# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5213917642831802*${_u_distance} variable latticeconst_converted equal 3.5213917642831802*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139176428318 Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000464916 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_078420412697_000-files/b'library.Ni_asadi.meam' Ni ./SM_078420412697_000-files/b'Ni_asadi.meam' Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9620060214 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9620060214/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9620060214/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9620060214/(1*1*${_u_distance}) variable V0_metal equal 43665.9620060214/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9620060214*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9620060214 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.962 43665.962 3453.7659 3453.7659 1000 -17508.971 -17508.971 -17649.434 -17649.434 271.73443 271.73443 44083.462 44083.462 -1169.063 -1169.063 Loop time of 148.532 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.259 hours/ns, 6.733 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.97 | 147.97 | 147.97 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.11 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2789 | 0.2789 | 0.2789 | 0.0 | 0.19 Other | | 0.1203 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.971 -17508.971 -17649.434 -17649.434 271.73443 271.73443 44083.462 44083.462 -1169.063 -1169.063 2000 -17516.528 -17516.528 -17662.124 -17662.124 281.66505 281.66505 44038.279 44038.279 -153.17184 -153.17184 Loop time of 149.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.403 hours/ns, 6.709 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.49 | 148.49 | 148.49 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1563 | 0.1563 | 0.1563 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.37779 | 0.37779 | 0.37779 | 0.0 | 0.25 Other | | 0.03006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157068 ave 157068 max 157068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314136 ave 314136 max 314136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314136 Ave neighs/atom = 78.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17516.528 -17516.528 -17662.124 -17662.124 281.66505 281.66505 44038.279 44038.279 -153.17184 -153.17184 3000 -17516.778 -17516.778 -17657.765 -17657.765 272.74969 272.74969 44026.265 44026.265 650.90516 650.90516 Loop time of 138.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.530 hours/ns, 7.209 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.27 | 138.27 | 138.27 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080063 | 0.080063 | 0.080063 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33838 | 0.33838 | 0.33838 | 0.0 | 0.24 Other | | 0.02028 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157076 ave 157076 max 157076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314152 ave 314152 max 314152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314152 Ave neighs/atom = 78.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.778 -17516.778 -17657.765 -17657.765 272.74969 272.74969 44026.265 44026.265 650.90516 650.90516 4000 -17514.183 -17514.183 -17651.621 -17651.621 265.88268 265.88268 44055.409 44055.409 -143.57786 -143.57786 Loop time of 134.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.236 hours/ns, 7.460 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.56 | 133.56 | 133.56 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.10 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.318 | 0.318 | 0.318 | 0.0 | 0.24 Other | | 0.04003 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157028 ave 157028 max 157028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314056 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17514.183 -17514.183 -17651.621 -17651.621 265.88268 265.88268 44055.409 44055.409 -143.57786 -143.57786 5000 -17518.467 -17518.467 -17658.42 -17658.42 270.74738 270.74738 44030.729 44030.729 441.09315 441.09315 Loop time of 132.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.851 hours/ns, 7.538 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.25 | 132.25 | 132.25 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040062 | 0.040062 | 0.040062 | 0.0 | 0.03 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.35755 | 0.35755 | 0.35755 | 0.0 | 0.27 Other | | 0.02002 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157102 ave 157102 max 157102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314204 ave 314204 max 314204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314204 Ave neighs/atom = 78.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.212812074659, Press = -265.065142869272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.467 -17518.467 -17658.42 -17658.42 270.74738 270.74738 44030.729 44030.729 441.09315 441.09315 6000 -17513.288 -17513.288 -17656.062 -17656.062 276.20463 276.20463 44043.175 44043.175 70.40067 70.40067 Loop time of 131.678 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.577 hours/ns, 7.594 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.22 | 131.22 | 131.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060453 | 0.060453 | 0.060453 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34178 | 0.34178 | 0.34178 | 0.0 | 0.26 Other | | 0.06028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157026 ave 157026 max 157026 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314052 ave 314052 max 314052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314052 Ave neighs/atom = 78.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.836228962583, Press = 12.0351088136385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17513.288 -17513.288 -17656.062 -17656.062 276.20463 276.20463 44043.175 44043.175 70.40067 70.40067 7000 -17517.755 -17517.755 -17657.033 -17657.033 269.44349 269.44349 44077.84 44077.84 -1536.2251 -1536.2251 Loop time of 147.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.045 hours/ns, 6.768 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.25 | 147.25 | 147.25 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35219 | 0.35219 | 0.35219 | 0.0 | 0.24 Other | | 0.01986 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157093 ave 157093 max 157093 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314186 ave 314186 max 314186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314186 Ave neighs/atom = 78.5465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.990442415733, Press = -21.1938522775946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17517.755 -17517.755 -17657.033 -17657.033 269.44349 269.44349 44077.84 44077.84 -1536.2251 -1536.2251 8000 -17515.635 -17515.635 -17656.184 -17656.184 271.90232 271.90232 43983.143 43983.143 2566.6832 2566.6832 Loop time of 169.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.509 ns/day, 47.170 hours/ns, 5.889 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.3 | 169.3 | 169.3 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37418 | 0.37418 | 0.37418 | 0.0 | 0.22 Other | | 0.04023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156984 ave 156984 max 156984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313968 ave 313968 max 313968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313968 Ave neighs/atom = 78.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.892055003865, Press = -7.11795384392714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.635 -17515.635 -17656.184 -17656.184 271.90232 271.90232 43983.143 43983.143 2566.6832 2566.6832 9000 -17521.29 -17521.29 -17659.323 -17659.323 267.0347 267.0347 44056.66 44056.66 -855.75198 -855.75198 Loop time of 164.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.526 ns/day, 45.626 hours/ns, 6.088 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.76 | 163.76 | 163.76 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34847 | 0.34847 | 0.34847 | 0.0 | 0.21 Other | | 0.01992 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157084 ave 157084 max 157084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314168 ave 314168 max 314168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314168 Ave neighs/atom = 78.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.45185288861, Press = 6.15507822557731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17521.29 -17521.29 -17659.323 -17659.323 267.0347 267.0347 44056.66 44056.66 -855.75198 -855.75198 10000 -17514.946 -17514.946 -17656.229 -17656.229 273.32104 273.32104 44048.45 44048.45 -183.94571 -183.94571 Loop time of 163.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.459 hours/ns, 6.111 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.2 | 163.2 | 163.2 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079976 | 0.079976 | 0.079976 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3325 | 0.3325 | 0.3325 | 0.0 | 0.20 Other | | 0.03999 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156952 ave 156952 max 156952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313904 ave 313904 max 313904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313904 Ave neighs/atom = 78.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.451610729626, Press = -7.46109428854675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17514.946 -17514.946 -17656.229 -17656.229 273.32104 273.32104 44048.45 44048.45 -183.94571 -183.94571 11000 -17516.833 -17516.833 -17656.533 -17656.533 270.25901 270.25901 44030.718 44030.718 558.34081 558.34081 Loop time of 165.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.523 ns/day, 45.867 hours/ns, 6.056 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.5 | 164.5 | 164.5 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43505 | 0.43505 | 0.43505 | 0.0 | 0.26 Other | | 0.08036 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157031 ave 157031 max 157031 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314062 ave 314062 max 314062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314062 Ave neighs/atom = 78.5155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.511941137232, Press = -1.03532873740408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17516.833 -17516.833 -17656.533 -17656.533 270.25901 270.25901 44030.718 44030.718 558.34081 558.34081 12000 -17512.882 -17512.882 -17652.608 -17652.608 270.3099 270.3099 44054.71 44054.71 -163.55712 -163.55712 Loop time of 163.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.463 hours/ns, 6.110 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.15 | 163.15 | 163.15 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30284 | 0.30284 | 0.30284 | 0.0 | 0.19 Other | | 0.06004 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157032 ave 157032 max 157032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314064 ave 314064 max 314064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314064 Ave neighs/atom = 78.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.6872995978, Press = -1.98126657572632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17512.882 -17512.882 -17652.608 -17652.608 270.3099 270.3099 44054.71 44054.71 -163.55712 -163.55712 13000 -17516.215 -17516.215 -17657.89 -17657.89 274.08054 274.08054 44043.543 44043.543 -55.573407 -55.573407 Loop time of 158.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.125 hours/ns, 6.295 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.3 | 158.3 | 158.3 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099912 | 0.099912 | 0.099912 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41375 | 0.41375 | 0.41375 | 0.0 | 0.26 Other | | 0.03807 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157034 ave 157034 max 157034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314068 ave 314068 max 314068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314068 Ave neighs/atom = 78.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.806110315119, Press = -5.73985511346035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17516.215 -17516.215 -17657.89 -17657.89 274.08054 274.08054 44043.543 44043.543 -55.573407 -55.573407 14000 -17512.915 -17512.915 -17655.635 -17655.635 276.10185 276.10185 44012.035 44012.035 1484.3943 1484.3943 Loop time of 151.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.572 ns/day, 41.945 hours/ns, 6.622 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.48 | 150.48 | 150.48 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06013 | 0.06013 | 0.06013 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42452 | 0.42452 | 0.42452 | 0.0 | 0.28 Other | | 0.04015 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156981 ave 156981 max 156981 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313962 ave 313962 max 313962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313962 Ave neighs/atom = 78.4905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.969387632898, Press = 1.32234737169345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17512.915 -17512.915 -17655.635 -17655.635 276.10185 276.10185 44012.035 44012.035 1484.3943 1484.3943 15000 -17516.076 -17516.076 -17654.811 -17654.811 268.39172 268.39172 44085.447 44085.447 -1632.2772 -1632.2772 Loop time of 152.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.316 hours/ns, 6.564 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.93 | 151.93 | 151.93 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070086 | 0.070086 | 0.070086 | 0.0 | 0.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31315 | 0.31315 | 0.31315 | 0.0 | 0.21 Other | | 0.02011 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157065 ave 157065 max 157065 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314130 ave 314130 max 314130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314130 Ave neighs/atom = 78.5325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.857977956449, Press = -0.258299074448492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17516.076 -17516.076 -17654.811 -17654.811 268.39172 268.39172 44085.447 44085.447 -1632.2772 -1632.2772 16000 -17519.431 -17519.431 -17660.145 -17660.145 272.22188 272.22188 44017.209 44017.209 823.03133 823.03133 Loop time of 152.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.268 hours/ns, 6.572 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.66 | 151.66 | 151.66 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34331 | 0.34331 | 0.34331 | 0.0 | 0.23 Other | | 0.06004 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156983 ave 156983 max 156983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313966 ave 313966 max 313966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313966 Ave neighs/atom = 78.4915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.827700371418, Press = -4.88495285301263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17519.431 -17519.431 -17660.145 -17660.145 272.22188 272.22188 44017.209 44017.209 823.03133 823.03133 17000 -17512.918 -17512.918 -17655.685 -17655.685 276.19204 276.19204 44030.213 44030.213 748.24935 748.24935 Loop time of 149.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.512 hours/ns, 6.691 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.95 | 148.95 | 148.95 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099844 | 0.099844 | 0.099844 | 0.0 | 0.07 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35367 | 0.35367 | 0.35367 | 0.0 | 0.24 Other | | 0.03998 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157004 ave 157004 max 157004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314008 ave 314008 max 314008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314008 Ave neighs/atom = 78.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.746465274162, Press = 1.40984853274307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17512.918 -17512.918 -17655.685 -17655.685 276.19204 276.19204 44030.213 44030.213 748.24935 748.24935 18000 -17519.702 -17519.702 -17659.645 -17659.645 270.72936 270.72936 44065.133 44065.133 -1110.6287 -1110.6287 Loop time of 153.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.561 ns/day, 42.745 hours/ns, 6.499 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.34 | 153.34 | 153.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080227 | 0.080227 | 0.080227 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38453 | 0.38453 | 0.38453 | 0.0 | 0.25 Other | | 0.08014 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157039 ave 157039 max 157039 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314078 ave 314078 max 314078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314078 Ave neighs/atom = 78.5195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.726323837744, Press = -1.85519137815127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17519.702 -17519.702 -17659.645 -17659.645 270.72936 270.72936 44065.133 44065.133 -1110.6287 -1110.6287 19000 -17514.79 -17514.79 -17656.208 -17656.208 273.58214 273.58214 44035.223 44035.223 442.68392 442.68392 Loop time of 151.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.572 ns/day, 41.948 hours/ns, 6.622 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.41 | 150.41 | 150.41 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18055 | 0.18055 | 0.18055 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38384 | 0.38384 | 0.38384 | 0.0 | 0.25 Other | | 0.04006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156901 ave 156901 max 156901 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313802 ave 313802 max 313802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313802 Ave neighs/atom = 78.4505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.652074010329, Press = -1.78043360460763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17514.79 -17514.79 -17656.208 -17656.208 273.58214 273.58214 44035.223 44035.223 442.68392 442.68392 20000 -17522.883 -17522.883 -17658.878 -17658.878 263.09158 263.09158 44034.683 44034.683 9.8212958 9.8212958 Loop time of 151.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.569 ns/day, 42.155 hours/ns, 6.589 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.19 | 151.19 | 151.19 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39398 | 0.39398 | 0.39398 | 0.0 | 0.26 Other | | 0.06024 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157050 ave 157050 max 157050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314100 ave 314100 max 314100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314100 Ave neighs/atom = 78.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.596996913031, Press = -0.378975564835673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17522.883 -17522.883 -17658.878 -17658.878 263.09158 263.09158 44034.683 44034.683 9.8212958 9.8212958 21000 -17512.891 -17512.891 -17657.679 -17657.679 280.10336 280.10336 44057.752 44057.752 -554.26247 -554.26247 Loop time of 152.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.566 ns/day, 42.390 hours/ns, 6.553 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.07 | 152.07 | 152.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14651 | 0.14651 | 0.14651 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35307 | 0.35307 | 0.35307 | 0.0 | 0.23 Other | | 0.04012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157014 ave 157014 max 157014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314028 ave 314028 max 314028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314028 Ave neighs/atom = 78.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.580518418376, Press = -2.40923120991849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17512.891 -17512.891 -17657.679 -17657.679 280.10336 280.10336 44057.752 44057.752 -554.26247 -554.26247 22000 -17519.039 -17519.039 -17660.454 -17660.454 273.57709 273.57709 43998.831 43998.831 1551.989 1551.989 Loop time of 152.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.565 ns/day, 42.445 hours/ns, 6.544 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.3 | 152.3 | 152.3 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.07 Output | 0.020093 | 0.020093 | 0.020093 | 0.0 | 0.01 Modify | 0.36503 | 0.36503 | 0.36503 | 0.0 | 0.24 Other | | 0.01991 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156985 ave 156985 max 156985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313970 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.4925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.600785643235, Press = -0.66128423505253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17519.039 -17519.039 -17660.454 -17660.454 273.57709 273.57709 43998.831 43998.831 1551.989 1551.989 23000 -17513.264 -17513.264 -17654.706 -17654.706 273.62806 273.62806 44079.19 44079.19 -1298.9909 -1298.9909 Loop time of 155.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.557 ns/day, 43.077 hours/ns, 6.448 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.5 | 154.5 | 154.5 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060781 | 0.060781 | 0.060781 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46624 | 0.46624 | 0.46624 | 0.0 | 0.30 Other | | 0.05031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157057 ave 157057 max 157057 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.5285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.688637297235, Press = 0.972803431859019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17513.264 -17513.264 -17654.706 -17654.706 273.62806 273.62806 44079.19 44079.19 -1298.9909 -1298.9909 24000 -17517.928 -17517.928 -17657.305 -17657.305 269.63563 269.63563 44043.961 44043.961 -148.86631 -148.86631 Loop time of 149.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.512 hours/ns, 6.691 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.99 | 148.99 | 148.99 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070566 | 0.070566 | 0.070566 | 0.0 | 0.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36382 | 0.36382 | 0.36382 | 0.0 | 0.24 Other | | 0.02021 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156973 ave 156973 max 156973 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313946 ave 313946 max 313946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313946 Ave neighs/atom = 78.4865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749837441415, Press = -3.88485333864921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17517.928 -17517.928 -17657.305 -17657.305 269.63563 269.63563 44043.961 44043.961 -148.86631 -148.86631 25000 -17512.883 -17512.883 -17657.18 -17657.18 279.15267 279.15267 44017.108 44017.108 1146.8377 1146.8377 Loop time of 151.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.570 ns/day, 42.081 hours/ns, 6.601 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.92 | 150.92 | 150.92 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14004 | 0.14004 | 0.14004 | 0.0 | 0.09 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41365 | 0.41365 | 0.41365 | 0.0 | 0.27 Other | | 0.01999 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157012 ave 157012 max 157012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314024 ave 314024 max 314024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314024 Ave neighs/atom = 78.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.740591001753, Press = 0.13970243091272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17512.883 -17512.883 -17657.18 -17657.18 279.15267 279.15267 44017.108 44017.108 1146.8377 1146.8377 26000 -17517.148 -17517.148 -17658.62 -17658.62 273.68658 273.68658 44058.609 44058.609 -804.06316 -804.06316 Loop time of 149.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.398 hours/ns, 6.710 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.44 | 148.44 | 148.44 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44805 | 0.44805 | 0.44805 | 0.0 | 0.30 Other | | 0.03999 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157022 ave 157022 max 157022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314044 ave 314044 max 314044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314044 Ave neighs/atom = 78.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.763567014881, Press = -0.856753851720958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17517.148 -17517.148 -17658.62 -17658.62 273.68658 273.68658 44058.609 44058.609 -804.06316 -804.06316 27000 -17518.901 -17518.901 -17657.182 -17657.182 267.51443 267.51443 44018.311 44018.311 945.60273 945.60273 Loop time of 144.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.142 hours/ns, 6.920 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.98 | 143.98 | 143.98 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37349 | 0.37349 | 0.37349 | 0.0 | 0.26 Other | | 0.04004 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156971 ave 156971 max 156971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313942 ave 313942 max 313942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313942 Ave neighs/atom = 78.4855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801766514456, Press = -1.12596236687173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17518.901 -17518.901 -17657.182 -17657.182 267.51443 267.51443 44018.311 44018.311 945.60273 945.60273 28000 -17514.699 -17514.699 -17656.946 -17656.946 275.18471 275.18471 44056.131 44056.131 -507.65399 -507.65399 Loop time of 141.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.218 hours/ns, 7.083 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.72 | 140.72 | 140.72 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080707 | 0.080707 | 0.080707 | 0.0 | 0.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36406 | 0.36406 | 0.36406 | 0.0 | 0.26 Other | | 0.02006 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157045 ave 157045 max 157045 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314090 ave 314090 max 314090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314090 Ave neighs/atom = 78.5225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.798492294783, Press = 0.233797082535101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17514.699 -17514.699 -17656.946 -17656.946 275.18471 275.18471 44056.131 44056.131 -507.65399 -507.65399 29000 -17518.229 -17518.229 -17659.16 -17659.16 272.63992 272.63992 44065.31 44065.31 -1122.6177 -1122.6177 Loop time of 138.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.400 hours/ns, 7.234 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.78 | 137.78 | 137.78 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060272 | 0.060272 | 0.060272 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.365 | 0.365 | 0.365 | 0.0 | 0.26 Other | | 0.04066 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157010 ave 157010 max 157010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314020 ave 314020 max 314020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314020 Ave neighs/atom = 78.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.723273587692, Press = -1.97183349951959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17518.229 -17518.229 -17659.16 -17659.16 272.63992 272.63992 44065.31 44065.31 -1122.6177 -1122.6177 30000 -17515.556 -17515.556 -17656.059 -17656.059 271.81267 271.81267 44009.544 44009.544 1407.4339 1407.4339 Loop time of 126.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.114 hours/ns, 7.911 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.01 | 126.01 | 126.01 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040044 | 0.040044 | 0.040044 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29598 | 0.29598 | 0.29598 | 0.0 | 0.23 Other | | 0.05988 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156996 ave 156996 max 156996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313992 ave 313992 max 313992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313992 Ave neighs/atom = 78.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.739760538323, Press = -0.773289946865683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17515.556 -17515.556 -17656.059 -17656.059 271.81267 271.81267 44009.544 44009.544 1407.4339 1407.4339 31000 -17520.184 -17520.184 -17662.469 -17662.469 275.26118 275.26118 44061.724 44061.724 -1294.8703 -1294.8703 Loop time of 126.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.680 ns/day, 35.275 hours/ns, 7.875 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.59 | 126.59 | 126.59 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080375 | 0.080375 | 0.080375 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26275 | 0.26275 | 0.26275 | 0.0 | 0.21 Other | | 0.06002 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157059 ave 157059 max 157059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314118 ave 314118 max 314118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314118 Ave neighs/atom = 78.5295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.685175906305, Press = 0.185601450808833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17520.184 -17520.184 -17662.469 -17662.469 275.26118 275.26118 44061.724 44061.724 -1294.8703 -1294.8703 32000 -17516.647 -17516.647 -17657.997 -17657.997 273.45133 273.45133 44040.413 44040.413 -2.4036712 -2.4036712 Loop time of 118.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.055 hours/ns, 8.404 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.57 | 118.57 | 118.57 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099552 | 0.099552 | 0.099552 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31247 | 0.31247 | 0.31247 | 0.0 | 0.26 Other | | 0.01991 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156969 ave 156969 max 156969 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313938 ave 313938 max 313938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313938 Ave neighs/atom = 78.4845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.684414395583, Press = -2.3840185380855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17516.647 -17516.647 -17657.997 -17657.997 273.45133 273.45133 44040.413 44040.413 -2.4036712 -2.4036712 33000 -17518.284 -17518.284 -17657.183 -17657.183 268.71124 268.71124 44006.257 44006.257 1495.4704 1495.4704 Loop time of 116.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.223 hours/ns, 8.620 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.62 | 115.62 | 115.62 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06012 | 0.06012 | 0.06012 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24239 | 0.24239 | 0.24239 | 0.0 | 0.21 Other | | 0.08007 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156979 ave 156979 max 156979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313958 ave 313958 max 313958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313958 Ave neighs/atom = 78.4895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.702875453291, Press = 0.555358651745004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17518.284 -17518.284 -17657.183 -17657.183 268.71124 268.71124 44006.257 44006.257 1495.4704 1495.4704 34000 -17519.216 -17519.216 -17660.817 -17660.817 273.93552 273.93552 44082.169 44082.169 -1968.2763 -1968.2763 Loop time of 119.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.179 hours/ns, 8.372 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.18 | 119.18 | 119.18 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039661 | 0.039661 | 0.039661 | 0.0 | 0.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.20426 | 0.20426 | 0.20426 | 0.0 | 0.17 Other | | 0.02004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157059 ave 157059 max 157059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314118 ave 314118 max 314118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314118 Ave neighs/atom = 78.5295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.725269380074, Press = -0.756230346785064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17519.216 -17519.216 -17660.817 -17660.817 273.93552 273.93552 44082.169 44082.169 -1968.2763 -1968.2763 35000 -17515.332 -17515.332 -17654.057 -17654.057 268.37358 268.37358 44025.727 44025.727 849.9732 849.9732 Loop time of 107.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.822 hours/ns, 9.315 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.01 | 107.01 | 107.01 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039896 | 0.039896 | 0.039896 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25318 | 0.25318 | 0.25318 | 0.0 | 0.24 Other | | 0.05993 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156935 ave 156935 max 156935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313870 ave 313870 max 313870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313870 Ave neighs/atom = 78.4675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.681607405335, Press = -1.37195054198863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17515.332 -17515.332 -17654.057 -17654.057 268.37358 268.37358 44025.727 44025.727 849.9732 849.9732 36000 -17520.926 -17520.926 -17659.42 -17659.42 267.92609 267.92609 44039.357 44039.357 -85.910079 -85.910079 Loop time of 100.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.937 hours/ns, 9.943 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.25 | 100.25 | 100.25 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059844 | 0.059844 | 0.059844 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2424 | 0.2424 | 0.2424 | 0.0 | 0.24 Other | | 0.02012 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157101 ave 157101 max 157101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314202 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.5505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.6591869762, Press = -0.184117144517624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17520.926 -17520.926 -17659.42 -17659.42 267.92609 267.92609 44039.357 44039.357 -85.910079 -85.910079 37000 -17516.601 -17516.601 -17658.682 -17658.682 274.86581 274.86581 44046.202 44046.202 -291.58593 -291.58593 Loop time of 99.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.520 hours/ns, 10.094 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.729 | 98.729 | 98.729 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061268 | 0.061268 | 0.061268 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26338 | 0.26338 | 0.26338 | 0.0 | 0.27 Other | | 0.02016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156971 ave 156971 max 156971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313942 ave 313942 max 313942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313942 Ave neighs/atom = 78.4855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.660672889245, Press = -1.26301939670619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17516.601 -17516.601 -17658.682 -17658.682 274.86581 274.86581 44046.202 44046.202 -291.58593 -291.58593 38000 -17510.023 -17510.023 -17652.286 -17652.286 275.2178 275.2178 44035.603 44035.603 689.39508 689.39508 Loop time of 98.5195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.367 hours/ns, 10.150 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.235 | 98.235 | 98.235 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060669 | 0.060669 | 0.060669 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20315 | 0.20315 | 0.20315 | 0.0 | 0.21 Other | | 0.02015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156966 ave 156966 max 156966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313932 ave 313932 max 313932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313932 Ave neighs/atom = 78.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.692928154162, Press = -0.523487765561333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17510.023 -17510.023 -17652.286 -17652.286 275.2178 275.2178 44035.603 44035.603 689.39508 689.39508 39000 -17516.595 -17516.595 -17655.982 -17655.982 269.65286 269.65286 44070.785 44070.785 -1128.4443 -1128.4443 Loop time of 99.0374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.510 hours/ns, 10.097 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.668 | 98.668 | 98.668 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040444 | 0.040444 | 0.040444 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.278 | 0.278 | 0.278 | 0.0 | 0.28 Other | | 0.05118 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157109 ave 157109 max 157109 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314218 ave 314218 max 314218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314218 Ave neighs/atom = 78.5545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.744660241725, Press = -0.310121319554006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17516.595 -17516.595 -17655.982 -17655.982 269.65286 269.65286 44070.785 44070.785 -1128.4443 -1128.4443 40000 -17510.528 -17510.528 -17652.654 -17652.654 274.95253 274.95253 44039.824 44039.824 451.33238 451.33238 Loop time of 101.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.192 hours/ns, 9.853 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.11 | 101.11 | 101.11 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080817 | 0.080817 | 0.080817 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28605 | 0.28605 | 0.28605 | 0.0 | 0.28 Other | | 0.02012 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157024 ave 157024 max 157024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314048 ave 314048 max 314048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314048 Ave neighs/atom = 78.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.808634444595, Press = -2.37305348038625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17510.528 -17510.528 -17652.654 -17652.654 274.95253 274.95253 44039.824 44039.824 451.33238 451.33238 41000 -17516.134 -17516.134 -17656.979 -17656.979 272.47508 272.47508 44007.295 44007.295 1370.5363 1370.5363 Loop time of 93.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.894 hours/ns, 10.727 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.938 | 92.938 | 92.938 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079949 | 0.079949 | 0.079949 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18206 | 0.18206 | 0.18206 | 0.0 | 0.20 Other | | 0.01993 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157075 ave 157075 max 157075 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314150 ave 314150 max 314150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314150 Ave neighs/atom = 78.5375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.834633953865, Press = 0.590238599163611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17516.134 -17516.134 -17656.979 -17656.979 272.47508 272.47508 44007.295 44007.295 1370.5363 1370.5363 42000 -17519.625 -17519.625 -17658.963 -17658.963 269.55944 269.55944 44075.755 44075.755 -1667.7361 -1667.7361 Loop time of 90.7954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.221 hours/ns, 11.014 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.551 | 90.551 | 90.551 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040603 | 0.040603 | 0.040603 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18323 | 0.18323 | 0.18323 | 0.0 | 0.20 Other | | 0.02037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157086 ave 157086 max 157086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314172 ave 314172 max 314172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314172 Ave neighs/atom = 78.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.839260870675, Press = -0.733352253349531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17519.625 -17519.625 -17658.963 -17658.963 269.55944 269.55944 44075.755 44075.755 -1667.7361 -1667.7361 43000 -17512.313 -17512.313 -17655.372 -17655.372 276.75887 276.75887 44031.481 44031.481 651.6066 651.6066 Loop time of 91.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.393 hours/ns, 10.939 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.029 | 91.029 | 91.029 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080823 | 0.080823 | 0.080823 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26369 | 0.26369 | 0.26369 | 0.0 | 0.29 Other | | 0.04006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156951 ave 156951 max 156951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313902 ave 313902 max 313902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313902 Ave neighs/atom = 78.4755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841835464294, Press = -0.981982969475957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17512.313 -17512.313 -17655.372 -17655.372 276.75887 276.75887 44031.481 44031.481 651.6066 651.6066 44000 -17517.153 -17517.153 -17657.271 -17657.271 271.06892 271.06892 44037.63 44037.63 154.85469 154.85469 Loop time of 91.6961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.471 hours/ns, 10.906 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.327 | 91.327 | 91.327 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060638 | 0.060638 | 0.060638 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28824 | 0.28824 | 0.28824 | 0.0 | 0.31 Other | | 0.02024 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157004 ave 157004 max 157004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314008 ave 314008 max 314008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314008 Ave neighs/atom = 78.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.884480775501, Press = -0.480888707636741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17517.153 -17517.153 -17657.271 -17657.271 271.06892 271.06892 44037.63 44037.63 154.85469 154.85469 45000 -17512.296 -17512.296 -17654.502 -17654.502 275.10714 275.10714 44054.109 44054.109 -219.57815 -219.57815 Loop time of 83.3373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.149 hours/ns, 11.999 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.093 | 83.093 | 83.093 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040769 | 0.040769 | 0.040769 | 0.0 | 0.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18367 | 0.18367 | 0.18367 | 0.0 | 0.22 Other | | 0.02028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157013 ave 157013 max 157013 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314026 ave 314026 max 314026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314026 Ave neighs/atom = 78.5065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.913558204793, Press = -0.804025681234972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17512.296 -17512.296 -17654.502 -17654.502 275.10714 275.10714 44054.109 44054.109 -219.57815 -219.57815 46000 -17515.206 -17515.206 -17656.598 -17656.598 273.53236 273.53236 44026.401 44026.401 677.07072 677.07072 Loop time of 95.5612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.545 hours/ns, 10.464 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.258 | 95.258 | 95.258 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060493 | 0.060493 | 0.060493 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20215 | 0.20215 | 0.20215 | 0.0 | 0.21 Other | | 0.04017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157028 ave 157028 max 157028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314056 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91824132055, Press = -0.485562091991661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17515.206 -17515.206 -17656.598 -17656.598 273.53236 273.53236 44026.401 44026.401 677.07072 677.07072 47000 -17519.138 -17519.138 -17658.377 -17658.377 269.36669 269.36669 44050.301 44050.301 -541.08935 -541.08935 Loop time of 98.2329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.287 hours/ns, 10.180 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.874 | 97.874 | 97.874 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060095 | 0.060095 | 0.060095 | 0.0 | 0.06 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25836 | 0.25836 | 0.25836 | 0.0 | 0.26 Other | | 0.04029 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157022 ave 157022 max 157022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314044 ave 314044 max 314044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314044 Ave neighs/atom = 78.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.922242411804, Press = -0.237212463044819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17519.138 -17519.138 -17658.377 -17658.377 269.36669 269.36669 44050.301 44050.301 -541.08935 -541.08935 48000 -17515.833 -17515.833 -17658.091 -17658.091 275.20757 275.20757 44043.489 44043.489 -112.99608 -112.99608 Loop time of 97.0557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.960 hours/ns, 10.303 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.671 | 96.671 | 96.671 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24307 | 0.24307 | 0.24307 | 0.0 | 0.25 Other | | 0.02037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156966 ave 156966 max 156966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313932 ave 313932 max 313932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313932 Ave neighs/atom = 78.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886076357166, Press = -1.45834188444157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17515.833 -17515.833 -17658.091 -17658.091 275.20757 275.20757 44043.489 44043.489 -112.99608 -112.99608 49000 -17512.683 -17512.683 -17656.334 -17656.334 277.90252 277.90252 44008.004 44008.004 1480.5637 1480.5637 Loop time of 97.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.215 hours/ns, 10.207 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.672 | 97.672 | 97.672 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080373 | 0.080373 | 0.080373 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20265 | 0.20265 | 0.20265 | 0.0 | 0.21 Other | | 0.02009 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156968 ave 156968 max 156968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313936 ave 313936 max 313936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313936 Ave neighs/atom = 78.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89670328394, Press = -0.00085593561250609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17512.683 -17512.683 -17656.334 -17656.334 277.90252 277.90252 44008.004 44008.004 1480.5637 1480.5637 50000 -17515.486 -17515.486 -17656.946 -17656.946 273.66357 273.66357 44092.239 44092.239 -2061.2224 -2061.2224 Loop time of 95.2263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.452 hours/ns, 10.501 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.941 | 94.941 | 94.941 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060285 | 0.060285 | 0.060285 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20395 | 0.20395 | 0.20395 | 0.0 | 0.21 Other | | 0.02059 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157091 ave 157091 max 157091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314182 ave 314182 max 314182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314182 Ave neighs/atom = 78.5455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.889040675971, Press = -0.354127783512489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17515.486 -17515.486 -17656.946 -17656.946 273.66357 273.66357 44092.239 44092.239 -2061.2224 -2061.2224 51000 -17514.54 -17514.54 -17657.163 -17657.163 275.91414 275.91414 44024.359 44024.359 693.82365 693.82365 Loop time of 99.7008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.695 hours/ns, 10.030 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.425 | 99.425 | 99.425 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060808 | 0.060808 | 0.060808 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19511 | 0.19511 | 0.19511 | 0.0 | 0.20 Other | | 0.02029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156936 ave 156936 max 156936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313872 ave 313872 max 313872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313872 Ave neighs/atom = 78.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.871896322699, Press = -1.39779113956004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17514.54 -17514.54 -17657.163 -17657.163 275.91414 275.91414 44024.359 44024.359 693.82365 693.82365 52000 -17521.349 -17521.349 -17661.954 -17661.954 272.00927 272.00927 44027.76 44027.76 163.74291 163.74291 Loop time of 98.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.262 hours/ns, 10.189 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.838 | 97.838 | 97.838 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06058 | 0.06058 | 0.06058 | 0.0 | 0.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2229 | 0.2229 | 0.2229 | 0.0 | 0.23 Other | | 0.02016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157048 ave 157048 max 157048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314096 ave 314096 max 314096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314096 Ave neighs/atom = 78.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.843395235524, Press = -0.270674551600136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17521.349 -17521.349 -17661.954 -17661.954 272.00927 272.00927 44027.76 44027.76 163.74291 163.74291 53000 -17517.314 -17517.314 -17657.08 -17657.08 270.38723 270.38723 44047.43 44047.43 -244.87549 -244.87549 Loop time of 101.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.227 hours/ns, 9.841 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.27 | 101.27 | 101.27 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040514 | 0.040514 | 0.040514 | 0.0 | 0.04 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.28339 | 0.28339 | 0.28339 | 0.0 | 0.28 Other | | 0.02014 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156984 ave 156984 max 156984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313968 ave 313968 max 313968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313968 Ave neighs/atom = 78.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.837287513861, Press = -0.579956287028347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17517.314 -17517.314 -17657.08 -17657.08 270.38723 270.38723 44047.43 44047.43 -244.87549 -244.87549 54000 -17508.262 -17508.262 -17651.751 -17651.751 277.5909 277.5909 44053.251 44053.251 110.75521 110.75521 Loop time of 102.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.845 ns/day, 28.418 hours/ns, 9.775 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.96 | 101.96 | 101.96 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040772 | 0.040772 | 0.040772 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28366 | 0.28366 | 0.28366 | 0.0 | 0.28 Other | | 0.02032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157005 ave 157005 max 157005 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314010 ave 314010 max 314010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314010 Ave neighs/atom = 78.5025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853094177183, Press = -0.822160341054164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17508.262 -17508.262 -17651.751 -17651.751 277.5909 277.5909 44053.251 44053.251 110.75521 110.75521 55000 -17516.395 -17516.395 -17655.537 -17655.537 269.17956 269.17956 44021.195 44021.195 973.25099 973.25099 Loop time of 98.4378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.344 hours/ns, 10.159 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.149 | 98.149 | 98.149 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04137 | 0.04137 | 0.04137 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20725 | 0.20725 | 0.20725 | 0.0 | 0.21 Other | | 0.0404 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157061 ave 157061 max 157061 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314122 ave 314122 max 314122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314122 Ave neighs/atom = 78.5305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.888524452052, Press = -0.47217891964019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17516.395 -17516.395 -17655.537 -17655.537 269.17956 269.17956 44021.195 44021.195 973.25099 973.25099 56000 -17513.17 -17513.17 -17655.595 -17655.595 275.53032 275.53032 44074.106 44074.106 -1117.7816 -1117.7816 Loop time of 93.1976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.888 hours/ns, 10.730 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.812 | 92.812 | 92.812 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26392 | 0.26392 | 0.26392 | 0.0 | 0.28 Other | | 0.02051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157041 ave 157041 max 157041 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314082 ave 314082 max 314082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314082 Ave neighs/atom = 78.5205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.895350780805, Press = -0.198113141581372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17513.17 -17513.17 -17655.595 -17655.595 275.53032 275.53032 44074.106 44074.106 -1117.7816 -1117.7816 57000 -17516.546 -17516.546 -17657.756 -17657.756 273.18087 273.18087 44043.186 44043.186 -123.6538 -123.6538 Loop time of 94.1088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.141 hours/ns, 10.626 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.79 | 93.79 | 93.79 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060464 | 0.060464 | 0.060464 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2381 | 0.2381 | 0.2381 | 0.0 | 0.25 Other | | 0.0199 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156975 ave 156975 max 156975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313950 ave 313950 max 313950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313950 Ave neighs/atom = 78.4875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.905366273417, Press = -1.43565273319887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17516.546 -17516.546 -17657.756 -17657.756 273.18087 273.18087 44043.186 44043.186 -123.6538 -123.6538 58000 -17512.893 -17512.893 -17655.67 -17655.67 276.2112 276.2112 44001.437 44001.437 1847.7532 1847.7532 Loop time of 92.3594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.655 hours/ns, 10.827 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.075 | 92.075 | 92.075 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060647 | 0.060647 | 0.060647 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 0.22 Other | | 0.02005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157001 ave 157001 max 157001 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314002 ave 314002 max 314002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314002 Ave neighs/atom = 78.5005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.921766918259, Press = 0.145574805441372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.893 -17512.893 -17655.67 -17655.67 276.2112 276.2112 44001.437 44001.437 1847.7532 1847.7532 59000 -17520.456 -17520.456 -17658 -17658 266.08816 266.08816 44082.296 44082.296 -1883.8814 -1883.8814 Loop time of 93.6295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 26.008 hours/ns, 10.680 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.343 | 93.343 | 93.343 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040527 | 0.040527 | 0.040527 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20547 | 0.20547 | 0.20547 | 0.0 | 0.22 Other | | 0.04071 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157082 ave 157082 max 157082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314164 ave 314164 max 314164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314164 Ave neighs/atom = 78.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.909113048361, Press = -0.296799797896151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17520.456 -17520.456 -17658 -17658 266.08816 266.08816 44082.296 44082.296 -1883.8814 -1883.8814 60000 -17514.487 -17514.487 -17657.5 -17657.5 276.66968 276.66968 44042.946 44042.946 -7.2191548 -7.2191548 Loop time of 92.3326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.648 hours/ns, 10.830 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.034 | 92.034 | 92.034 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074899 | 0.074899 | 0.074899 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20309 | 0.20309 | 0.20309 | 0.0 | 0.22 Other | | 0.0204 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156989 ave 156989 max 156989 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313978 ave 313978 max 313978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313978 Ave neighs/atom = 78.4945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.879081148721, Press = -0.857992541268405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17514.487 -17514.487 -17657.5 -17657.5 276.66968 276.66968 44042.946 44042.946 -7.2191548 -7.2191548 61000 -17521.704 -17521.704 -17660.956 -17660.956 269.39344 269.39344 44027.829 44027.829 176.41736 176.41736 Loop time of 90.3503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.097 hours/ns, 11.068 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.981 | 89.981 | 89.981 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041003 | 0.041003 | 0.041003 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28761 | 0.28761 | 0.28761 | 0.0 | 0.32 Other | | 0.04028 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157006 ave 157006 max 157006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314012 ave 314012 max 314012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314012 Ave neighs/atom = 78.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.868642428251, Press = -0.403897024203057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17521.704 -17521.704 -17660.956 -17660.956 269.39344 269.39344 44027.829 44027.829 176.41736 176.41736 62000 -17515.077 -17515.077 -17657.608 -17657.608 275.73706 275.73706 44055.58 44055.58 -580.84773 -580.84773 Loop time of 86.8459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.124 hours/ns, 11.515 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.563 | 86.563 | 86.563 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061005 | 0.061005 | 0.061005 | 0.0 | 0.07 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20213 | 0.20213 | 0.20213 | 0.0 | 0.23 Other | | 0.01998 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157006 ave 157006 max 157006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314012 ave 314012 max 314012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314012 Ave neighs/atom = 78.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.860034936769, Press = -0.617177862577108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17515.077 -17515.077 -17657.608 -17657.608 275.73706 275.73706 44055.58 44055.58 -580.84773 -580.84773 63000 -17510.883 -17510.883 -17654.142 -17654.142 277.14383 277.14383 44030.495 44030.495 720.80078 720.80078 Loop time of 85.762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.823 hours/ns, 11.660 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.536 | 85.536 | 85.536 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041454 | 0.041454 | 0.041454 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16385 | 0.16385 | 0.16385 | 0.0 | 0.19 Other | | 0.02017 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156996 ave 156996 max 156996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313992 ave 313992 max 313992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313992 Ave neighs/atom = 78.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870068452889, Press = -0.792111816227488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17510.883 -17510.883 -17654.142 -17654.142 277.14383 277.14383 44030.495 44030.495 720.80078 720.80078 64000 -17517.685 -17517.685 -17658.824 -17658.824 273.04202 273.04202 44035.43 44035.43 124.90433 124.90433 Loop time of 88.4562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.571 hours/ns, 11.305 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.151 | 88.151 | 88.151 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041306 | 0.041306 | 0.041306 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24325 | 0.24325 | 0.24325 | 0.0 | 0.27 Other | | 0.02028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157073 ave 157073 max 157073 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314146 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.5365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890652567866, Press = 0.0638652957481216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17517.685 -17517.685 -17658.824 -17658.824 273.04202 273.04202 44035.43 44035.43 124.90433 124.90433 65000 -17513.122 -17513.122 -17656.425 -17656.425 277.22788 277.22788 44081.304 44081.304 -1533.3623 -1533.3623 Loop time of 115.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.028 hours/ns, 8.673 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.86 | 114.86 | 114.86 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076078 | 0.076078 | 0.076078 | 0.0 | 0.07 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.31119 | 0.31119 | 0.31119 | 0.0 | 0.27 Other | | 0.0587 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157035 ave 157035 max 157035 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314070 ave 314070 max 314070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314070 Ave neighs/atom = 78.5175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.917776103953, Press = -0.953257827264954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17513.122 -17513.122 -17656.425 -17656.425 277.22788 277.22788 44081.304 44081.304 -1533.3623 -1533.3623 66000 -17519.065 -17519.065 -17659.493 -17659.493 271.66727 271.66727 43981.44 43981.44 2282.9637 2282.9637 Loop time of 112.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.274 hours/ns, 8.882 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.2 | 112.2 | 112.2 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080984 | 0.080984 | 0.080984 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28456 | 0.28456 | 0.28456 | 0.0 | 0.25 Other | | 0.02022 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156979 ave 156979 max 156979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313958 ave 313958 max 313958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313958 Ave neighs/atom = 78.4895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.924087074247, Press = -0.624001360736591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17519.065 -17519.065 -17659.493 -17659.493 271.66727 271.66727 43981.44 43981.44 2282.9637 2282.9637 67000 -17514.999 -17514.999 -17657.037 -17657.037 274.78301 274.78301 44073.364 44073.364 -1229.0322 -1229.0322 Loop time of 115.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.025 hours/ns, 8.674 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.8 | 114.8 | 114.8 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.11 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32466 | 0.32466 | 0.32466 | 0.0 | 0.28 Other | | 0.04054 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157114 ave 157114 max 157114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314228 ave 314228 max 314228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314228 Ave neighs/atom = 78.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.93153787252, Press = 0.418252894727534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17514.999 -17514.999 -17657.037 -17657.037 274.78301 274.78301 44073.364 44073.364 -1229.0322 -1229.0322 68000 -17517.415 -17517.415 -17657.152 -17657.152 270.33017 270.33017 44053.121 44053.121 -507.79973 -507.79973 Loop time of 110.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.561 hours/ns, 9.089 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.61 | 109.61 | 109.61 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 0.09 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24479 | 0.24479 | 0.24479 | 0.0 | 0.22 Other | | 0.06029 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156947 ave 156947 max 156947 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313894 ave 313894 max 313894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313894 Ave neighs/atom = 78.4735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.947177096588, Press = -0.971038457253103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17517.415 -17517.415 -17657.152 -17657.152 270.33017 270.33017 44053.121 44053.121 -507.79973 -507.79973 69000 -17510.992 -17510.992 -17653.292 -17653.292 275.28857 275.28857 44024.314 44024.314 1179.2632 1179.2632 Loop time of 110.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.808 hours/ns, 9.016 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.42 | 110.42 | 110.42 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04059 | 0.04059 | 0.04059 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34376 | 0.34376 | 0.34376 | 0.0 | 0.31 Other | | 0.1006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157064 ave 157064 max 157064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314128 ave 314128 max 314128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314128 Ave neighs/atom = 78.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.975910579833, Press = -0.387021358270416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17510.992 -17510.992 -17653.292 -17653.292 275.28857 275.28857 44024.314 44024.314 1179.2632 1179.2632 70000 -17516.8 -17516.8 -17656.988 -17656.988 271.20297 271.20297 44055.539 44055.539 -590.4087 -590.4087 Loop time of 102.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.845 ns/day, 28.417 hours/ns, 9.775 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.06 | 102.06 | 102.06 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042537 | 0.042537 | 0.042537 | 0.0 | 0.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1839 | 0.1839 | 0.1839 | 0.0 | 0.18 Other | | 0.02037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157090 ave 157090 max 157090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314180 ave 314180 max 314180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314180 Ave neighs/atom = 78.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.993403164749, Press = -0.294595182771073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17516.8 -17516.8 -17656.988 -17656.988 271.20297 271.20297 44055.539 44055.539 -590.4087 -590.4087 71000 -17520.574 -17520.574 -17660.762 -17660.762 271.20274 271.20274 44034.273 44034.273 -21.968188 -21.968188 Loop time of 111.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.849 hours/ns, 9.004 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.75 | 110.75 | 110.75 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061201 | 0.061201 | 0.061201 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22312 | 0.22312 | 0.22312 | 0.0 | 0.20 Other | | 0.02009 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157062 ave 157062 max 157062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314124 ave 314124 max 314124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314124 Ave neighs/atom = 78.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991242657108, Press = -0.930262590661658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17520.574 -17520.574 -17660.762 -17660.762 271.20274 271.20274 44034.273 44034.273 -21.968188 -21.968188 72000 -17514.549 -17514.549 -17656.468 -17656.468 274.55298 274.55298 43990.317 43990.317 2218.6688 2218.6688 Loop time of 106.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.548 hours/ns, 9.401 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.07 | 106.07 | 106.07 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080899 | 0.080899 | 0.080899 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20305 | 0.20305 | 0.20305 | 0.0 | 0.19 Other | | 0.02021 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156999 ave 156999 max 156999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313998 ave 313998 max 313998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313998 Ave neighs/atom = 78.4995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.975166812775, Press = 0.256912468070154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17514.549 -17514.549 -17656.468 -17656.468 274.55298 274.55298 43990.317 43990.317 2218.6688 2218.6688 73000 -17518.546 -17518.546 -17657.009 -17657.009 267.86565 267.86565 44092.773 44092.773 -2177.8634 -2177.8634 Loop time of 102.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.447 hours/ns, 9.765 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.02 | 102.02 | 102.02 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060863 | 0.060863 | 0.060863 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30343 | 0.30343 | 0.30343 | 0.0 | 0.30 Other | | 0.02036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157068 ave 157068 max 157068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314136 ave 314136 max 314136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314136 Ave neighs/atom = 78.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.954221780371, Press = -0.30464007075548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17518.546 -17518.546 -17657.009 -17657.009 267.86565 267.86565 44092.773 44092.773 -2177.8634 -2177.8634 74000 -17516.052 -17516.052 -17656.353 -17656.353 271.42277 271.42277 44023.209 44023.209 844.43909 844.43909 Loop time of 102.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.541 hours/ns, 9.733 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.48 | 102.48 | 102.48 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040772 | 0.040772 | 0.040772 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18349 | 0.18349 | 0.18349 | 0.0 | 0.18 Other | | 0.04046 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156978 ave 156978 max 156978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313956 ave 313956 max 313956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313956 Ave neighs/atom = 78.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.950338433125, Press = -1.0056131220227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17516.052 -17516.052 -17656.353 -17656.353 271.42277 271.42277 44023.209 44023.209 844.43909 844.43909 75000 -17516.982 -17516.982 -17656.253 -17656.253 269.42966 269.42966 44028.566 44028.566 583.08422 583.08422 Loop time of 114.531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.814 hours/ns, 8.731 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.13 | 114.13 | 114.13 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28473 | 0.28473 | 0.28473 | 0.0 | 0.25 Other | | 0.02038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157078 ave 157078 max 157078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314156 ave 314156 max 314156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314156 Ave neighs/atom = 78.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932247037004, Press = 0.0328762362213218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17516.982 -17516.982 -17656.253 -17656.253 269.42966 269.42966 44028.566 44028.566 583.08422 583.08422 76000 -17516.099 -17516.099 -17659.199 -17659.199 276.83691 276.83691 44058.033 44058.033 -801.99122 -801.99122 Loop time of 125.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.687 ns/day, 34.937 hours/ns, 7.951 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.27 | 125.27 | 125.27 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36408 | 0.36408 | 0.36408 | 0.0 | 0.29 Other | | 0.02023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157089 ave 157089 max 157089 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314178 ave 314178 max 314178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314178 Ave neighs/atom = 78.5445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.924445186588, Press = -0.57958167207823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17516.099 -17516.099 -17659.199 -17659.199 276.83691 276.83691 44058.033 44058.033 -801.99122 -801.99122 77000 -17514.678 -17514.678 -17655.344 -17655.344 272.12717 272.12717 44040.519 44040.519 196.96365 196.96365 Loop time of 106.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.672 hours/ns, 9.362 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.44 | 106.44 | 106.44 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041161 | 0.041161 | 0.041161 | 0.0 | 0.04 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.31351 | 0.31351 | 0.31351 | 0.0 | 0.29 Other | | 0.02004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157027 ave 157027 max 157027 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314054 ave 314054 max 314054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314054 Ave neighs/atom = 78.5135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.902261963598, Press = -0.474639279865722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17514.678 -17514.678 -17655.344 -17655.344 272.12717 272.12717 44040.519 44040.519 196.96365 196.96365 78000 -17517.777 -17517.777 -17656.29 -17656.29 267.96213 267.96213 44034.334 44034.334 328.34828 328.34828 Loop time of 91.6012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.445 hours/ns, 10.917 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.197 | 91.197 | 91.197 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10098 | 0.10098 | 0.10098 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26329 | 0.26329 | 0.26329 | 0.0 | 0.29 Other | | 0.04032 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157057 ave 157057 max 157057 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.5285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.904994252721, Press = -0.233791950179524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17517.777 -17517.777 -17656.29 -17656.29 267.96213 267.96213 44034.334 44034.334 328.34828 328.34828 79000 -17515.696 -17515.696 -17658.528 -17658.528 276.31916 276.31916 44056.835 44056.835 -690.63123 -690.63123 Loop time of 92.3117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.642 hours/ns, 10.833 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.968 | 91.968 | 91.968 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06092 | 0.06092 | 0.06092 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26256 | 0.26256 | 0.26256 | 0.0 | 0.28 Other | | 0.02024 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157064 ave 157064 max 157064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314128 ave 314128 max 314128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314128 Ave neighs/atom = 78.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932434730893, Press = -0.571369738260937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17515.696 -17515.696 -17658.528 -17658.528 276.31916 276.31916 44056.835 44056.835 -690.63123 -690.63123 80000 -17512.881 -17512.881 -17654.432 -17654.432 273.84143 273.84143 44022.142 44022.142 1064.1512 1064.1512 Loop time of 92.6978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.749 hours/ns, 10.788 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.362 | 92.362 | 92.362 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06109 | 0.06109 | 0.06109 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19389 | 0.19389 | 0.19389 | 0.0 | 0.21 Other | | 0.08035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156980 ave 156980 max 156980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313960 ave 313960 max 313960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313960 Ave neighs/atom = 78.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.943620687394, Press = -0.346371280259347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17512.881 -17512.881 -17654.432 -17654.432 273.84143 273.84143 44022.142 44022.142 1064.1512 1064.1512 81000 -17517.208 -17517.208 -17657.406 -17657.406 271.22263 271.22263 44072.025 44072.025 -1270.797 -1270.797 Loop time of 108.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.164 hours/ns, 9.209 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.19 | 108.19 | 108.19 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080785 | 0.080785 | 0.080785 | 0.0 | 0.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.30215 | 0.30215 | 0.30215 | 0.0 | 0.28 Other | | 0.01998 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157094 ave 157094 max 157094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314188 ave 314188 max 314188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314188 Ave neighs/atom = 78.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44041.8506972343 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0