# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.039798453450203*${_u_distance} variable latticeconst_converted equal 4.039798453450203*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0397984534502 Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.398 40.398 40.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00103784 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65929.3958058168 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65929.3958058168*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65929.3958058168 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11412.17 -11412.17 -11553.364 -11553.364 273.15 273.15 65929.396 65929.396 2287.4701 2287.4701 1000 -11260.989 -11260.989 -11408.766 -11408.766 285.88431 285.88431 66573.731 66573.731 1175.0026 1175.0026 Loop time of 108.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.067 hours/ns, 9.239 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.28 | 107.28 | 107.28 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25225 | 0.25225 | 0.25225 | 0.0 | 0.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.6293 | 0.6293 | 0.6293 | 0.0 | 0.58 Other | | 0.07682 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.712e+06 ave 1.712e+06 max 1.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712000 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11260.989 -11260.989 -11408.766 -11408.766 285.88431 285.88431 66573.731 66573.731 1175.0026 1175.0026 2000 -11270.651 -11270.651 -11408.322 -11408.322 266.33255 266.33255 66603.482 66603.482 704.3485 704.3485 Loop time of 111.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.101 hours/ns, 8.931 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.24 | 111.24 | 111.24 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.16 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.51444 | 0.51444 | 0.51444 | 0.0 | 0.46 Other | | 0.0293 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59043e+06 ave 1.59043e+06 max 1.59043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590432 Ave neighs/atom = 397.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11270.651 -11270.651 -11408.322 -11408.322 266.33255 266.33255 66603.482 66603.482 704.3485 704.3485 3000 -11268.486 -11268.486 -11406.526 -11406.526 267.04753 267.04753 66637.051 66637.051 389.78537 389.78537 Loop time of 116.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.333 hours/ns, 8.591 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.46 | 115.46 | 115.46 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24375 | 0.24375 | 0.24375 | 0.0 | 0.21 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.62887 | 0.62887 | 0.62887 | 0.0 | 0.54 Other | | 0.06167 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58971e+06 ave 1.58971e+06 max 1.58971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589710 Ave neighs/atom = 397.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11268.486 -11268.486 -11406.526 -11406.526 267.04753 267.04753 66637.051 66637.051 389.78537 389.78537 4000 -11267.454 -11267.454 -11410.317 -11410.317 276.37755 276.37755 66643.025 66643.025 279.65339 279.65339 Loop time of 120.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.550 hours/ns, 8.279 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.57 | 119.57 | 119.57 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21002 | 0.21002 | 0.21002 | 0.0 | 0.17 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.87568 | 0.87568 | 0.87568 | 0.0 | 0.73 Other | | 0.1278 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58848e+06 ave 1.58848e+06 max 1.58848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588482 Ave neighs/atom = 397.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11267.454 -11267.454 -11410.317 -11410.317 276.37755 276.37755 66643.025 66643.025 279.65339 279.65339 5000 -11268.952 -11268.952 -11409.938 -11409.938 272.74691 272.74691 66630.34 66630.34 384.11856 384.11856 Loop time of 115.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.946 hours/ns, 8.695 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.14 | 114.14 | 114.14 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25474 | 0.25474 | 0.25474 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.52995 | 0.52995 | 0.52995 | 0.0 | 0.46 Other | | 0.08615 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58788e+06 ave 1.58788e+06 max 1.58788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587878 Ave neighs/atom = 396.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.760075853364, Press = -204.717146590942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11268.952 -11268.952 -11409.938 -11409.938 272.74691 272.74691 66630.34 66630.34 384.11856 384.11856 6000 -11267.499 -11267.499 -11407.938 -11407.938 271.68925 271.68925 66616.507 66616.507 622.68744 622.68744 Loop time of 116.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.447 hours/ns, 8.561 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.76 | 115.76 | 115.76 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22249 | 0.22249 | 0.22249 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.74486 | 0.74486 | 0.74486 | 0.0 | 0.64 Other | | 0.08056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58818e+06 ave 1.58818e+06 max 1.58818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588178 Ave neighs/atom = 397.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.26604022154, Press = -32.5235203665557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11267.499 -11267.499 -11407.938 -11407.938 271.68925 271.68925 66616.507 66616.507 622.68744 622.68744 7000 -11268.479 -11268.479 -11406.664 -11406.664 267.32794 267.32794 66610.542 66610.542 680.30179 680.30179 Loop time of 119.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.092 hours/ns, 8.394 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.16 | 118.16 | 118.16 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29223 | 0.29223 | 0.29223 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.58472 | 0.58472 | 0.58472 | 0.0 | 0.49 Other | | 0.09104 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.589e+06 ave 1.589e+06 max 1.589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589002 Ave neighs/atom = 397.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.980465471081, Press = -22.1296155899401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11268.479 -11268.479 -11406.664 -11406.664 267.32794 267.32794 66610.542 66610.542 680.30179 680.30179 8000 -11269.262 -11269.262 -11408.212 -11408.212 268.80943 268.80943 66639.943 66639.943 298.89211 298.89211 Loop time of 109.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.550 hours/ns, 9.093 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.03 | 109.03 | 109.03 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23923 | 0.23923 | 0.23923 | 0.0 | 0.22 Output | 0.006068 | 0.006068 | 0.006068 | 0.0 | 0.01 Modify | 0.64444 | 0.64444 | 0.64444 | 0.0 | 0.59 Other | | 0.06121 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5894e+06 ave 1.5894e+06 max 1.5894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589402 Ave neighs/atom = 397.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.05295980579, Press = -12.1631428057047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11269.262 -11269.262 -11408.212 -11408.212 268.80943 268.80943 66639.943 66639.943 298.89211 298.89211 9000 -11268.399 -11268.399 -11410.973 -11410.973 275.8194 275.8194 66676.95 66676.95 -150.88279 -150.88279 Loop time of 105.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.308 hours/ns, 9.478 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.54 | 104.54 | 104.54 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24151 | 0.24151 | 0.24151 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.68287 | 0.68287 | 0.68287 | 0.0 | 0.65 Other | | 0.04204 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58846e+06 ave 1.58846e+06 max 1.58846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588460 Ave neighs/atom = 397.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.631443039589, Press = -6.06384264000417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11268.399 -11268.399 -11410.973 -11410.973 275.8194 275.8194 66676.95 66676.95 -150.88279 -150.88279 10000 -11271.277 -11271.277 -11411.007 -11411.007 270.31833 270.31833 66661.288 66661.288 -38.326362 -38.326362 Loop time of 108.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.238 hours/ns, 9.187 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.99 | 107.99 | 107.99 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28514 | 0.28514 | 0.28514 | 0.0 | 0.26 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.49427 | 0.49427 | 0.49427 | 0.0 | 0.45 Other | | 0.08792 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58654e+06 ave 1.58654e+06 max 1.58654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586544 Ave neighs/atom = 396.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.706637946871, Press = -4.40934895099281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11271.277 -11271.277 -11411.007 -11411.007 270.31833 270.31833 66661.288 66661.288 -38.326362 -38.326362 11000 -11264.644 -11264.644 -11407.086 -11407.086 275.56528 275.56528 66687.779 66687.779 -114.52323 -114.52323 Loop time of 101.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.246 hours/ns, 9.834 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.88 | 100.88 | 100.88 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21463 | 0.21463 | 0.21463 | 0.0 | 0.21 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.56621 | 0.56621 | 0.56621 | 0.0 | 0.56 Other | | 0.02979 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58717e+06 ave 1.58717e+06 max 1.58717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587170 Ave neighs/atom = 396.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.589674868944, Press = -4.29539298810973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11264.644 -11264.644 -11407.086 -11407.086 275.56528 275.56528 66687.779 66687.779 -114.52323 -114.52323 12000 -11267.522 -11267.522 -11409.18 -11409.18 274.04604 274.04604 66693.231 66693.231 -254.04767 -254.04767 Loop time of 121.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.879 hours/ns, 8.199 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.09 | 121.09 | 121.09 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28249 | 0.28249 | 0.28249 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.51908 | 0.51908 | 0.51908 | 0.0 | 0.43 Other | | 0.07349 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58661e+06 ave 1.58661e+06 max 1.58661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586614 Ave neighs/atom = 396.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.689772833515, Press = -4.84819600518465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11267.522 -11267.522 -11409.18 -11409.18 274.04604 274.04604 66693.231 66693.231 -254.04767 -254.04767 13000 -11268.894 -11268.894 -11412.679 -11412.679 278.16325 278.16325 66709.218 66709.218 -554.46527 -554.46527 Loop time of 101.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.217 hours/ns, 9.844 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.79 | 100.79 | 100.79 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20957 | 0.20957 | 0.20957 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.51897 | 0.51897 | 0.51897 | 0.0 | 0.51 Other | | 0.06889 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5865e+06 ave 1.5865e+06 max 1.5865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586496 Ave neighs/atom = 396.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.97586726729, Press = -6.1742472396524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11268.894 -11268.894 -11412.679 -11412.679 278.16325 278.16325 66709.218 66709.218 -554.46527 -554.46527 14000 -11265.163 -11265.163 -11408.13 -11408.13 276.57896 276.57896 66741.299 66741.299 -754.71494 -754.71494 Loop time of 100.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.840 hours/ns, 9.978 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.532 | 99.532 | 99.532 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19937 | 0.19937 | 0.19937 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42892 | 0.42892 | 0.42892 | 0.0 | 0.43 Other | | 0.06436 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58556e+06 ave 1.58556e+06 max 1.58556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585564 Ave neighs/atom = 396.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.082618521731, Press = -5.47045929227356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11265.163 -11265.163 -11408.13 -11408.13 276.57896 276.57896 66741.299 66741.299 -754.71494 -754.71494 15000 -11268.929 -11268.929 -11409.199 -11409.199 271.36184 271.36184 66700.351 66700.351 -381.36348 -381.36348 Loop time of 92.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.648 hours/ns, 10.830 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.547 | 91.547 | 91.547 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18947 | 0.18947 | 0.18947 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.51555 | 0.51555 | 0.51555 | 0.0 | 0.56 Other | | 0.08271 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5846e+06 ave 1.5846e+06 max 1.5846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584604 Ave neighs/atom = 396.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106571864004, Press = -2.1844561813231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11268.929 -11268.929 -11409.199 -11409.199 271.36184 271.36184 66700.351 66700.351 -381.36348 -381.36348 16000 -11264.199 -11264.199 -11409.559 -11409.559 281.20845 281.20845 66703.517 66703.517 -339.58173 -339.58173 Loop time of 76.8003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.333 hours/ns, 13.021 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.111 | 76.111 | 76.111 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19462 | 0.19462 | 0.19462 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.45187 | 0.45187 | 0.45187 | 0.0 | 0.59 Other | | 0.04278 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5861e+06 ave 1.5861e+06 max 1.5861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586096 Ave neighs/atom = 396.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304415394058, Press = -1.85966371951378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11264.199 -11264.199 -11409.559 -11409.559 281.20845 281.20845 66703.517 66703.517 -339.58173 -339.58173 17000 -11268.069 -11268.069 -11410.121 -11410.121 274.8077 274.8077 66702.955 66702.955 -388.87008 -388.87008 Loop time of 77.5323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.537 hours/ns, 12.898 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.89 | 76.89 | 76.89 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15629 | 0.15629 | 0.15629 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.43847 | 0.43847 | 0.43847 | 0.0 | 0.57 Other | | 0.04784 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58587e+06 ave 1.58587e+06 max 1.58587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585874 Ave neighs/atom = 396.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.327452809493, Press = -1.67719595195844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11268.069 -11268.069 -11410.121 -11410.121 274.8077 274.8077 66702.955 66702.955 -388.87008 -388.87008 18000 -11268.036 -11268.036 -11406.98 -11406.98 268.7961 268.7961 66733.725 66733.725 -653.23881 -653.23881 Loop time of 68.0264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.896 hours/ns, 14.700 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.475 | 67.475 | 67.475 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1416 | 0.1416 | 0.1416 | 0.0 | 0.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34853 | 0.34853 | 0.34853 | 0.0 | 0.51 Other | | 0.06143 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58545e+06 ave 1.58545e+06 max 1.58545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585450 Ave neighs/atom = 396.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.364643205712, Press = -2.1669192942872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11268.036 -11268.036 -11406.98 -11406.98 268.7961 268.7961 66733.725 66733.725 -653.23881 -653.23881 19000 -11267.526 -11267.526 -11407.097 -11407.097 270.00992 270.00992 66799.657 66799.657 -1379.0631 -1379.0631 Loop time of 65.2477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.124 hours/ns, 15.326 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.67 | 64.67 | 64.67 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.18 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.40229 | 0.40229 | 0.40229 | 0.0 | 0.62 Other | | 0.05591 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58442e+06 ave 1.58442e+06 max 1.58442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584420 Ave neighs/atom = 396.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.318300911148, Press = -2.40332909801888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11267.526 -11267.526 -11407.097 -11407.097 270.00992 270.00992 66799.657 66799.657 -1379.0631 -1379.0631 20000 -11272.809 -11272.809 -11411.851 -11411.851 268.98656 268.98656 66752.408 66752.408 -1078.4065 -1078.4065 Loop time of 67.9193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.866 hours/ns, 14.723 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.333 | 67.333 | 67.333 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.37941 | 0.37941 | 0.37941 | 0.0 | 0.56 Other | | 0.05553 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58206e+06 ave 1.58206e+06 max 1.58206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582058 Ave neighs/atom = 395.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.234743822267, Press = -1.36615083128332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11272.809 -11272.809 -11411.851 -11411.851 268.98656 268.98656 66752.408 66752.408 -1078.4065 -1078.4065 21000 -11267.962 -11267.962 -11409.047 -11409.047 272.9392 272.9392 66750.175 66750.175 -910.01434 -910.01434 Loop time of 70.1487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.486 hours/ns, 14.255 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.578 | 69.578 | 69.578 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.17 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.41987 | 0.41987 | 0.41987 | 0.0 | 0.60 Other | | 0.02975 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58369e+06 ave 1.58369e+06 max 1.58369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583688 Ave neighs/atom = 395.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128917629133, Press = -0.823332700945049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11267.962 -11267.962 -11409.047 -11409.047 272.9392 272.9392 66750.175 66750.175 -910.01434 -910.01434 22000 -11271.07 -11271.07 -11409.287 -11409.287 267.39089 267.39089 66728.245 66728.245 -711.80078 -711.80078 Loop time of 63.8892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.747 hours/ns, 15.652 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.407 | 63.407 | 63.407 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13438 | 0.13438 | 0.13438 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30484 | 0.30484 | 0.30484 | 0.0 | 0.48 Other | | 0.04299 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58376e+06 ave 1.58376e+06 max 1.58376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583760 Ave neighs/atom = 395.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.141198552314, Press = -0.497201092659818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11271.07 -11271.07 -11409.287 -11409.287 267.39089 267.39089 66728.245 66728.245 -711.80078 -711.80078 23000 -11268.247 -11268.247 -11409.538 -11409.538 273.33745 273.33745 66737.994 66737.994 -758.25617 -758.25617 Loop time of 64.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.994 hours/ns, 15.438 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.244 | 64.244 | 64.244 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13255 | 0.13255 | 0.13255 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37065 | 0.37065 | 0.37065 | 0.0 | 0.57 Other | | 0.0296 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58478e+06 ave 1.58478e+06 max 1.58478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584782 Ave neighs/atom = 396.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.080172095898, Press = -0.287846868835558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11268.247 -11268.247 -11409.538 -11409.538 273.33745 273.33745 66737.994 66737.994 -758.25617 -758.25617 24000 -11267.126 -11267.126 -11406.893 -11406.893 270.38898 270.38898 66757.98 66757.98 -889.66473 -889.66473 Loop time of 66.4113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.448 hours/ns, 15.058 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.874 | 65.874 | 65.874 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12383 | 0.12383 | 0.12383 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35344 | 0.35344 | 0.35344 | 0.0 | 0.53 Other | | 0.06035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58387e+06 ave 1.58387e+06 max 1.58387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583868 Ave neighs/atom = 395.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.095299062846, Press = 0.251385355413778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11267.126 -11267.126 -11406.893 -11406.893 270.38898 270.38898 66757.98 66757.98 -889.66473 -889.66473 25000 -11271.428 -11271.428 -11409.414 -11409.414 266.94331 266.94331 66827.052 66827.052 -1807.6319 -1807.6319 Loop time of 66.4692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.464 hours/ns, 15.045 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.836 | 65.836 | 65.836 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18414 | 0.18414 | 0.18414 | 0.0 | 0.28 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.39215 | 0.39215 | 0.39215 | 0.0 | 0.59 Other | | 0.05679 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58366e+06 ave 1.58366e+06 max 1.58366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583656 Ave neighs/atom = 395.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.078565900313, Press = 2.16976293902306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11271.428 -11271.428 -11409.414 -11409.414 266.94331 266.94331 66827.052 66827.052 -1807.6319 -1807.6319 26000 -11266.695 -11266.695 -11407.437 -11407.437 272.27459 272.27459 66734.365 66734.365 -667.74069 -667.74069 Loop time of 68.6555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.071 hours/ns, 14.565 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.05 | 68.05 | 68.05 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14476 | 0.14476 | 0.14476 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43111 | 0.43111 | 0.43111 | 0.0 | 0.63 Other | | 0.02966 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58093e+06 ave 1.58093e+06 max 1.58093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580932 Ave neighs/atom = 395.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098571812338, Press = 0.842339761852367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11266.695 -11266.695 -11407.437 -11407.437 272.27459 272.27459 66734.365 66734.365 -667.74069 -667.74069 27000 -11269.145 -11269.145 -11410.342 -11410.342 273.15556 273.15556 66700.551 66700.551 -425.75306 -425.75306 Loop time of 59.7791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.445 ns/day, 16.605 hours/ns, 16.728 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.236 | 59.236 | 59.236 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17807 | 0.17807 | 0.17807 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31061 | 0.31061 | 0.31061 | 0.0 | 0.52 Other | | 0.05484 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58471e+06 ave 1.58471e+06 max 1.58471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584712 Ave neighs/atom = 396.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098834372557, Press = 0.372857482998345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11269.145 -11269.145 -11410.342 -11410.342 273.15556 273.15556 66700.551 66700.551 -425.75306 -425.75306 28000 -11267.919 -11267.919 -11406.296 -11406.296 267.69974 267.69974 66691.85 66691.85 -177.95359 -177.95359 Loop time of 56.7803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.772 hours/ns, 17.612 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.366 | 56.366 | 56.366 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093321 | 0.093321 | 0.093321 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29089 | 0.29089 | 0.29089 | 0.0 | 0.51 Other | | 0.02992 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58571e+06 ave 1.58571e+06 max 1.58571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585708 Ave neighs/atom = 396.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.105986732131, Press = 0.393865154311996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11267.919 -11267.919 -11406.296 -11406.296 267.69974 267.69974 66691.85 66691.85 -177.95359 -177.95359 29000 -11267.434 -11267.434 -11408.721 -11408.721 273.32873 273.32873 66688.977 66688.977 -191.20891 -191.20891 Loop time of 56.8677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.797 hours/ns, 17.585 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.415 | 56.415 | 56.415 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28294 | 0.28294 | 0.28294 | 0.0 | 0.50 Other | | 0.04281 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58632e+06 ave 1.58632e+06 max 1.58632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586324 Ave neighs/atom = 396.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.08879049268, Press = 0.641842131153225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11267.434 -11267.434 -11408.721 -11408.721 273.32873 273.32873 66688.977 66688.977 -191.20891 -191.20891 30000 -11266.739 -11266.739 -11408.977 -11408.977 275.16899 275.16899 66678.404 66678.404 -90.935836 -90.935836 Loop time of 57.4724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.965 hours/ns, 17.400 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.028 | 57.028 | 57.028 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094077 | 0.094077 | 0.094077 | 0.0 | 0.16 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.32088 | 0.32088 | 0.32088 | 0.0 | 0.56 Other | | 0.02959 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58608e+06 ave 1.58608e+06 max 1.58608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586078 Ave neighs/atom = 396.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.038478545582, Press = 1.81904548073803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11266.739 -11266.739 -11408.977 -11408.977 275.16899 275.16899 66678.404 66678.404 -90.935836 -90.935836 31000 -11273.869 -11273.869 -11413.686 -11413.686 270.48483 270.48483 66633.517 66633.517 165.1983 165.1983 Loop time of 56.5647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.712 hours/ns, 17.679 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.068 | 56.068 | 56.068 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11914 | 0.11914 | 0.11914 | 0.0 | 0.21 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.34826 | 0.34826 | 0.34826 | 0.0 | 0.62 Other | | 0.0296 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58659e+06 ave 1.58659e+06 max 1.58659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586588 Ave neighs/atom = 396.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.019927783225, Press = 1.38706141788484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11273.869 -11273.869 -11413.686 -11413.686 270.48483 270.48483 66633.517 66633.517 165.1983 165.1983 32000 -11267.643 -11267.643 -11410.664 -11410.664 276.68284 276.68284 66651.574 66651.574 159.82766 159.82766 Loop time of 55.8004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.500 hours/ns, 17.921 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.322 | 55.322 | 55.322 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093098 | 0.093098 | 0.093098 | 0.0 | 0.17 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34212 | 0.34212 | 0.34212 | 0.0 | 0.61 Other | | 0.04301 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58797e+06 ave 1.58797e+06 max 1.58797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587966 Ave neighs/atom = 396.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.975271624834, Press = 0.935078756381449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11267.643 -11267.643 -11410.664 -11410.664 276.68284 276.68284 66651.574 66651.574 159.82766 159.82766 33000 -11274.753 -11274.753 -11409.469 -11409.469 260.61635 260.61635 66624.883 66624.883 362.09254 362.09254 Loop time of 59.2546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.460 hours/ns, 16.876 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.805 | 58.805 | 58.805 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1162 | 0.1162 | 0.1162 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27169 | 0.27169 | 0.27169 | 0.0 | 0.46 Other | | 0.06155 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58756e+06 ave 1.58756e+06 max 1.58756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587564 Ave neighs/atom = 396.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926892262853, Press = 0.757428635780958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11274.753 -11274.753 -11409.469 -11409.469 260.61635 260.61635 66624.883 66624.883 362.09254 362.09254 34000 -11268.556 -11268.556 -11409.154 -11409.154 271.99515 271.99515 66646.139 66646.139 233.8654 233.8654 Loop time of 59.3875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.497 hours/ns, 16.839 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.913 | 58.913 | 58.913 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11921 | 0.11921 | 0.11921 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31234 | 0.31234 | 0.31234 | 0.0 | 0.53 Other | | 0.04265 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58874e+06 ave 1.58874e+06 max 1.58874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588736 Ave neighs/atom = 397.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.908779034861, Press = 0.655083195406225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11268.556 -11268.556 -11409.154 -11409.154 271.99515 271.99515 66646.139 66646.139 233.8654 233.8654 35000 -11266.397 -11266.397 -11408.772 -11408.772 275.43392 275.43392 66646.857 66646.857 271.21911 271.21911 Loop time of 55.5651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.435 hours/ns, 17.997 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.148 | 55.148 | 55.148 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093869 | 0.093869 | 0.093869 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27951 | 0.27951 | 0.27951 | 0.0 | 0.50 Other | | 0.04402 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58778e+06 ave 1.58778e+06 max 1.58778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587782 Ave neighs/atom = 396.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.909476553924, Press = 0.818441616229286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11266.397 -11266.397 -11408.772 -11408.772 275.43392 275.43392 66646.857 66646.857 271.21911 271.21911 36000 -11273.698 -11273.698 -11411.423 -11411.423 266.43705 266.43705 66579.789 66579.789 835.08934 835.08934 Loop time of 57.1624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.878 hours/ns, 17.494 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.7 | 56.7 | 56.7 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2837 | 0.2837 | 0.2837 | 0.0 | 0.50 Other | | 0.04517 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5881e+06 ave 1.5881e+06 max 1.5881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588102 Ave neighs/atom = 397.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.90652807751, Press = 1.50523850152416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11273.698 -11273.698 -11411.423 -11411.423 266.43705 266.43705 66579.789 66579.789 835.08934 835.08934 37000 -11266.283 -11266.283 -11411.029 -11411.029 280.02129 280.02129 66601.963 66601.963 714.52258 714.52258 Loop time of 60.7474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.874 hours/ns, 16.462 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.272 | 60.272 | 60.272 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15907 | 0.15907 | 0.15907 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28024 | 0.28024 | 0.28024 | 0.0 | 0.46 Other | | 0.03604 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59054e+06 ave 1.59054e+06 max 1.59054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590538 Ave neighs/atom = 397.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.864954854646, Press = 0.865585244936425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11266.283 -11266.283 -11411.029 -11411.029 280.02129 280.02129 66601.963 66601.963 714.52258 714.52258 38000 -11273.013 -11273.013 -11410.679 -11410.679 266.32394 266.32394 66605.265 66605.265 575.77149 575.77149 Loop time of 55.5013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.417 hours/ns, 18.018 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.987 | 54.987 | 54.987 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11855 | 0.11855 | 0.11855 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35663 | 0.35663 | 0.35663 | 0.0 | 0.64 Other | | 0.03941 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58995e+06 ave 1.58995e+06 max 1.58995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589948 Ave neighs/atom = 397.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.835316850737, Press = 0.384007389862782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11273.013 -11273.013 -11410.679 -11410.679 266.32394 266.32394 66605.265 66605.265 575.77149 575.77149 39000 -11266.294 -11266.294 -11410.547 -11410.547 279.06786 279.06786 66619.541 66619.541 549.3899 549.3899 Loop time of 51.2435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.234 hours/ns, 19.515 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.841 | 50.841 | 50.841 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09299 | 0.09299 | 0.09299 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27966 | 0.27966 | 0.27966 | 0.0 | 0.55 Other | | 0.02966 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58952e+06 ave 1.58952e+06 max 1.58952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589522 Ave neighs/atom = 397.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838231790394, Press = 0.296672529965766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11266.294 -11266.294 -11410.547 -11410.547 279.06786 279.06786 66619.541 66619.541 549.3899 549.3899 40000 -11267.772 -11267.772 -11408.953 -11408.953 273.12516 273.12516 66598.765 66598.765 765.05118 765.05118 Loop time of 54.2119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.059 hours/ns, 18.446 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.714 | 53.714 | 53.714 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16369 | 0.16369 | 0.16369 | 0.0 | 0.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2919 | 0.2919 | 0.2919 | 0.0 | 0.54 Other | | 0.04266 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.589e+06 ave 1.589e+06 max 1.589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589000 Ave neighs/atom = 397.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.833620863386, Press = 0.415202829317024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11267.772 -11267.772 -11408.953 -11408.953 273.12516 273.12516 66598.765 66598.765 765.05118 765.05118 41000 -11269.493 -11269.493 -11407.391 -11407.391 266.77378 266.77378 66555.463 66555.463 1256.4014 1256.4014 Loop time of 55.7404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.483 hours/ns, 17.940 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.325 | 55.325 | 55.325 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14456 | 0.14456 | 0.14456 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24148 | 0.24148 | 0.24148 | 0.0 | 0.43 Other | | 0.0294 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58973e+06 ave 1.58973e+06 max 1.58973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589726 Ave neighs/atom = 397.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.887346332537, Press = 0.392374358169195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11269.493 -11269.493 -11407.391 -11407.391 266.77378 266.77378 66555.463 66555.463 1256.4014 1256.4014 42000 -11264.24 -11264.24 -11408.485 -11408.485 279.05034 279.05034 66516.176 66516.176 1764.2721 1764.2721 Loop time of 54.4097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.114 hours/ns, 18.379 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.996 | 53.996 | 53.996 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092997 | 0.092997 | 0.092997 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29147 | 0.29147 | 0.29147 | 0.0 | 0.54 Other | | 0.02896 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59191e+06 ave 1.59191e+06 max 1.59191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591908 Ave neighs/atom = 397.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.93463322121, Press = 0.415053655595965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11264.24 -11264.24 -11408.485 -11408.485 279.05034 279.05034 66516.176 66516.176 1764.2721 1764.2721 43000 -11271.546 -11271.546 -11411.291 -11411.291 270.34782 270.34782 66572.828 66572.828 943.43413 943.43413 Loop time of 58.7558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.321 hours/ns, 17.020 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.221 | 58.221 | 58.221 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1603 | 0.1603 | 0.1603 | 0.0 | 0.27 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.34491 | 0.34491 | 0.34491 | 0.0 | 0.59 Other | | 0.02985 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59316e+06 ave 1.59316e+06 max 1.59316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1593164 Ave neighs/atom = 398.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936389682842, Press = 0.0169773028400904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11271.546 -11271.546 -11411.291 -11411.291 270.34782 270.34782 66572.828 66572.828 943.43413 943.43413 44000 -11267.551 -11267.551 -11410.929 -11410.929 277.3746 277.3746 66619.934 66619.934 487.17878 487.17878 Loop time of 53.8598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.961 hours/ns, 18.567 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.467 | 53.467 | 53.467 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 0.21 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24854 | 0.24854 | 0.24854 | 0.0 | 0.46 Other | | 0.02971 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59081e+06 ave 1.59081e+06 max 1.59081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590808 Ave neighs/atom = 397.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.93124482551, Press = -0.084184187224419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11267.551 -11267.551 -11410.929 -11410.929 277.3746 277.3746 66619.934 66619.934 487.17878 487.17878 45000 -11268.438 -11268.438 -11409.933 -11409.933 273.73242 273.73242 66615.01 66615.01 566.82223 566.82223 Loop time of 48.1524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.376 hours/ns, 20.767 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.763 | 47.763 | 47.763 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24381 | 0.24381 | 0.24381 | 0.0 | 0.51 Other | | 0.02957 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58814e+06 ave 1.58814e+06 max 1.58814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588140 Ave neighs/atom = 397.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890331067389, Press = -0.107103245202102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11268.438 -11268.438 -11409.933 -11409.933 273.73242 273.73242 66615.01 66615.01 566.82223 566.82223 46000 -11270.786 -11270.786 -11409.037 -11409.037 267.45644 267.45644 66577.805 66577.805 951.34134 951.34134 Loop time of 53.2922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.803 hours/ns, 18.764 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.839 | 52.839 | 52.839 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27908 | 0.27908 | 0.27908 | 0.0 | 0.52 Other | | 0.04292 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58915e+06 ave 1.58915e+06 max 1.58915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589154 Ave neighs/atom = 397.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874841696329, Press = -0.298937549864783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11270.786 -11270.786 -11409.037 -11409.037 267.45644 267.45644 66577.805 66577.805 951.34134 951.34134 47000 -11264.902 -11264.902 -11408.484 -11408.484 277.77031 277.77031 66515.879 66515.879 1756.2964 1756.2964 Loop time of 53.6983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.609 ns/day, 14.916 hours/ns, 18.623 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.293 | 53.293 | 53.293 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10626 | 0.10626 | 0.10626 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26965 | 0.26965 | 0.26965 | 0.0 | 0.50 Other | | 0.02925 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59046e+06 ave 1.59046e+06 max 1.59046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590458 Ave neighs/atom = 397.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.896517550868, Press = -0.845677859963014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11264.902 -11264.902 -11408.484 -11408.484 277.77031 277.77031 66515.879 66515.879 1756.2964 1756.2964 48000 -11269.203 -11269.203 -11410.635 -11410.635 273.61053 273.61053 66600.999 66600.999 704.41898 704.41898 Loop time of 51.4588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.294 hours/ns, 19.433 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.068 | 51.068 | 51.068 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2467 | 0.2467 | 0.2467 | 0.0 | 0.48 Other | | 0.03534 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59287e+06 ave 1.59287e+06 max 1.59287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1592874 Ave neighs/atom = 398.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.907515060415, Press = -0.492478448729386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11269.203 -11269.203 -11410.635 -11410.635 273.61053 273.61053 66600.999 66600.999 704.41898 704.41898 49000 -11273.971 -11273.971 -11412.152 -11412.152 267.32051 267.32051 66597.525 66597.525 608.68307 608.68307 Loop time of 52.834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.676 hours/ns, 18.927 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.399 | 52.399 | 52.399 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28513 | 0.28513 | 0.28513 | 0.0 | 0.54 Other | | 0.04252 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58943e+06 ave 1.58943e+06 max 1.58943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589434 Ave neighs/atom = 397.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886824154392, Press = -0.414225726993268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11273.971 -11273.971 -11412.152 -11412.152 267.32051 267.32051 66597.525 66597.525 608.68307 608.68307 50000 -11267.769 -11267.769 -11409.354 -11409.354 273.90743 273.90743 66625.678 66625.678 477.23016 477.23016 Loop time of 54.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.377 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.986 | 53.986 | 53.986 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29118 | 0.29118 | 0.29118 | 0.0 | 0.54 Other | | 0.02949 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58927e+06 ave 1.58927e+06 max 1.58927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589272 Ave neighs/atom = 397.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.868777482833, Press = -0.40652825972782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11267.769 -11267.769 -11409.354 -11409.354 273.90743 273.90743 66625.678 66625.678 477.23016 477.23016 51000 -11275.513 -11275.513 -11412.891 -11412.891 265.76689 265.76689 66608.373 66608.373 459.18764 459.18764 Loop time of 53.0626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.740 hours/ns, 18.846 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.578 | 52.578 | 52.578 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11776 | 0.11776 | 0.11776 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.33704 | 0.33704 | 0.33704 | 0.0 | 0.64 Other | | 0.02953 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58844e+06 ave 1.58844e+06 max 1.58844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588440 Ave neighs/atom = 397.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870983378569, Press = -0.516831719217963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11275.513 -11275.513 -11412.891 -11412.891 265.76689 265.76689 66608.373 66608.373 459.18764 459.18764 52000 -11267.773 -11267.773 -11410.083 -11410.083 275.30852 275.30852 66651.2 66651.2 174.33777 174.33777 Loop time of 51.241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.234 hours/ns, 19.516 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.798 | 50.798 | 50.798 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13682 | 0.13682 | 0.13682 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27664 | 0.27664 | 0.27664 | 0.0 | 0.54 Other | | 0.02939 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58887e+06 ave 1.58887e+06 max 1.58887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588868 Ave neighs/atom = 397.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.843834456537, Press = -0.668501489723656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11267.773 -11267.773 -11410.083 -11410.083 275.30852 275.30852 66651.2 66651.2 174.33777 174.33777 53000 -11271.817 -11271.817 -11412.226 -11412.226 271.63098 271.63098 66652.922 66652.922 39.800172 39.800172 Loop time of 57.4318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.953 hours/ns, 17.412 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.033 | 57.033 | 57.033 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25864 | 0.25864 | 0.25864 | 0.0 | 0.45 Other | | 0.02926 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58755e+06 ave 1.58755e+06 max 1.58755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587552 Ave neighs/atom = 396.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845001886818, Press = -0.867672073119857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11271.817 -11271.817 -11412.226 -11412.226 271.63098 271.63098 66652.922 66652.922 39.800172 39.800172 54000 -11267.713 -11267.713 -11410.96 -11410.96 277.12103 277.12103 66682.709 66682.709 -213.61759 -213.61759 Loop time of 55.3292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.369 hours/ns, 18.074 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.94 | 54.94 | 54.94 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093305 | 0.093305 | 0.093305 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24775 | 0.24775 | 0.24775 | 0.0 | 0.45 Other | | 0.04768 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58741e+06 ave 1.58741e+06 max 1.58741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587412 Ave neighs/atom = 396.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831599176193, Press = -0.759581777221758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11267.713 -11267.713 -11410.96 -11410.96 277.12103 277.12103 66682.709 66682.709 -213.61759 -213.61759 55000 -11268.346 -11268.346 -11411.015 -11411.015 276.00174 276.00174 66687.647 66687.647 -248.17685 -248.17685 Loop time of 56.4636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.684 hours/ns, 17.711 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.954 | 55.954 | 55.954 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.3508 | 0.3508 | 0.3508 | 0.0 | 0.62 Other | | 0.02966 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58594e+06 ave 1.58594e+06 max 1.58594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585944 Ave neighs/atom = 396.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801084738064, Press = -0.336727823468189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11268.346 -11268.346 -11411.015 -11411.015 276.00174 276.00174 66687.647 66687.647 -248.17685 -248.17685 56000 -11271.761 -11271.761 -11409.669 -11409.669 266.79227 266.79227 66669.323 66669.323 -57.884122 -57.884122 Loop time of 51.3552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.265 hours/ns, 19.472 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.94 | 50.94 | 50.94 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 0.51 Other | | 0.02954 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58592e+06 ave 1.58592e+06 max 1.58592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585918 Ave neighs/atom = 396.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.797729682222, Press = -0.216425520472476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11271.761 -11271.761 -11409.669 -11409.669 266.79227 266.79227 66669.323 66669.323 -57.884122 -57.884122 57000 -11268.707 -11268.707 -11410.087 -11410.087 273.50871 273.50871 66687.813 66687.813 -236.35364 -236.35364 Loop time of 49.8444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.846 hours/ns, 20.062 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.445 | 49.445 | 49.445 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093586 | 0.093586 | 0.093586 | 0.0 | 0.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27637 | 0.27637 | 0.27637 | 0.0 | 0.55 Other | | 0.02946 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58691e+06 ave 1.58691e+06 max 1.58691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586914 Ave neighs/atom = 396.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.817605141226, Press = -0.149961501462166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11268.707 -11268.707 -11410.087 -11410.087 273.50871 273.50871 66687.813 66687.813 -236.35364 -236.35364 58000 -11269.904 -11269.904 -11411.443 -11411.443 273.81655 273.81655 66731.269 66731.269 -773.33023 -773.33023 Loop time of 53.1603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.767 hours/ns, 18.811 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.713 | 52.713 | 52.713 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3101 | 0.3101 | 0.3101 | 0.0 | 0.58 Other | | 0.02951 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58564e+06 ave 1.58564e+06 max 1.58564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585644 Ave neighs/atom = 396.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.808384502184, Press = -0.356199069582064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11269.904 -11269.904 -11411.443 -11411.443 273.81655 273.81655 66731.269 66731.269 -773.33023 -773.33023 59000 -11269.829 -11269.829 -11410.852 -11410.852 272.81983 272.81983 66773.845 66773.845 -1240.2701 -1240.2701 Loop time of 51.5147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.310 hours/ns, 19.412 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.144 | 51.144 | 51.144 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093432 | 0.093432 | 0.093432 | 0.0 | 0.18 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.24718 | 0.24718 | 0.24718 | 0.0 | 0.48 Other | | 0.0302 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58468e+06 ave 1.58468e+06 max 1.58468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584684 Ave neighs/atom = 396.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826761828259, Press = -0.40270071126854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11269.829 -11269.829 -11410.852 -11410.852 272.81983 272.81983 66773.845 66773.845 -1240.2701 -1240.2701 60000 -11265.338 -11265.338 -11406.812 -11406.812 273.69132 273.69132 66764.466 66764.466 -957.99052 -957.99052 Loop time of 51.6672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.352 hours/ns, 19.355 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.216 | 51.216 | 51.216 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11582 | 0.11582 | 0.11582 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29286 | 0.29286 | 0.29286 | 0.0 | 0.57 Other | | 0.04263 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58279e+06 ave 1.58279e+06 max 1.58279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582786 Ave neighs/atom = 395.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.830452995937, Press = -0.149978842018632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11265.338 -11265.338 -11406.812 -11406.812 273.69132 273.69132 66764.466 66764.466 -957.99052 -957.99052 61000 -11270.144 -11270.144 -11408.262 -11408.262 267.19956 267.19956 66718.249 66718.249 -551.43322 -551.43322 Loop time of 50.2039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.946 hours/ns, 19.919 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.829 | 49.829 | 49.829 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093415 | 0.093415 | 0.093415 | 0.0 | 0.19 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.25172 | 0.25172 | 0.25172 | 0.0 | 0.50 Other | | 0.02938 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58359e+06 ave 1.58359e+06 max 1.58359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583592 Ave neighs/atom = 395.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.829388748944, Press = 0.00475111619919876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11270.144 -11270.144 -11408.262 -11408.262 267.19956 267.19956 66718.249 66718.249 -551.43322 -551.43322 62000 -11266.868 -11266.868 -11410.771 -11410.771 278.39125 278.39125 66716.998 66716.998 -554.49834 -554.49834 Loop time of 51.5645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.323 hours/ns, 19.393 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.172 | 51.172 | 51.172 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092283 | 0.092283 | 0.092283 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27134 | 0.27134 | 0.27134 | 0.0 | 0.53 Other | | 0.02927 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5848e+06 ave 1.5848e+06 max 1.5848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584804 Ave neighs/atom = 396.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853998223451, Press = -0.0402192871817647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11266.868 -11266.868 -11410.771 -11410.771 278.39125 278.39125 66716.998 66716.998 -554.49834 -554.49834 63000 -11268.499 -11268.499 -11409.367 -11409.367 272.51781 272.51781 66698.514 66698.514 -345.70004 -345.70004 Loop time of 51.7033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.362 hours/ns, 19.341 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.286 | 51.286 | 51.286 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27454 | 0.27454 | 0.27454 | 0.0 | 0.53 Other | | 0.02939 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58439e+06 ave 1.58439e+06 max 1.58439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584394 Ave neighs/atom = 396.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.861242215823, Press = 0.00924414656792148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11268.499 -11268.499 -11409.367 -11409.367 272.51781 272.51781 66698.514 66698.514 -345.70004 -345.70004 64000 -11269.703 -11269.703 -11409.288 -11409.288 270.03666 270.03666 66680.839 66680.839 -190.19991 -190.19991 Loop time of 52.1067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.474 hours/ns, 19.191 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.7 | 51.7 | 51.7 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12398 | 0.12398 | 0.12398 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.24549 | 0.24549 | 0.24549 | 0.0 | 0.47 Other | | 0.03759 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58556e+06 ave 1.58556e+06 max 1.58556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585560 Ave neighs/atom = 396.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.867640192189, Press = 0.0237987059784377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11269.703 -11269.703 -11409.288 -11409.288 270.03666 270.03666 66680.839 66680.839 -190.19991 -190.19991 65000 -11269.426 -11269.426 -11412.594 -11412.594 276.96812 276.96812 66673.682 66673.682 -184.89397 -184.89397 Loop time of 48.863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.573 hours/ns, 20.465 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.506 | 48.506 | 48.506 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092766 | 0.092766 | 0.092766 | 0.0 | 0.19 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23418 | 0.23418 | 0.23418 | 0.0 | 0.48 Other | | 0.02983 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58644e+06 ave 1.58644e+06 max 1.58644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586444 Ave neighs/atom = 396.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842544430821, Press = 0.0260097855222939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11269.426 -11269.426 -11412.594 -11412.594 276.96812 276.96812 66673.682 66673.682 -184.89397 -184.89397 66000 -11268.516 -11268.516 -11408.673 -11408.673 271.14359 271.14359 66683.752 66683.752 -146.056 -146.056 Loop time of 51.2938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.248 hours/ns, 19.496 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.855 | 50.855 | 50.855 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.21 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.30294 | 0.30294 | 0.30294 | 0.0 | 0.59 Other | | 0.02946 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58637e+06 ave 1.58637e+06 max 1.58637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586374 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.850252980025, Press = 0.00864725708238205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11268.516 -11268.516 -11408.673 -11408.673 271.14359 271.14359 66683.752 66683.752 -146.056 -146.056 67000 -11268.488 -11268.488 -11408.311 -11408.311 270.49779 270.49779 66693.607 66693.607 -259.46491 -259.46491 Loop time of 46.5046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.858 ns/day, 12.918 hours/ns, 21.503 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.138 | 46.138 | 46.138 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23276 | 0.23276 | 0.23276 | 0.0 | 0.50 Other | | 0.02962 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58673e+06 ave 1.58673e+06 max 1.58673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586726 Ave neighs/atom = 396.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.844019655891, Press = 0.103808014938118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11268.488 -11268.488 -11408.311 -11408.311 270.49779 270.49779 66693.607 66693.607 -259.46491 -259.46491 68000 -11266.516 -11266.516 -11408.795 -11408.795 275.24906 275.24906 66714.543 66714.543 -475.50029 -475.50029 Loop time of 49.7924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.831 hours/ns, 20.083 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.345 | 49.345 | 49.345 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12043 | 0.12043 | 0.12043 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28506 | 0.28506 | 0.28506 | 0.0 | 0.57 Other | | 0.0415 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58602e+06 ave 1.58602e+06 max 1.58602e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586018 Ave neighs/atom = 396.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.831521711125, Press = 0.30739904219376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11266.516 -11266.516 -11408.795 -11408.795 275.24906 275.24906 66714.543 66714.543 -475.50029 -475.50029 69000 -11265.073 -11265.073 -11408.833 -11408.833 278.11384 278.11384 66711.489 66711.489 -422.17964 -422.17964 Loop time of 48.9692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.603 hours/ns, 20.421 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.616 | 48.616 | 48.616 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09237 | 0.09237 | 0.09237 | 0.0 | 0.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23143 | 0.23143 | 0.23143 | 0.0 | 0.47 Other | | 0.02948 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58486e+06 ave 1.58486e+06 max 1.58486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584862 Ave neighs/atom = 396.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832794961431, Press = 0.489558145114927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11265.073 -11265.073 -11408.833 -11408.833 278.11384 278.11384 66711.489 66711.489 -422.17964 -422.17964 70000 -11268.762 -11268.762 -11408.255 -11408.255 269.85873 269.85873 66682.425 66682.425 -147.46176 -147.46176 Loop time of 46.8258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.007 hours/ns, 21.356 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.446 | 46.446 | 46.446 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093016 | 0.093016 | 0.093016 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25784 | 0.25784 | 0.25784 | 0.0 | 0.55 Other | | 0.02934 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58524e+06 ave 1.58524e+06 max 1.58524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585236 Ave neighs/atom = 396.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.866237261808, Press = 0.533325137220549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11268.762 -11268.762 -11408.255 -11408.255 269.85873 269.85873 66682.425 66682.425 -147.46176 -147.46176 71000 -11266.629 -11266.629 -11408.588 -11408.588 274.63003 274.63003 66669.441 66669.441 36.460292 36.460292 Loop time of 48.2854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.789 ns/day, 13.413 hours/ns, 20.710 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.905 | 47.905 | 47.905 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10589 | 0.10589 | 0.10589 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23223 | 0.23223 | 0.23223 | 0.0 | 0.48 Other | | 0.04253 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58575e+06 ave 1.58575e+06 max 1.58575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585748 Ave neighs/atom = 396.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.872025356263, Press = 0.337050194778894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11266.629 -11266.629 -11408.588 -11408.588 274.63003 274.63003 66669.441 66669.441 36.460292 36.460292 72000 -11270.433 -11270.433 -11410.263 -11410.263 270.51116 270.51116 66649.832 66649.832 119.02602 119.02602 Loop time of 47.3716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.159 hours/ns, 21.110 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.992 | 46.992 | 46.992 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24507 | 0.24507 | 0.24507 | 0.0 | 0.52 Other | | 0.02933 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58712e+06 ave 1.58712e+06 max 1.58712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587118 Ave neighs/atom = 396.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84631597182, Press = 0.11876172815866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11270.433 -11270.433 -11410.263 -11410.263 270.51116 270.51116 66649.832 66649.832 119.02602 119.02602 73000 -11265.656 -11265.656 -11408.261 -11408.261 275.87882 275.87882 66656.141 66656.141 180.07493 180.07493 Loop time of 49.4669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.747 ns/day, 13.741 hours/ns, 20.216 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.079 | 49.079 | 49.079 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093827 | 0.093827 | 0.093827 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26455 | 0.26455 | 0.26455 | 0.0 | 0.53 Other | | 0.02986 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58788e+06 ave 1.58788e+06 max 1.58788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587876 Ave neighs/atom = 396.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.86207402712, Press = 0.0682526331820694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11265.656 -11265.656 -11408.261 -11408.261 275.87882 275.87882 66656.141 66656.141 180.07493 180.07493 74000 -11273.339 -11273.339 -11413.552 -11413.552 271.25226 271.25226 66619.999 66619.999 316.84234 316.84234 Loop time of 50.2853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.968 hours/ns, 19.887 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.903 | 49.903 | 49.903 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.24789 | 0.24789 | 0.24789 | 0.0 | 0.49 Other | | 0.02996 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58813e+06 ave 1.58813e+06 max 1.58813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588130 Ave neighs/atom = 397.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.854393841777, Press = 0.0609114014545629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11273.339 -11273.339 -11413.552 -11413.552 271.25226 271.25226 66619.999 66619.999 316.84234 316.84234 75000 -11265.604 -11265.604 -11407.644 -11407.644 274.78443 274.78443 66566.222 66566.222 1209.5286 1209.5286 Loop time of 43.6944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.137 hours/ns, 22.886 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.339 | 43.339 | 43.339 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095674 | 0.095674 | 0.095674 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.22975 | 0.22975 | 0.22975 | 0.0 | 0.53 Other | | 0.03001 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58872e+06 ave 1.58872e+06 max 1.58872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588718 Ave neighs/atom = 397.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.844599793765, Press = 0.130262859869288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -11265.604 -11265.604 -11407.644 -11407.644 274.78443 274.78443 66566.222 66566.222 1209.5286 1209.5286 76000 -11270.98 -11270.98 -11410.648 -11410.648 270.19702 270.19702 66539.52 66539.52 1367.3671 1367.3671 Loop time of 50.0617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.906 hours/ns, 19.975 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.663 | 49.663 | 49.663 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11914 | 0.11914 | 0.11914 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24974 | 0.24974 | 0.24974 | 0.0 | 0.50 Other | | 0.02992 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59124e+06 ave 1.59124e+06 max 1.59124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591236 Ave neighs/atom = 397.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841128243008, Press = 0.0296447400988558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -11270.98 -11270.98 -11410.648 -11410.648 270.19702 270.19702 66539.52 66539.52 1367.3671 1367.3671 77000 -11266.18 -11266.18 -11407.012 -11407.012 272.44849 272.44849 66605.612 66605.612 785.56737 785.56737 Loop time of 47.1386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.094 hours/ns, 21.214 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.712 | 46.712 | 46.712 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29187 | 0.29187 | 0.29187 | 0.0 | 0.62 Other | | 0.02992 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59148e+06 ave 1.59148e+06 max 1.59148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591484 Ave neighs/atom = 397.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.825834152693, Press = -0.0255949429679402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -11266.18 -11266.18 -11407.012 -11407.012 272.44849 272.44849 66605.612 66605.612 785.56737 785.56737 78000 -11270.661 -11270.661 -11409.787 -11409.787 269.14767 269.14767 66616.669 66616.669 505.79817 505.79817 Loop time of 46.4285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.897 hours/ns, 21.538 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.054 | 46.054 | 46.054 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23885 | 0.23885 | 0.23885 | 0.0 | 0.51 Other | | 0.02954 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58927e+06 ave 1.58927e+06 max 1.58927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589266 Ave neighs/atom = 397.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832346546654, Press = -0.090800176620501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -11270.661 -11270.661 -11409.787 -11409.787 269.14767 269.14767 66616.669 66616.669 505.79817 505.79817 79000 -11267.04 -11267.04 -11407.988 -11407.988 272.67345 272.67345 66649.155 66649.155 254.23607 254.23607 Loop time of 47.7948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.276 hours/ns, 20.923 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.417 | 47.417 | 47.417 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10603 | 0.10603 | 0.10603 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24208 | 0.24208 | 0.24208 | 0.0 | 0.51 Other | | 0.02948 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58908e+06 ave 1.58908e+06 max 1.58908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589080 Ave neighs/atom = 397.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.858117908625, Press = -0.0981678207913957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -11267.04 -11267.04 -11407.988 -11407.988 272.67345 272.67345 66649.155 66649.155 254.23607 254.23607 80000 -11267.394 -11267.394 -11406.62 -11406.62 269.34253 269.34253 66656.349 66656.349 202.13027 202.13027 Loop time of 48.4182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.449 hours/ns, 20.653 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.042 | 48.042 | 48.042 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092617 | 0.092617 | 0.092617 | 0.0 | 0.19 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.25389 | 0.25389 | 0.25389 | 0.0 | 0.52 Other | | 0.02949 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58808e+06 ave 1.58808e+06 max 1.58808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588080 Ave neighs/atom = 397.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.863100571898, Press = -0.0822162501177679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -11267.394 -11267.394 -11406.62 -11406.62 269.34253 269.34253 66656.349 66656.349 202.13027 202.13027 81000 -11266.914 -11266.914 -11406.937 -11406.937 270.8837 270.8837 66662.554 66662.554 143.6843 143.6843 Loop time of 44.5458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.374 hours/ns, 22.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.186 | 44.186 | 44.186 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093678 | 0.093678 | 0.093678 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.23559 | 0.23559 | 0.23559 | 0.0 | 0.53 Other | | 0.03012 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58783e+06 ave 1.58783e+06 max 1.58783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587826 Ave neighs/atom = 396.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893617895791, Press = -0.0911796682245043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -11266.914 -11266.914 -11406.937 -11406.937 270.8837 270.8837 66662.554 66662.554 143.6843 143.6843 82000 -11269.414 -11269.414 -11410.308 -11410.308 272.5682 272.5682 66659.14 66659.14 42.570256 42.570256 Loop time of 40.9759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.382 hours/ns, 24.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.641 | 40.641 | 40.641 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087294 | 0.087294 | 0.087294 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21934 | 0.21934 | 0.21934 | 0.0 | 0.54 Other | | 0.02795 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58768e+06 ave 1.58768e+06 max 1.58768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587678 Ave neighs/atom = 396.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.898093851325, Press = -0.0995914389674458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -11269.414 -11269.414 -11410.308 -11410.308 272.5682 272.5682 66659.14 66659.14 42.570256 42.570256 83000 -11269.22 -11269.22 -11409.317 -11409.317 271.0264 271.0264 66676.662 66676.662 -102.72836 -102.72836 Loop time of 41.542 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.205 | 41.205 | 41.205 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087566 | 0.087566 | 0.087566 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22114 | 0.22114 | 0.22114 | 0.0 | 0.53 Other | | 0.02796 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58772e+06 ave 1.58772e+06 max 1.58772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587724 Ave neighs/atom = 396.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91722149598, Press = -0.239658619077618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -11269.22 -11269.22 -11409.317 -11409.317 271.0264 271.0264 66676.662 66676.662 -102.72836 -102.72836 84000 -11269.86 -11269.86 -11409.637 -11409.637 270.40772 270.40772 66695.414 66695.414 -330.34766 -330.34766 Loop time of 40.8926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.359 hours/ns, 24.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.558 | 40.558 | 40.558 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087388 | 0.087388 | 0.087388 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21971 | 0.21971 | 0.21971 | 0.0 | 0.54 Other | | 0.02771 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58657e+06 ave 1.58657e+06 max 1.58657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586574 Ave neighs/atom = 396.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923722996452, Press = -0.296930313712658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -11269.86 -11269.86 -11409.637 -11409.637 270.40772 270.40772 66695.414 66695.414 -330.34766 -330.34766 85000 -11265.685 -11265.685 -11407.367 -11407.367 274.09376 274.09376 66734.066 66734.066 -661.85905 -661.85905 Loop time of 40.7773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.327 hours/ns, 24.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.446 | 40.446 | 40.446 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08639 | 0.08639 | 0.08639 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2178 | 0.2178 | 0.2178 | 0.0 | 0.53 Other | | 0.02726 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58572e+06 ave 1.58572e+06 max 1.58572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585718 Ave neighs/atom = 396.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932991498285, Press = -0.375318464273052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -11265.685 -11265.685 -11407.367 -11407.367 274.09376 274.09376 66734.066 66734.066 -661.85905 -661.85905 86000 -11273.224 -11273.224 -11409.642 -11409.642 263.9105 263.9105 66739.239 66739.239 -884.99866 -884.99866 Loop time of 40.96 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.378 hours/ns, 24.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.626 | 40.626 | 40.626 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087868 | 0.087868 | 0.087868 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21871 | 0.21871 | 0.21871 | 0.0 | 0.53 Other | | 0.02747 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58479e+06 ave 1.58479e+06 max 1.58479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584788 Ave neighs/atom = 396.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.925250591414, Press = -0.391284046350051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -11273.224 -11273.224 -11409.642 -11409.642 263.9105 263.9105 66739.239 66739.239 -884.99866 -884.99866 87000 -11266.044 -11266.044 -11406.798 -11406.798 272.29815 272.29815 66757.367 66757.367 -896.88988 -896.88988 Loop time of 41.2548 on 1 procs for 1000 steps with 4000 atoms Performance: 2.094 ns/day, 11.460 hours/ns, 24.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.913 | 40.913 | 40.913 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088254 | 0.088254 | 0.088254 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22361 | 0.22361 | 0.22361 | 0.0 | 0.54 Other | | 0.02958 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58431e+06 ave 1.58431e+06 max 1.58431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584312 Ave neighs/atom = 396.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.907081353338, Press = -0.232766357131308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -11266.044 -11266.044 -11406.798 -11406.798 272.29815 272.29815 66757.367 66757.367 -896.88988 -896.88988 88000 -11268.042 -11268.042 -11411.032 -11411.032 276.6238 276.6238 66705.153 66705.153 -456.55038 -456.55038 Loop time of 40.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 2.132 ns/day, 11.256 hours/ns, 24.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.189 | 40.189 | 40.189 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086769 | 0.086769 | 0.086769 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21722 | 0.21722 | 0.21722 | 0.0 | 0.54 Other | | 0.02732 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58339e+06 ave 1.58339e+06 max 1.58339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583392 Ave neighs/atom = 395.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911617493504, Press = -0.11556574562905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -11268.042 -11268.042 -11411.032 -11411.032 276.6238 276.6238 66705.153 66705.153 -456.55038 -456.55038 89000 -11266.796 -11266.796 -11409.359 -11409.359 275.79878 275.79878 66705.277 66705.277 -379.57494 -379.57494 Loop time of 40.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.322 hours/ns, 24.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.426 | 40.426 | 40.426 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086931 | 0.086931 | 0.086931 | 0.0 | 0.21 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.21812 | 0.21812 | 0.21812 | 0.0 | 0.54 Other | | 0.02736 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58507e+06 ave 1.58507e+06 max 1.58507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585074 Ave neighs/atom = 396.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.940284654173, Press = -0.0647324993602695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -11266.796 -11266.796 -11409.359 -11409.359 275.79878 275.79878 66705.277 66705.277 -379.57494 -379.57494 90000 -11267.334 -11267.334 -11407.04 -11407.04 270.27064 270.27064 66704.341 66704.341 -329.56599 -329.56599 Loop time of 41.4766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.083 ns/day, 11.521 hours/ns, 24.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.139 | 41.139 | 41.139 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087543 | 0.087543 | 0.087543 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22126 | 0.22126 | 0.22126 | 0.0 | 0.53 Other | | 0.0292 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5853e+06 ave 1.5853e+06 max 1.5853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585302 Ave neighs/atom = 396.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.949485341191, Press = 0.00649628526972543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -11267.334 -11267.334 -11407.04 -11407.04 270.27064 270.27064 66704.341 66704.341 -329.56599 -329.56599 91000 -11268.887 -11268.887 -11408.376 -11408.376 269.85057 269.85057 66734.723 66734.723 -731.43015 -731.43015 Loop time of 40.6697 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.297 hours/ns, 24.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.337 | 40.337 | 40.337 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087019 | 0.087019 | 0.087019 | 0.0 | 0.21 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.21872 | 0.21872 | 0.21872 | 0.0 | 0.54 Other | | 0.02724 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58578e+06 ave 1.58578e+06 max 1.58578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585778 Ave neighs/atom = 396.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 66666.7807776337 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0