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322984.0 ave 322984 max 322984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322984 Ave neighs/atom = 80.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77888911136, Press = -0.212676375095946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13082.742 -13082.742 -13256.47 -13256.47 336.08744 336.08744 67554.798 67554.798 -37.104165 -37.104165 94000 -13088.593 -13088.593 -13260.276 -13260.276 332.13225 332.13225 67533.321 67533.321 -61.843878 -61.843878 Loop time of 79.7069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.141 hours/ns, 12.546 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.484 | 79.484 | 79.484 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038024 | 0.038024 | 0.038024 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16579 | 0.16579 | 0.16579 | 0.0 | 0.21 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323008.0 ave 323008 max 323008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323008 Ave neighs/atom = 80.752000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803204028889, Press = 0.272280443396154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13088.593 -13088.593 -13260.276 -13260.276 332.13225 332.13225 67533.321 67533.321 -61.843878 -61.843878 95000 -13080.539 -13080.539 -13256.859 -13256.859 341.10293 341.10293 67521.927 67521.927 336.62439 336.62439 Loop time of 80.1919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.276 hours/ns, 12.470 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.97 | 79.97 | 79.97 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037846 | 0.037846 | 0.037846 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1652 | 0.1652 | 0.1652 | 0.0 | 0.21 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323098.0 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.774500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824629205665, Press = -0.468257400024659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13080.539 -13080.539 -13256.859 -13256.859 341.10293 341.10293 67521.927 67521.927 336.62439 336.62439 96000 -13088.229 -13088.229 -13257.685 -13257.685 327.82486 327.82486 67615.837 67615.837 -848.60856 -848.60856 Loop time of 80.182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.273 hours/ns, 12.472 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.957 | 79.957 | 79.957 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03782 | 0.03782 | 0.03782 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.16821 | 0.16821 | 0.16821 | 0.0 | 0.21 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323002.0 ave 323002 max 323002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323002 Ave neighs/atom = 80.750500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838856283083, Press = 0.282887656064925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13088.229 -13088.229 -13257.685 -13257.685 327.82486 327.82486 67615.837 67615.837 -848.60856 -848.60856 97000 -13086.967 -13086.967 -13260.27 -13260.27 335.26667 335.26667 67452.866 67452.866 805.21679 805.21679 Loop time of 80.0636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.240 hours/ns, 12.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.845 | 79.845 | 79.845 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037966 | 0.037966 | 0.037966 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.20 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322846.0 ave 322846 max 322846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322846 Ave neighs/atom = 80.711500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84838094087, Press = -0.153096066262561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13086.967 -13086.967 -13260.27 -13260.27 335.26667 335.26667 67452.866 67452.866 805.21679 805.21679 98000 -13080.94 -13080.94 -13258.824 -13258.824 344.12974 344.12974 67619.446 67619.446 -839.88969 -839.88969 Loop time of 79.4829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.079 hours/ns, 12.581 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.264 | 79.264 | 79.264 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037677 | 0.037677 | 0.037677 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.20 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323162.0 ave 323162 max 323162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323162 Ave neighs/atom = 80.790500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862334291439, Press = -0.0784752959260474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13080.94 -13080.94 -13258.824 -13258.824 344.12974 344.12974 67619.446 67619.446 -839.88969 -839.88969 99000 -13089.128 -13089.128 -13261.606 -13261.606 333.67155 333.67155 67511.332 67511.332 104.2448 104.2448 Loop time of 79.6222 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.117 hours/ns, 12.559 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.404 | 79.404 | 79.404 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037538 | 0.037538 | 0.037538 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.20 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322700.0 ave 322700 max 322700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322700 Ave neighs/atom = 80.675000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87812587975, Press = -0.0123825496086833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13089.128 -13089.128 -13261.606 -13261.606 333.67155 333.67155 67511.332 67511.332 104.2448 104.2448 100000 -13082.395 -13082.395 -13254.736 -13254.736 333.4042 333.4042 67557.336 67557.336 82.268653 82.268653 Loop time of 80.0746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.243 hours/ns, 12.488 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.855 | 79.855 | 79.855 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037722 | 0.037722 | 0.037722 | 0.0 | 0.05 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.20 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323082.0 ave 323082 max 323082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323082 Ave neighs/atom = 80.770500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902033835893, Press = -0.0598787377982981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13082.395 -13082.395 -13254.736 -13254.736 333.4042 333.4042 67557.336 67557.336 82.268653 82.268653 101000 -13088.154 -13088.154 -13261.2 -13261.2 334.7689 334.7689 67515.621 67515.621 90.492634 90.492634 Loop time of 79.8584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.183 hours/ns, 12.522 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.641 | 79.641 | 79.641 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037511 | 0.037511 | 0.037511 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.20 Other | | 0.01904 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322878.0 ave 322878 max 322878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322878 Ave neighs/atom = 80.719500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907009970775, Press = -0.158478745977201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13088.154 -13088.154 -13261.2 -13261.2 334.7689 334.7689 67515.621 67515.621 90.492634 90.492634 102000 -13092.528 -13092.528 -13262.505 -13262.505 328.83249 328.83249 67537.529 67537.529 -266.10377 -266.10377 Loop time of 80.2248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.285 hours/ns, 12.465 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.005 | 80.005 | 80.005 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038008 | 0.038008 | 0.038008 | 0.0 | 0.05 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.16277 | 0.16277 | 0.16277 | 0.0 | 0.20 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323064.0 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91120884346, Press = 0.0798124115913265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13092.528 -13092.528 -13262.505 -13262.505 328.83249 328.83249 67537.529 67537.529 -266.10377 -266.10377 103000 -13086.518 -13086.518 -13260.196 -13260.196 335.99186 335.99186 67500.445 67500.445 342.67967 342.67967 Loop time of 80.0401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.233 hours/ns, 12.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.82 | 79.82 | 79.82 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037678 | 0.037678 | 0.037678 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.20 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322890.0 ave 322890 max 322890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322890 Ave neighs/atom = 80.722500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905746684253, Press = -0.313700915480583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13086.518 -13086.518 -13260.196 -13260.196 335.99186 335.99186 67500.445 67500.445 342.67967 342.67967 104000 -13091.089 -13091.089 -13261.224 -13261.224 329.13748 329.13748 67583.491 67583.491 -691.71041 -691.71041 Loop time of 79.8322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.176 hours/ns, 12.526 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.612 | 79.612 | 79.612 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037839 | 0.037839 | 0.037839 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16273 | 0.16273 | 0.16273 | 0.0 | 0.20 Other | | 0.01934 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323004.0 ave 323004 max 323004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323004 Ave neighs/atom = 80.751000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885817058441, Press = 0.166262618430014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13091.089 -13091.089 -13261.224 -13261.224 329.13748 329.13748 67583.491 67583.491 -691.71041 -691.71041 105000 -13089.674 -13089.674 -13263.031 -13263.031 335.37025 335.37025 67404.632 67404.632 1273.2812 1273.2812 Loop time of 79.2202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.006 hours/ns, 12.623 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.002 | 79.002 | 79.002 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037746 | 0.037746 | 0.037746 | 0.0 | 0.05 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.20 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322788.0 ave 322788 max 322788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322788 Ave neighs/atom = 80.697000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896576604612, Press = -0.127848709471131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13089.674 -13089.674 -13263.031 -13263.031 335.37025 335.37025 67404.632 67404.632 1273.2812 1273.2812 106000 -13083.931 -13083.931 -13256.967 -13256.967 334.75012 334.75012 67705.507 67705.507 -1738.4863 -1738.4863 Loop time of 80.3812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.328 hours/ns, 12.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.161 | 80.161 | 80.161 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038107 | 0.038107 | 0.038107 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.16241 | 0.16241 | 0.16241 | 0.0 | 0.20 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323334.0 ave 323334 max 323334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323334 Ave neighs/atom = 80.833500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898458937026, Press = -0.256548773378788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13083.931 -13083.931 -13256.967 -13256.967 334.75012 334.75012 67705.507 67705.507 -1738.4863 -1738.4863 107000 -13088.337 -13088.337 -13259.326 -13259.326 330.78936 330.78936 67482.216 67482.216 535.76641 535.76641 Loop time of 79.9365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.205 hours/ns, 12.510 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.717 | 79.717 | 79.717 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037683 | 0.037683 | 0.037683 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.20 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322578.0 ave 322578 max 322578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322578 Ave neighs/atom = 80.644500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889220086697, Press = 0.0684005306268548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13088.337 -13088.337 -13259.326 -13259.326 330.78936 330.78936 67482.216 67482.216 535.76641 535.76641 108000 -13087.647 -13087.647 -13260.264 -13260.264 333.93913 333.93913 67553.361 67553.361 -274.43224 -274.43224 Loop time of 80.2876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.302 hours/ns, 12.455 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.067 | 80.067 | 80.067 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037985 | 0.037985 | 0.037985 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.20 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323090.0 ave 323090 max 323090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323090 Ave neighs/atom = 80.772500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88383915643, Press = -0.224272384311778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13087.647 -13087.647 -13260.264 -13260.264 333.93913 333.93913 67553.361 67553.361 -274.43224 -274.43224 109000 -13086.708 -13086.708 -13258.693 -13258.693 332.71672 332.71672 67548.877 67548.877 -104.25434 -104.25434 Loop time of 80.1959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.277 hours/ns, 12.469 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.976 | 79.976 | 79.976 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037921 | 0.037921 | 0.037921 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.20 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322876.0 ave 322876 max 322876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322876 Ave neighs/atom = 80.719000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862964446428, Press = 0.313785803884213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13086.708 -13086.708 -13258.693 -13258.693 332.71672 332.71672 67548.877 67548.877 -104.25434 -104.25434 110000 -13089.749 -13089.749 -13261.55 -13261.55 332.36058 332.36058 67448.74 67448.74 776.11541 776.11541 Loop time of 80.4029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.334 hours/ns, 12.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.183 | 80.183 | 80.183 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038094 | 0.038094 | 0.038094 | 0.0 | 0.05 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16281 | 0.16281 | 0.16281 | 0.0 | 0.20 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322892.0 ave 322892 max 322892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322892 Ave neighs/atom = 80.723000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.866726284235, Press = -0.405212620792402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13089.749 -13089.749 -13261.55 -13261.55 332.36058 332.36058 67448.74 67448.74 776.11541 776.11541 111000 -13083.489 -13083.489 -13256.763 -13256.763 335.21123 335.21123 67700.114 67700.114 -1751.5975 -1751.5975 Loop time of 79.6574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.127 hours/ns, 12.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.438 | 79.438 | 79.438 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037796 | 0.037796 | 0.037796 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.16193 | 0.16193 | 0.16193 | 0.0 | 0.20 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323222.0 ave 323222 max 323222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323222 Ave neighs/atom = 80.805500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885871106251, Press = 0.261847957562514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13083.489 -13083.489 -13256.763 -13256.763 335.21123 335.21123 67700.114 67700.114 -1751.5975 -1751.5975 112000 -13087.764 -13087.764 -13258.775 -13258.775 330.833 330.833 67442.582 67442.582 1009.2771 1009.2771 Loop time of 80.184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.273 hours/ns, 12.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.964 | 79.964 | 79.964 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037958 | 0.037958 | 0.037958 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.163 | 0.163 | 0.163 | 0.0 | 0.20 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322484.0 ave 322484 max 322484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322484 Ave neighs/atom = 80.621000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885123451566, Press = -0.0770993136232618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13087.764 -13087.764 -13258.775 -13258.775 330.833 330.833 67442.582 67442.582 1009.2771 1009.2771 113000 -13084.485 -13084.485 -13260.362 -13260.362 340.24704 340.24704 67570.558 67570.558 -403.24382 -403.24382 Loop time of 80.7218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.423 hours/ns, 12.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.5 | 80.5 | 80.5 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038203 | 0.038203 | 0.038203 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.20 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323328.0 ave 323328 max 323328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323328 Ave neighs/atom = 80.832000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886510642657, Press = -0.119476520390931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13084.485 -13084.485 -13260.362 -13260.362 340.24704 340.24704 67570.558 67570.558 -403.24382 -403.24382 114000 -13084.789 -13084.789 -13255.877 -13255.877 330.9808 330.9808 67515.207 67515.207 428.03303 428.03303 Loop time of 80.178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.272 hours/ns, 12.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.957 | 79.957 | 79.957 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038101 | 0.038101 | 0.038101 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.20 Other | | 0.01947 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322824.0 ave 322824 max 322824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322824 Ave neighs/atom = 80.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88592955983, Press = -0.0117333357738118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13084.789 -13084.789 -13255.877 -13255.877 330.9808 330.9808 67515.207 67515.207 428.03303 428.03303 115000 -13088.332 -13088.332 -13257.95 -13257.95 328.13835 328.13835 67570.25 67570.25 -421.6277 -421.6277 Loop time of 80.6248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.396 hours/ns, 12.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.405 | 80.405 | 80.405 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037693 | 0.037693 | 0.037693 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.20 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323066.0 ave 323066 max 323066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323066 Ave neighs/atom = 80.766500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.900667256351, Press = -0.154987768987335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13088.332 -13088.332 -13257.95 -13257.95 328.13835 328.13835 67570.25 67570.25 -421.6277 -421.6277 116000 -13086.762 -13086.762 -13257.179 -13257.179 329.68407 329.68407 67483.671 67483.671 680.87038 680.87038 Loop time of 80.4772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.355 hours/ns, 12.426 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.257 | 80.257 | 80.257 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.20 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322976.0 ave 322976 max 322976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322976 Ave neighs/atom = 80.744000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904190096314, Press = 0.273386103982859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13086.762 -13086.762 -13257.179 -13257.179 329.68407 329.68407 67483.671 67483.671 680.87038 680.87038 117000 -13085.346 -13085.346 -13257.666 -13257.666 333.36461 333.36461 67556.94 67556.94 -124.47161 -124.47161 Loop time of 79.8102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.169 hours/ns, 12.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.591 | 79.591 | 79.591 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037676 | 0.037676 | 0.037676 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.20 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323208.0 ave 323208 max 323208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323208 Ave neighs/atom = 80.802000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901190107106, Press = -0.400135643205452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13085.346 -13085.346 -13257.666 -13257.666 333.36461 333.36461 67556.94 67556.94 -124.47161 -124.47161 118000 -13083.304 -13083.304 -13257.237 -13257.237 336.48532 336.48532 67556.355 67556.355 -120.34075 -120.34075 Loop time of 80.504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.362 hours/ns, 12.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.283 | 80.283 | 80.283 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16357 | 0.16357 | 0.16357 | 0.0 | 0.20 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322932.0 ave 322932 max 322932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322932 Ave neighs/atom = 80.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89805402353, Press = 0.277292473379418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13083.304 -13083.304 -13257.237 -13257.237 336.48532 336.48532 67556.355 67556.355 -120.34075 -120.34075 119000 -13087.066 -13087.066 -13261.173 -13261.173 336.8213 336.8213 67481.406 67481.406 443.27964 443.27964 Loop time of 79.864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.184 hours/ns, 12.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.645 | 79.645 | 79.645 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038005 | 0.038005 | 0.038005 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.20 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322832.0 ave 322832 max 322832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322832 Ave neighs/atom = 80.708000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919233017186, Press = -0.344434128281757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13087.066 -13087.066 -13261.173 -13261.173 336.8213 336.8213 67481.406 67481.406 443.27964 443.27964 120000 -13082.43 -13082.43 -13255.394 -13255.394 334.60981 334.60981 67616.526 67616.526 -663.25124 -663.25124 Loop time of 80.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.304 hours/ns, 12.454 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.077 | 80.077 | 80.077 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037774 | 0.037774 | 0.037774 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.20 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323122.0 ave 323122 max 323122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323122 Ave neighs/atom = 80.780500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928009706409, Press = 0.114773175517084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13082.43 -13082.43 -13255.394 -13255.394 334.60981 334.60981 67616.526 67616.526 -663.25124 -663.25124 121000 -13087.547 -13087.547 -13260.075 -13260.075 333.76667 333.76667 67470.284 67470.284 597.24834 597.24834 Loop time of 80.3038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.307 hours/ns, 12.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.083 | 80.083 | 80.083 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037816 | 0.037816 | 0.037816 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.20 Other | | 0.01945 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322820.0 ave 322820 max 322820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322820 Ave neighs/atom = 80.705000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939610445672, Press = -0.074421047376185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13087.547 -13087.547 -13260.075 -13260.075 333.76667 333.76667 67470.284 67470.284 597.24834 597.24834 122000 -13087.077 -13087.077 -13259.616 -13259.616 333.78836 333.78836 67571.884 67571.884 -468.93871 -468.93871 Loop time of 80.0193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.228 hours/ns, 12.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.801 | 79.801 | 79.801 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037568 | 0.037568 | 0.037568 | 0.0 | 0.05 Output | 7.48e-05 | 7.48e-05 | 7.48e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.20 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323098.0 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.774500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941501643682, Press = -0.0294288319239469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13087.077 -13087.077 -13259.616 -13259.616 333.78836 333.78836 67571.884 67571.884 -468.93871 -468.93871 123000 -13090.035 -13090.035 -13261.087 -13261.087 330.91179 330.91179 67491.986 67491.986 302.45507 302.45507 Loop time of 79.9185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.200 hours/ns, 12.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.698 | 79.698 | 79.698 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038194 | 0.038194 | 0.038194 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16319 | 0.16319 | 0.16319 | 0.0 | 0.20 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322724.0 ave 322724 max 322724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322724 Ave neighs/atom = 80.681000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925520610871, Press = -0.0317507668140416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13090.035 -13090.035 -13261.087 -13261.087 330.91179 330.91179 67491.986 67491.986 302.45507 302.45507 124000 -13087.377 -13087.377 -13260.927 -13260.927 335.74272 335.74272 67585.742 67585.742 -690.46876 -690.46876 Loop time of 79.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.218 hours/ns, 12.502 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.766 | 79.766 | 79.766 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037846 | 0.037846 | 0.037846 | 0.0 | 0.05 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.20 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322956.0 ave 322956 max 322956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322956 Ave neighs/atom = 80.739000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924553300989, Press = -0.0353479234510963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13087.377 -13087.377 -13260.927 -13260.927 335.74272 335.74272 67585.742 67585.742 -690.46876 -690.46876 125000 -13092.152 -13092.152 -13262.728 -13262.728 329.98986 329.98986 67384.906 67384.906 1403.8311 1403.8311 Loop time of 80.1484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.263 hours/ns, 12.477 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.928 | 79.928 | 79.928 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038057 | 0.038057 | 0.038057 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.20 Other | | 0.0194 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322716.0 ave 322716 max 322716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322716 Ave neighs/atom = 80.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906276625494, Press = 0.0254602446742389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13092.152 -13092.152 -13262.728 -13262.728 329.98986 329.98986 67384.906 67384.906 1403.8311 1403.8311 126000 -13085.625 -13085.625 -13257.4 -13257.4 332.31217 332.31217 67656.143 67656.143 -1226.3347 -1226.3347 Loop time of 79.6024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.112 hours/ns, 12.562 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.383 | 79.383 | 79.383 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 0.05 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.20 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323406.0 ave 323406 max 323406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323406 Ave neighs/atom = 80.851500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904518650003, Press = -0.220294024490687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13085.625 -13085.625 -13257.4 -13257.4 332.31217 332.31217 67656.143 67656.143 -1226.3347 -1226.3347 127000 -13091.553 -13091.553 -13261.23 -13261.23 328.25112 328.25112 67456.789 67456.789 677.06259 677.06259 Loop time of 78.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.840 hours/ns, 12.719 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.404 | 78.404 | 78.404 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037448 | 0.037448 | 0.037448 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 0.0 | 0.21 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322646.0 ave 322646 max 322646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322646 Ave neighs/atom = 80.661500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889994971078, Press = 0.0380619316870753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13091.553 -13091.553 -13261.23 -13261.23 328.25112 328.25112 67456.789 67456.789 677.06259 677.06259 128000 -13085.733 -13085.733 -13259.786 -13259.786 336.71789 336.71789 67557.946 67557.946 -291.31873 -291.31873 Loop time of 93.0151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.838 hours/ns, 10.751 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.773 | 92.773 | 92.773 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038421 | 0.038421 | 0.038421 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18439 | 0.18439 | 0.18439 | 0.0 | 0.20 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323192.0 ave 323192 max 323192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323192 Ave neighs/atom = 80.798000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874771857678, Press = -0.21658925328878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13085.733 -13085.733 -13259.786 -13259.786 336.71789 336.71789 67557.946 67557.946 -291.31873 -291.31873 129000 -13091.241 -13091.241 -13259.068 -13259.068 324.67281 324.67281 67490.612 67490.612 440.441 440.441 Loop time of 111.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.100 hours/ns, 8.932 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.7 | 111.7 | 111.7 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049942 | 0.049942 | 0.049942 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.19003 | 0.19003 | 0.19003 | 0.0 | 0.17 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322992.0 ave 322992 max 322992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322992 Ave neighs/atom = 80.748000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.870330841183, Press = 0.117761766019924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13091.241 -13091.241 -13259.068 -13259.068 324.67281 324.67281 67490.612 67490.612 440.441 440.441 130000 -13077.872 -13077.872 -13255.819 -13255.819 344.25113 344.25113 67571.357 67571.357 -137.34721 -137.34721 Loop time of 107.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.791 hours/ns, 9.324 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107 | 107 | 107 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04013 | 0.04013 | 0.04013 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18768 | 0.18768 | 0.18768 | 0.0 | 0.17 Other | | 0.0198 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323142.0 ave 323142 max 323142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323142 Ave neighs/atom = 80.785500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881608222723, Press = -0.0724407145065365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13077.872 -13077.872 -13255.819 -13255.819 344.25113 344.25113 67571.357 67571.357 -137.34721 -137.34721 131000 -13088.908 -13088.908 -13261.277 -13261.277 333.46029 333.46029 67543.518 67543.518 -245.42283 -245.42283 Loop time of 106.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.694 hours/ns, 9.355 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.63 | 106.63 | 106.63 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03915 | 0.03915 | 0.03915 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20805 | 0.20805 | 0.20805 | 0.0 | 0.19 Other | | 0.0199 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322928.0 ave 322928 max 322928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322928 Ave neighs/atom = 80.732000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895925430816, Press = -0.0846716866845987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13088.908 -13088.908 -13261.277 -13261.277 333.46029 333.46029 67543.518 67543.518 -245.42283 -245.42283 132000 -13086.701 -13086.701 -13259.306 -13259.306 333.91572 333.91572 67526.292 67526.292 81.749952 81.749952 Loop time of 106.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.563 hours/ns, 9.396 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.15 | 106.15 | 106.15 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039008 | 0.039008 | 0.039008 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.22053 | 0.22053 | 0.22053 | 0.0 | 0.21 Other | | 0.01983 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322982.0 ave 322982 max 322982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322982 Ave neighs/atom = 80.745500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90284075498, Press = -0.026099094032739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13086.701 -13086.701 -13259.306 -13259.306 333.91572 333.91572 67526.292 67526.292 81.749952 81.749952 133000 -13082.461 -13082.461 -13254.502 -13254.502 332.82409 332.82409 67535.466 67535.466 282.70244 282.70244 Loop time of 104.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.944 hours/ns, 9.597 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.95 | 103.95 | 103.95 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039027 | 0.039027 | 0.039027 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16859 | 0.16859 | 0.16859 | 0.0 | 0.16 Other | | 0.03993 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323090.0 ave 323090 max 323090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323090 Ave neighs/atom = 80.772500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90523631895, Press = -0.157085375578659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13082.461 -13082.461 -13254.502 -13254.502 332.82409 332.82409 67535.466 67535.466 282.70244 282.70244 134000 -13089.456 -13089.456 -13260.675 -13260.675 331.2357 331.2357 67584.419 67584.419 -654.37774 -654.37774 Loop time of 104.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.165 hours/ns, 9.524 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.7 | 104.7 | 104.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059105 | 0.059105 | 0.059105 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.21237 | 0.21237 | 0.21237 | 0.0 | 0.20 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322944.0 ave 322944 max 322944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322944 Ave neighs/atom = 80.736000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906113474452, Press = -0.012274727796659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13089.456 -13089.456 -13260.675 -13260.675 331.2357 331.2357 67584.419 67584.419 -654.37774 -654.37774 135000 -13086.275 -13086.275 -13262.322 -13262.322 340.57487 340.57487 67412.14 67412.14 1192.7846 1192.7846 Loop time of 109.341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.373 hours/ns, 9.146 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.07 | 109.07 | 109.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062235 | 0.062235 | 0.062235 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18767 | 0.18767 | 0.18767 | 0.0 | 0.17 Other | | 0.01972 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322840.0 ave 322840 max 322840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322840 Ave neighs/atom = 80.710000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.9105853045, Press = -0.0717263332851334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13086.275 -13086.275 -13262.322 -13262.322 340.57487 340.57487 67412.14 67412.14 1192.7846 1192.7846 136000 -13085.478 -13085.478 -13259.492 -13259.492 336.64196 336.64196 67640.501 67640.501 -1185.3782 -1185.3782 Loop time of 107.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.733 hours/ns, 9.342 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.79 | 106.79 | 106.79 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039448 | 0.039448 | 0.039448 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18791 | 0.18791 | 0.18791 | 0.0 | 0.18 Other | | 0.01957 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323202.0 ave 323202 max 323202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323202 Ave neighs/atom = 80.800500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909502340554, Press = -0.288959000891615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13085.478 -13085.478 -13259.492 -13259.492 336.64196 336.64196 67640.501 67640.501 -1185.3782 -1185.3782 137000 -13086.802 -13086.802 -13259.738 -13259.738 334.55679 334.55679 67505.37 67505.37 277.577 277.577 Loop time of 111.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.860 hours/ns, 9.001 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.85 | 110.85 | 110.85 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03888 | 0.03888 | 0.03888 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.19049 | 0.19049 | 0.19049 | 0.0 | 0.17 Other | | 0.02064 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322598.0 ave 322598 max 322598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322598 Ave neighs/atom = 80.649500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929703792492, Press = 0.0124527430959393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13086.802 -13086.802 -13259.738 -13259.738 334.55679 334.55679 67505.37 67505.37 277.577 277.577 138000 -13083.543 -13083.543 -13258.129 -13258.129 337.75028 337.75028 67545.214 67545.214 26.262104 26.262104 Loop time of 104.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.998 hours/ns, 9.579 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.1 | 104.1 | 104.1 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039197 | 0.039197 | 0.039197 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.22866 | 0.22866 | 0.22866 | 0.0 | 0.22 Other | | 0.02058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323116.0 ave 323116 max 323116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323116 Ave neighs/atom = 80.779000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924922372267, Press = -0.15604315921867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13083.543 -13083.543 -13258.129 -13258.129 337.75028 337.75028 67545.214 67545.214 26.262104 26.262104 139000 -13092.457 -13092.457 -13261.251 -13261.251 326.54279 326.54279 67547.885 67547.885 -382.05356 -382.05356 Loop time of 97.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.198 hours/ns, 10.213 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.685 | 97.685 | 97.685 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039249 | 0.039249 | 0.039249 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16841 | 0.16841 | 0.16841 | 0.0 | 0.17 Other | | 0.02069 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919162974591, Press = 0.0210049255572888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13092.457 -13092.457 -13261.251 -13261.251 326.54279 326.54279 67547.885 67547.885 -382.05356 -382.05356 140000 -13087.877 -13087.877 -13261.638 -13261.638 336.15314 336.15314 67472.744 67472.744 557.18951 557.18951 Loop time of 95.2737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.465 hours/ns, 10.496 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.047 | 95.047 | 95.047 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 0.18 Other | | 0.01971 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322988.0 ave 322988 max 322988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322988 Ave neighs/atom = 80.747000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915064468072, Press = -0.135474391829985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13087.877 -13087.877 -13261.638 -13261.638 336.15314 336.15314 67472.744 67472.744 557.18951 557.18951 141000 -13086.663 -13086.663 -13258.817 -13258.817 333.0448 333.0448 67615.96 67615.96 -836.07353 -836.07353 Loop time of 90.1541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.043 hours/ns, 11.092 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.919 | 89.919 | 89.919 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039115 | 0.039115 | 0.039115 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1764 | 0.1764 | 0.1764 | 0.0 | 0.20 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323094.0 ave 323094 max 323094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323094 Ave neighs/atom = 80.773500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912430286262, Press = -0.0647073226235871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13086.663 -13086.663 -13258.817 -13258.817 333.0448 333.0448 67615.96 67615.96 -836.07353 -836.07353 142000 -13091.404 -13091.404 -13262.891 -13262.891 331.75416 331.75416 67438.796 67438.796 804.1855 804.1855 Loop time of 88.9496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.708 hours/ns, 11.242 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.679 | 88.679 | 88.679 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042874 | 0.042874 | 0.042874 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.20787 | 0.20787 | 0.20787 | 0.0 | 0.23 Other | | 0.02 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322768.0 ave 322768 max 322768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322768 Ave neighs/atom = 80.692000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905651669059, Press = -0.00336451057390444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13091.404 -13091.404 -13262.891 -13262.891 331.75416 331.75416 67438.796 67438.796 804.1855 804.1855 143000 -13086.593 -13086.593 -13260.926 -13260.926 337.25903 337.25903 67633.183 67633.183 -1237.5136 -1237.5136 Loop time of 89.2145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.782 hours/ns, 11.209 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.987 | 88.987 | 88.987 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039517 | 0.039517 | 0.039517 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.19 Other | | 0.01981 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323136.0 ave 323136 max 323136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323136 Ave neighs/atom = 80.784000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889788783608, Press = -0.379886663367537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13086.593 -13086.593 -13260.926 -13260.926 337.25903 337.25903 67633.183 67633.183 -1237.5136 -1237.5136 144000 -13081.468 -13081.468 -13258.669 -13258.669 342.80744 342.80744 67451.944 67451.944 989.84421 989.84421 Loop time of 90.3312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.092 hours/ns, 11.070 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.088 | 90.088 | 90.088 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18379 | 0.18379 | 0.18379 | 0.0 | 0.20 Other | | 0.01995 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322674.0 ave 322674 max 322674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322674 Ave neighs/atom = 80.668500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89809051371, Press = 0.573060142363436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13081.468 -13081.468 -13258.669 -13258.669 342.80744 342.80744 67451.944 67451.944 989.84421 989.84421 145000 -13089.973 -13089.973 -13259.133 -13259.133 327.25166 327.25166 67511.85 67511.85 194.89219 194.89219 Loop time of 90.8184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.227 hours/ns, 11.011 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.592 | 90.592 | 90.592 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039268 | 0.039268 | 0.039268 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.16728 | 0.16728 | 0.16728 | 0.0 | 0.18 Other | | 0.0197 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323306.0 ave 323306 max 323306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323306 Ave neighs/atom = 80.826500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909664040002, Press = -0.229604918795847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13089.973 -13089.973 -13259.133 -13259.133 327.25166 327.25166 67511.85 67511.85 194.89219 194.89219 146000 -13084.686 -13084.686 -13256.184 -13256.184 331.77585 331.77585 67583.989 67583.989 -390.50524 -390.50524 Loop time of 88.8992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.694 hours/ns, 11.249 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.669 | 88.669 | 88.669 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039764 | 0.039764 | 0.039764 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.19 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323168.0 ave 323168 max 323168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323168 Ave neighs/atom = 80.792000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919296631373, Press = 0.10368403293719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13084.686 -13084.686 -13256.184 -13256.184 331.77585 331.77585 67583.989 67583.989 -390.50524 -390.50524 147000 -13086.534 -13086.534 -13259.359 -13259.359 334.3413 334.3413 67462.32 67462.32 792.74941 792.74941 Loop time of 89.7683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.936 hours/ns, 11.140 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.542 | 89.542 | 89.542 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039156 | 0.039156 | 0.039156 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.19 Other | | 0.01975 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323068.0 ave 323068 max 323068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323068 Ave neighs/atom = 80.767000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.93180203585, Press = -0.151334596195352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13086.534 -13086.534 -13259.359 -13259.359 334.3413 334.3413 67462.32 67462.32 792.74941 792.74941 148000 -13089.894 -13089.894 -13261.248 -13261.248 331.4962 331.4962 67614.732 67614.732 -1117.2163 -1117.2163 Loop time of 84.6206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.506 hours/ns, 11.817 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.395 | 84.395 | 84.395 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039044 | 0.039044 | 0.039044 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.20 Other | | 0.01965 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323224.0 ave 323224 max 323224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323224 Ave neighs/atom = 80.806000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925141956714, Press = -0.0740123241505341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13089.894 -13089.894 -13261.248 -13261.248 331.4962 331.4962 67614.732 67614.732 -1117.2163 -1117.2163 149000 -13086.549 -13086.549 -13260.726 -13260.726 336.95684 336.95684 67413.926 67413.926 1241.102 1241.102 Loop time of 83.5879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.219 hours/ns, 11.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.363 | 83.363 | 83.363 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038876 | 0.038876 | 0.038876 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.20 Other | | 0.01978 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322626.0 ave 322626 max 322626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322626 Ave neighs/atom = 80.656500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.926230970218, Press = 0.0955873329256095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13086.549 -13086.549 -13260.726 -13260.726 336.95684 336.95684 67413.926 67413.926 1241.102 1241.102 150000 -13088.432 -13088.432 -13257.861 -13257.861 327.77245 327.77245 67649.905 67649.905 -1250.9542 -1250.9542 Loop time of 83.955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.321 hours/ns, 11.911 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.717 | 83.717 | 83.717 | 0.0 | 99.72 Neigh | 0.010959 | 0.010959 | 0.010959 | 0.0 | 0.01 Comm | 0.039272 | 0.039272 | 0.039272 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16835 | 0.16835 | 0.16835 | 0.0 | 0.20 Other | | 0.01952 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322492.0 ave 322492 max 322492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322492 Ave neighs/atom = 80.623000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929759239336, Press = -0.309807599453695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13088.432 -13088.432 -13257.861 -13257.861 327.77245 327.77245 67649.905 67649.905 -1250.9542 -1250.9542 151000 -13085.379 -13085.379 -13261.486 -13261.486 340.69107 340.69107 67508.698 67508.698 127.9322 127.9322 Loop time of 83.0538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.070 hours/ns, 12.040 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.81 | 82.81 | 82.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038337 | 0.038337 | 0.038337 | 0.0 | 0.05 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.18534 | 0.18534 | 0.18534 | 0.0 | 0.22 Other | | 0.0196 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322540.0 ave 322540 max 322540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322540 Ave neighs/atom = 80.635000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942095102073, Press = 0.139983672399308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13085.379 -13085.379 -13261.486 -13261.486 340.69107 340.69107 67508.698 67508.698 127.9322 127.9322 152000 -13088.478 -13088.478 -13263.596 -13263.596 338.77813 338.77813 67517.98 67517.98 -112.41042 -112.41042 Loop time of 83.2542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.126 hours/ns, 12.011 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.03 | 83.03 | 83.03 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038626 | 0.038626 | 0.038626 | 0.0 | 0.05 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.16625 | 0.16625 | 0.16625 | 0.0 | 0.20 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323022.0 ave 323022 max 323022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323022 Ave neighs/atom = 80.755500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.95580698303, Press = -0.210632565111205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13088.478 -13088.478 -13263.596 -13263.596 338.77813 338.77813 67517.98 67517.98 -112.41042 -112.41042 153000 -13083.962 -13083.962 -13256.938 -13256.938 334.63274 334.63274 67591.245 67591.245 -420.13563 -420.13563 Loop time of 83.0381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.066 hours/ns, 12.043 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.813 | 82.813 | 82.813 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038734 | 0.038734 | 0.038734 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16623 | 0.16623 | 0.16623 | 0.0 | 0.20 Other | | 0.01989 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322802.0 ave 322802 max 322802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322802 Ave neighs/atom = 80.700500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 67532.3677052277 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0