# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0687795192003255*${_u_distance} variable latticeconst_converted equal 4.0687795192003255*1 lattice fcc ${latticeconst_converted} lattice fcc 4.06877951920033 Lattice spacing in x,y,z = 4.06878 4.06878 4.06878 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.6878 40.6878 40.6878) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000504971 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 kim_interactions Au #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 pair_coeff * * Au #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67358.5097586776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67358.5097586776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67358.5097586776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67358.5097586776/(1*1*${_u_distance}) variable V0_metal equal 67358.5097586776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67358.5097586776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67358.5097586776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15557.285 -15557.285 -15698.48 -15698.48 273.15 273.15 67358.51 67358.51 2238.9312 2238.9312 1000 -15402.238 -15402.238 -15549.44 -15549.44 284.77172 284.77172 67582.191 67582.191 -352.98585 -352.98585 Loop time of 6.0378 on 1 procs for 1000 steps with 4000 atoms Performance: 14.310 ns/day, 1.677 hours/ns, 165.623 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8328 | 5.8328 | 5.8328 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048062 | 0.048062 | 0.048062 | 0.0 | 0.80 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14146 | 0.14146 | 0.14146 | 0.0 | 2.34 Other | | 0.01544 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15402.238 -15402.238 -15549.44 -15549.44 284.77172 284.77172 67582.191 67582.191 -352.98585 -352.98585 2000 -15417.327 -15417.327 -15559.456 -15559.456 274.95911 274.95911 67534.936 67534.936 397.17712 397.17712 Loop time of 7.83023 on 1 procs for 1000 steps with 4000 atoms Performance: 11.034 ns/day, 2.175 hours/ns, 127.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6334 | 7.6334 | 7.6334 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035341 | 0.035341 | 0.035341 | 0.0 | 0.45 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14552 | 0.14552 | 0.14552 | 0.0 | 1.86 Other | | 0.01594 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377434 ave 377434 max 377434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377434 Ave neighs/atom = 94.3585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15417.327 -15417.327 -15559.456 -15559.456 274.95911 274.95911 67534.936 67534.936 397.17712 397.17712 3000 -15413.417 -15413.417 -15556.151 -15556.151 276.12809 276.12809 67524.469 67524.469 733.97923 733.97923 Loop time of 8.01418 on 1 procs for 1000 steps with 4000 atoms Performance: 10.781 ns/day, 2.226 hours/ns, 124.779 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8147 | 7.8147 | 7.8147 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035899 | 0.035899 | 0.035899 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14731 | 0.14731 | 0.14731 | 0.0 | 1.84 Other | | 0.01624 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375546 ave 375546 max 375546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375546 Ave neighs/atom = 93.8865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15413.417 -15413.417 -15556.151 -15556.151 276.12809 276.12809 67524.469 67524.469 733.97923 733.97923 4000 -15412.761 -15412.761 -15554.533 -15554.533 274.26601 274.26601 67489.797 67489.797 1841.959 1841.959 Loop time of 6.99382 on 1 procs for 1000 steps with 4000 atoms Performance: 12.354 ns/day, 1.943 hours/ns, 142.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8103 | 6.8103 | 6.8103 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032503 | 0.032503 | 0.032503 | 0.0 | 0.46 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.13687 | 0.13687 | 0.13687 | 0.0 | 1.96 Other | | 0.01411 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376918 ave 376918 max 376918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376918 Ave neighs/atom = 94.2295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15412.761 -15412.761 -15554.533 -15554.533 274.26601 274.26601 67489.797 67489.797 1841.959 1841.959 5000 -15413.809 -15413.809 -15556.16 -15556.16 275.3865 275.3865 67484.579 67484.579 1976.4346 1976.4346 Loop time of 7.07814 on 1 procs for 1000 steps with 4000 atoms Performance: 12.207 ns/day, 1.966 hours/ns, 141.280 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8924 | 6.8924 | 6.8924 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032328 | 0.032328 | 0.032328 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13921 | 0.13921 | 0.13921 | 0.0 | 1.97 Other | | 0.01416 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377406 ave 377406 max 377406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377406 Ave neighs/atom = 94.3515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.484853368909, Press = -291.018799903779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15413.809 -15413.809 -15556.16 -15556.16 275.3865 275.3865 67484.579 67484.579 1976.4346 1976.4346 6000 -15414.415 -15414.415 -15557.163 -15557.163 276.15679 276.15679 67548.924 67548.924 105.18088 105.18088 Loop time of 6.66932 on 1 procs for 1000 steps with 4000 atoms Performance: 12.955 ns/day, 1.853 hours/ns, 149.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4872 | 6.4872 | 6.4872 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030835 | 0.030835 | 0.030835 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13765 | 0.13765 | 0.13765 | 0.0 | 2.06 Other | | 0.0136 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377256 ave 377256 max 377256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377256 Ave neighs/atom = 94.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.510759076891, Press = -31.2669448696478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15414.415 -15414.415 -15557.163 -15557.163 276.15679 276.15679 67548.924 67548.924 105.18088 105.18088 7000 -15413.682 -15413.682 -15554.966 -15554.966 273.32238 273.32238 67551.432 67551.432 91.642822 91.642822 Loop time of 6.86254 on 1 procs for 1000 steps with 4000 atoms Performance: 12.590 ns/day, 1.906 hours/ns, 145.719 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6783 | 6.6783 | 6.6783 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031581 | 0.031581 | 0.031581 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.13879 | 0.13879 | 0.13879 | 0.0 | 2.02 Other | | 0.01382 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375940 ave 375940 max 375940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375940 Ave neighs/atom = 93.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.11095938609, Press = -20.1289546963017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15413.682 -15413.682 -15554.966 -15554.966 273.32238 273.32238 67551.432 67551.432 91.642822 91.642822 8000 -15417.729 -15417.729 -15554.664 -15554.664 264.91096 264.91096 67556.235 67556.235 -196.41794 -196.41794 Loop time of 12.2062 on 1 procs for 1000 steps with 4000 atoms Performance: 7.078 ns/day, 3.391 hours/ns, 81.925 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.82 | 11.82 | 11.82 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054916 | 0.054916 | 0.054916 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27477 | 0.27477 | 0.27477 | 0.0 | 2.25 Other | | 0.05659 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376830 ave 376830 max 376830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376830 Ave neighs/atom = 94.2075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.32272497679, Press = -12.7964468164837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15417.729 -15417.729 -15554.664 -15554.664 264.91096 264.91096 67556.235 67556.235 -196.41794 -196.41794 9000 -15412.064 -15412.064 -15552.729 -15552.729 272.12513 272.12513 67545.103 67545.103 367.82536 367.82536 Loop time of 13.9909 on 1 procs for 1000 steps with 4000 atoms Performance: 6.175 ns/day, 3.886 hours/ns, 71.475 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.595 | 13.595 | 13.595 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088106 | 0.088106 | 0.088106 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28953 | 0.28953 | 0.28953 | 0.0 | 2.07 Other | | 0.0179 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376636 ave 376636 max 376636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376636 Ave neighs/atom = 94.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.313701324817, Press = -9.69679466299843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15412.064 -15412.064 -15552.729 -15552.729 272.12513 272.12513 67545.103 67545.103 367.82536 367.82536 10000 -15413.454 -15413.454 -15555.052 -15555.052 273.93208 273.93208 67560.179 67560.179 -125.49566 -125.49566 Loop time of 13.7245 on 1 procs for 1000 steps with 4000 atoms Performance: 6.295 ns/day, 3.812 hours/ns, 72.862 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077813 | 0.077813 | 0.077813 | 0.0 | 0.57 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.23368 | 0.23368 | 0.23368 | 0.0 | 1.70 Other | | 0.03066 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376822 ave 376822 max 376822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376822 Ave neighs/atom = 94.2055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.2023335364, Press = -9.44046966868796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15413.454 -15413.454 -15555.052 -15555.052 273.93208 273.93208 67560.179 67560.179 -125.49566 -125.49566 11000 -15411.116 -15411.116 -15553.594 -15553.594 275.63307 275.63307 67521.346 67521.346 977.61875 977.61875 Loop time of 13.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.109 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.166 | 13.166 | 13.166 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064545 | 0.064545 | 0.064545 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23199 | 0.23199 | 0.23199 | 0.0 | 1.72 Other | | 0.03079 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376206 ave 376206 max 376206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376206 Ave neighs/atom = 94.0515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.309750044983, Press = -5.36285925271985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15411.116 -15411.116 -15553.594 -15553.594 275.63307 275.63307 67521.346 67521.346 977.61875 977.61875 12000 -15417.806 -15417.806 -15558.269 -15558.269 271.73609 271.73609 67500.294 67500.294 1285.696 1285.696 Loop time of 13.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 6.474 ns/day, 3.707 hours/ns, 74.930 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.947 | 12.947 | 12.947 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057279 | 0.057279 | 0.057279 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31097 | 0.31097 | 0.31097 | 0.0 | 2.33 Other | | 0.03077 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377224 ave 377224 max 377224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377224 Ave neighs/atom = 94.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.314004856574, Press = -2.85226058112396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15417.806 -15417.806 -15558.269 -15558.269 271.73609 271.73609 67500.294 67500.294 1285.696 1285.696 13000 -15412.647 -15412.647 -15554.435 -15554.435 274.29802 274.29802 67586.396 67586.396 -723.61764 -723.61764 Loop time of 13.3923 on 1 procs for 1000 steps with 4000 atoms Performance: 6.451 ns/day, 3.720 hours/ns, 74.670 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.11 | 13.11 | 13.11 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03817 | 0.03817 | 0.03817 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2272 | 0.2272 | 0.2272 | 0.0 | 1.70 Other | | 0.01736 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376948 ave 376948 max 376948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376948 Ave neighs/atom = 94.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.156110702286, Press = -1.57789755063994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15412.647 -15412.647 -15554.435 -15554.435 274.29802 274.29802 67586.396 67586.396 -723.61764 -723.61764 14000 -15416.414 -15416.414 -15556.25 -15556.25 270.52194 270.52194 67587.748 67587.748 -1187.9889 -1187.9889 Loop time of 12.7018 on 1 procs for 1000 steps with 4000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.729 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.341 | 12.341 | 12.341 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078062 | 0.078062 | 0.078062 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25248 | 0.25248 | 0.25248 | 0.0 | 1.99 Other | | 0.03077 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376056 ave 376056 max 376056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376056 Ave neighs/atom = 94.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.083044578736, Press = -2.82035614924425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15416.414 -15416.414 -15556.25 -15556.25 270.52194 270.52194 67587.748 67587.748 -1187.9889 -1187.9889 15000 -15413.436 -15413.436 -15555.207 -15555.207 274.26562 274.26562 67602.332 67602.332 -1332.5354 -1332.5354 Loop time of 12.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 6.931 ns/day, 3.463 hours/ns, 80.216 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.2 | 12.2 | 12.2 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064162 | 0.064162 | 0.064162 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18519 | 0.18519 | 0.18519 | 0.0 | 1.49 Other | | 0.01747 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376064 ave 376064 max 376064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376064 Ave neighs/atom = 94.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.079876169384, Press = -4.87972155497952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15413.436 -15413.436 -15555.207 -15555.207 274.26562 274.26562 67602.332 67602.332 -1332.5354 -1332.5354 16000 -15411.506 -15411.506 -15554.901 -15554.901 277.4064 277.4064 67571.748 67571.748 -331.19856 -331.19856 Loop time of 13.8602 on 1 procs for 1000 steps with 4000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.149 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.536 | 13.536 | 13.536 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051207 | 0.051207 | 0.051207 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21646 | 0.21646 | 0.21646 | 0.0 | 1.56 Other | | 0.05661 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375588 ave 375588 max 375588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375588 Ave neighs/atom = 93.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.142932234145, Press = -5.35330409236698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15411.506 -15411.506 -15554.901 -15554.901 277.4064 277.4064 67571.748 67571.748 -331.19856 -331.19856 17000 -15418.214 -15418.214 -15556.987 -15556.987 268.46608 268.46608 67537.888 67537.888 369.35859 369.35859 Loop time of 11.73 on 1 procs for 1000 steps with 4000 atoms Performance: 7.366 ns/day, 3.258 hours/ns, 85.252 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038583 | 0.038583 | 0.038583 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17365 | 0.17365 | 0.17365 | 0.0 | 1.48 Other | | 0.04983 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376040 ave 376040 max 376040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376040 Ave neighs/atom = 94.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.114649219301, Press = -5.27610006539314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15418.214 -15418.214 -15556.987 -15556.987 268.46608 268.46608 67537.888 67537.888 369.35859 369.35859 18000 -15413.589 -15413.589 -15553.245 -15553.245 270.1731 270.1731 67568.241 67568.241 -288.06764 -288.06764 Loop time of 12.6705 on 1 procs for 1000 steps with 4000 atoms Performance: 6.819 ns/day, 3.520 hours/ns, 78.924 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.341 | 12.341 | 12.341 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06364 | 0.06364 | 0.06364 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23546 | 0.23546 | 0.23546 | 0.0 | 1.86 Other | | 0.03015 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376564 ave 376564 max 376564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376564 Ave neighs/atom = 94.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.963562485541, Press = -5.44129503837063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15413.589 -15413.589 -15553.245 -15553.245 270.1731 270.1731 67568.241 67568.241 -288.06764 -288.06764 19000 -15420.149 -15420.149 -15556.144 -15556.144 263.09075 263.09075 67540.795 67540.795 287.31528 287.31528 Loop time of 11.8913 on 1 procs for 1000 steps with 4000 atoms Performance: 7.266 ns/day, 3.303 hours/ns, 84.095 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.614 | 11.614 | 11.614 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06413 | 0.06413 | 0.06413 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18651 | 0.18651 | 0.18651 | 0.0 | 1.57 Other | | 0.02672 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376862 ave 376862 max 376862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376862 Ave neighs/atom = 94.2155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.984436781579, Press = -3.58344922298694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15420.149 -15420.149 -15556.144 -15556.144 263.09075 263.09075 67540.795 67540.795 287.31528 287.31528 20000 -15414.419 -15414.419 -15558.552 -15558.552 278.83461 278.83461 67554.298 67554.298 -209.48959 -209.48959 Loop time of 12.5306 on 1 procs for 1000 steps with 4000 atoms Performance: 6.895 ns/day, 3.481 hours/ns, 79.805 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.251 | 12.251 | 12.251 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064289 | 0.064289 | 0.064289 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 1.58 Other | | 0.01743 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376758 ave 376758 max 376758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376758 Ave neighs/atom = 94.1895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.930227787737, Press = -1.6057227699013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15414.419 -15414.419 -15558.552 -15558.552 278.83461 278.83461 67554.298 67554.298 -209.48959 -209.48959 21000 -15409.132 -15409.132 -15556.27 -15556.27 284.64783 284.64783 67550.845 67550.845 -41.962486 -41.962486 Loop time of 12.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 7.112 ns/day, 3.375 hours/ns, 82.313 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.819 | 11.819 | 11.819 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052253 | 0.052253 | 0.052253 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25988 | 0.25988 | 0.25988 | 0.0 | 2.14 Other | | 0.01735 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376160 ave 376160 max 376160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376160 Ave neighs/atom = 94.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.996895488641, Press = -2.76910188100707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15409.132 -15409.132 -15556.27 -15556.27 284.64783 284.64783 67550.845 67550.845 -41.962486 -41.962486 22000 -15413 -15413 -15554.198 -15554.198 273.15771 273.15771 67595.079 67595.079 -1101.8759 -1101.8759 Loop time of 13.7953 on 1 procs for 1000 steps with 4000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.489 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.414 | 13.414 | 13.414 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051041 | 0.051041 | 0.051041 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27395 | 0.27395 | 0.27395 | 0.0 | 1.99 Other | | 0.05625 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376480 ave 376480 max 376480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376480 Ave neighs/atom = 94.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.994870437757, Press = -4.15111453502084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15413 -15413 -15554.198 -15554.198 273.15771 273.15771 67595.079 67595.079 -1101.8759 -1101.8759 23000 -15415.605 -15415.605 -15555 -15555 269.66826 269.66826 67584.63 67584.63 -862.00249 -862.00249 Loop time of 11.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 7.602 ns/day, 3.157 hours/ns, 87.992 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051223 | 0.051223 | 0.051223 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24217 | 0.24217 | 0.24217 | 0.0 | 2.13 Other | | 0.01726 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376656 ave 376656 max 376656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376656 Ave neighs/atom = 94.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.07488809666, Press = -4.45462940541584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15415.605 -15415.605 -15555 -15555 269.66826 269.66826 67584.63 67584.63 -862.00249 -862.00249 24000 -15413.096 -15413.096 -15556.365 -15556.365 277.16336 277.16336 67554.785 67554.785 -14.278268 -14.278268 Loop time of 16.7827 on 1 procs for 1000 steps with 4000 atoms Performance: 5.148 ns/day, 4.662 hours/ns, 59.585 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.309 | 16.309 | 16.309 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10265 | 0.10265 | 0.10265 | 0.0 | 0.61 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32491 | 0.32491 | 0.32491 | 0.0 | 1.94 Other | | 0.04658 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375936 ave 375936 max 375936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375936 Ave neighs/atom = 93.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.07448865873, Press = -3.47376022399496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15413.096 -15413.096 -15556.365 -15556.365 277.16336 277.16336 67554.785 67554.785 -14.278268 -14.278268 25000 -15416.034 -15416.034 -15554.953 -15554.953 268.74853 268.74853 67530.971 67530.971 629.52657 629.52657 Loop time of 15.9741 on 1 procs for 1000 steps with 4000 atoms Performance: 5.409 ns/day, 4.437 hours/ns, 62.602 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.622 | 15.622 | 15.622 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053168 | 0.053168 | 0.053168 | 0.0 | 0.33 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.2498 | 0.2498 | 0.2498 | 0.0 | 1.56 Other | | 0.04872 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376248 ave 376248 max 376248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376248 Ave neighs/atom = 94.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.05099530424, Press = -2.5385179908913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15416.034 -15416.034 -15554.953 -15554.953 268.74853 268.74853 67530.971 67530.971 629.52657 629.52657 26000 -15416.319 -15416.319 -15555.003 -15555.003 268.29443 268.29443 67530.057 67530.057 700.37697 700.37697 Loop time of 17.9409 on 1 procs for 1000 steps with 4000 atoms Performance: 4.816 ns/day, 4.984 hours/ns, 55.739 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.431 | 17.431 | 17.431 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039186 | 0.039186 | 0.039186 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44702 | 0.44702 | 0.44702 | 0.0 | 2.49 Other | | 0.02318 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376866 ave 376866 max 376866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376866 Ave neighs/atom = 94.2165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.023823220585, Press = -1.85899221653323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15416.319 -15416.319 -15555.003 -15555.003 268.29443 268.29443 67530.057 67530.057 700.37697 700.37697 27000 -15410.951 -15410.951 -15554.301 -15554.301 277.31993 277.31993 67565.802 67565.802 -213.68794 -213.68794 Loop time of 17.8273 on 1 procs for 1000 steps with 4000 atoms Performance: 4.847 ns/day, 4.952 hours/ns, 56.094 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.281 | 17.281 | 17.281 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060511 | 0.060511 | 0.060511 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38736 | 0.38736 | 0.38736 | 0.0 | 2.17 Other | | 0.0987 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376696 ave 376696 max 376696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376696 Ave neighs/atom = 94.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.997606814464, Press = -1.58630247922733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15410.951 -15410.951 -15554.301 -15554.301 277.31993 277.31993 67565.802 67565.802 -213.68794 -213.68794 28000 -15416.536 -15416.536 -15555.335 -15555.335 268.51695 268.51695 67567.954 67567.954 -381.07778 -381.07778 Loop time of 21.7259 on 1 procs for 1000 steps with 4000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.028 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.156 | 21.156 | 21.156 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08385 | 0.08385 | 0.08385 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.44292 | 0.44292 | 0.44292 | 0.0 | 2.04 Other | | 0.04358 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376520 ave 376520 max 376520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376520 Ave neighs/atom = 94.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991886801329, Press = -2.18936174326903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15416.536 -15416.536 -15555.335 -15555.335 268.51695 268.51695 67567.954 67567.954 -381.07778 -381.07778 29000 -15414.086 -15414.086 -15554.635 -15554.635 271.90096 271.90096 67590.186 67590.186 -929.2736 -929.2736 Loop time of 20.0682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.830 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.611 | 19.611 | 19.611 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051927 | 0.051927 | 0.051927 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38789 | 0.38789 | 0.38789 | 0.0 | 1.93 Other | | 0.0177 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376178 ave 376178 max 376178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376178 Ave neighs/atom = 94.0445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.992063148135, Press = -2.26132814175582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15414.086 -15414.086 -15554.635 -15554.635 271.90096 271.90096 67590.186 67590.186 -929.2736 -929.2736 30000 -15408.576 -15408.576 -15552.48 -15552.48 278.39114 278.39114 67618.548 67618.548 -1491.6076 -1491.6076 Loop time of 18.7075 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.455 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.173 | 18.173 | 18.173 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15819 | 0.15819 | 0.15819 | 0.0 | 0.85 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2882 | 0.2882 | 0.2882 | 0.0 | 1.54 Other | | 0.08837 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375986 ave 375986 max 375986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375986 Ave neighs/atom = 93.9965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.061122436396, Press = -3.02204914168434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15408.576 -15408.576 -15552.48 -15552.48 278.39114 278.39114 67618.548 67618.548 -1491.6076 -1491.6076 31000 -15410.504 -15410.504 -15552.182 -15552.182 274.08528 274.08528 67568.305 67568.305 -137.29537 -137.29537 Loop time of 18.3223 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.090 hours/ns, 54.578 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.785 | 17.785 | 17.785 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11174 | 0.11174 | 0.11174 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37515 | 0.37515 | 0.37515 | 0.0 | 2.05 Other | | 0.05061 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375684 ave 375684 max 375684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375684 Ave neighs/atom = 93.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.049228622229, Press = -2.59603053788772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15410.504 -15410.504 -15552.182 -15552.182 274.08528 274.08528 67568.305 67568.305 -137.29537 -137.29537 32000 -15414.11 -15414.11 -15553.885 -15553.885 270.40382 270.40382 67574.634 67574.634 -465.58478 -465.58478 Loop time of 19.4921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.303 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.127 | 19.127 | 19.127 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066351 | 0.066351 | 0.066351 | 0.0 | 0.34 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.28148 | 0.28148 | 0.28148 | 0.0 | 1.44 Other | | 0.01766 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376782 ave 376782 max 376782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376782 Ave neighs/atom = 94.1955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.053619056272, Press = -2.41144279729055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15414.11 -15414.11 -15553.885 -15553.885 270.40382 270.40382 67574.634 67574.634 -465.58478 -465.58478 33000 -15412.232 -15412.232 -15552.968 -15552.968 272.26277 272.26277 67524.327 67524.327 848.94346 848.94346 Loop time of 20.0379 on 1 procs for 1000 steps with 4000 atoms Performance: 4.312 ns/day, 5.566 hours/ns, 49.905 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.572 | 19.572 | 19.572 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31841 | 0.31841 | 0.31841 | 0.0 | 1.59 Other | | 0.0397 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376486 ave 376486 max 376486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376486 Ave neighs/atom = 94.1215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.075357955861, Press = -3.09960534907932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15412.232 -15412.232 -15552.968 -15552.968 272.26277 272.26277 67524.327 67524.327 848.94346 848.94346 34000 -15415.4 -15415.4 -15556.695 -15556.695 273.34522 273.34522 67502.315 67502.315 1452.3665 1452.3665 Loop time of 17.9437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.730 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.359 | 17.359 | 17.359 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42464 | 0.42464 | 0.42464 | 0.0 | 2.37 Other | | 0.04962 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377836 ave 377836 max 377836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377836 Ave neighs/atom = 94.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.055448020565, Press = -2.03895508295731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15415.4 -15415.4 -15556.695 -15556.695 273.34522 273.34522 67502.315 67502.315 1452.3665 1452.3665 35000 -15412.058 -15412.058 -15553.907 -15553.907 274.41623 274.41623 67493.085 67493.085 1742.5372 1742.5372 Loop time of 18.7671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.285 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.323 | 18.323 | 18.323 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28948 | 0.28948 | 0.28948 | 0.0 | 1.54 Other | | 0.0417 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377204 ave 377204 max 377204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377204 Ave neighs/atom = 94.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.036202968391, Press = -1.63995862484659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15412.058 -15412.058 -15553.907 -15553.907 274.41623 274.41623 67493.085 67493.085 1742.5372 1742.5372 36000 -15413.7 -15413.7 -15554.401 -15554.401 272.19457 272.19457 67549.24 67549.24 12.189151 12.189151 Loop time of 18.0637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.360 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.584 | 17.584 | 17.584 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080813 | 0.080813 | 0.080813 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3506 | 0.3506 | 0.3506 | 0.0 | 1.94 Other | | 0.04855 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377976 ave 377976 max 377976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377976 Ave neighs/atom = 94.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.037818940261, Press = -0.735943791992565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15413.7 -15413.7 -15554.401 -15554.401 272.19457 272.19457 67549.24 67549.24 12.189151 12.189151 37000 -15414.401 -15414.401 -15556.246 -15556.246 274.40817 274.40817 67571.615 67571.615 -628.3911 -628.3911 Loop time of 19.0143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.592 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.542 | 18.542 | 18.542 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081706 | 0.081706 | 0.081706 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35189 | 0.35189 | 0.35189 | 0.0 | 1.85 Other | | 0.03903 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377294 ave 377294 max 377294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377294 Ave neighs/atom = 94.3235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.074072026978, Press = -1.12438542251887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15414.401 -15414.401 -15556.246 -15556.246 274.40817 274.40817 67571.615 67571.615 -628.3911 -628.3911 38000 -15413.814 -15413.814 -15554.509 -15554.509 272.18502 272.18502 67569.412 67569.412 -513.49783 -513.49783 Loop time of 18.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.746 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.748 | 17.748 | 17.748 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097624 | 0.097624 | 0.097624 | 0.0 | 0.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35011 | 0.35011 | 0.35011 | 0.0 | 1.92 Other | | 0.07073 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376462 ave 376462 max 376462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376462 Ave neighs/atom = 94.1155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.033442607127, Press = -1.32945181162674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15413.814 -15413.814 -15554.509 -15554.509 272.18502 272.18502 67569.412 67569.412 -513.49783 -513.49783 39000 -15412.623 -15412.623 -15554.92 -15554.92 275.28316 275.28316 67559.869 67559.869 -59.391998 -59.391998 Loop time of 18.5316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.962 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.924 | 17.924 | 17.924 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.56 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41208 | 0.41208 | 0.41208 | 0.0 | 2.22 Other | | 0.0918 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376700 ave 376700 max 376700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376700 Ave neighs/atom = 94.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.044618283219, Press = -1.6517290906733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15412.623 -15412.623 -15554.92 -15554.92 275.28316 275.28316 67559.869 67559.869 -59.391998 -59.391998 40000 -15416.166 -15416.166 -15558.036 -15558.036 274.4582 274.4582 67519.604 67519.604 726.52065 726.52065 Loop time of 19.6923 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.781 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.222 | 19.222 | 19.222 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096663 | 0.096663 | 0.096663 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35299 | 0.35299 | 0.35299 | 0.0 | 1.79 Other | | 0.02067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375998 ave 375998 max 375998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375998 Ave neighs/atom = 93.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.015751088516, Press = -1.8072722476297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15416.166 -15416.166 -15558.036 -15558.036 274.4582 274.4582 67519.604 67519.604 726.52065 726.52065 41000 -15416.549 -15416.549 -15556.245 -15556.245 270.25121 270.25121 67512.079 67512.079 1030.5366 1030.5366 Loop time of 17.027 on 1 procs for 1000 steps with 4000 atoms Performance: 5.074 ns/day, 4.730 hours/ns, 58.730 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.402 | 16.402 | 16.402 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087408 | 0.087408 | 0.087408 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47423 | 0.47423 | 0.47423 | 0.0 | 2.79 Other | | 0.06351 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376858 ave 376858 max 376858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376858 Ave neighs/atom = 94.2145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.020991683373, Press = -1.97553472230885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15416.549 -15416.549 -15556.245 -15556.245 270.25121 270.25121 67512.079 67512.079 1030.5366 1030.5366 42000 -15414.716 -15414.716 -15553.664 -15553.664 268.80443 268.80443 67488.71 67488.71 1927.0869 1927.0869 Loop time of 18.5645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.866 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.988 | 17.988 | 17.988 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0571 | 0.0571 | 0.0571 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50145 | 0.50145 | 0.50145 | 0.0 | 2.70 Other | | 0.01811 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376964 ave 376964 max 376964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376964 Ave neighs/atom = 94.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.968444356741, Press = -1.15581510095136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15414.716 -15414.716 -15553.664 -15553.664 268.80443 268.80443 67488.71 67488.71 1927.0869 1927.0869 43000 -15410.484 -15410.484 -15554.312 -15554.312 278.24486 278.24486 67536.499 67536.499 583.78014 583.78014 Loop time of 18.3196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.586 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.769 | 17.769 | 17.769 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09357 | 0.09357 | 0.09357 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42648 | 0.42648 | 0.42648 | 0.0 | 2.33 Other | | 0.03062 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377622 ave 377622 max 377622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377622 Ave neighs/atom = 94.4055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.979756773898, Press = -0.450145523642204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15410.484 -15410.484 -15554.312 -15554.312 278.24486 278.24486 67536.499 67536.499 583.78014 583.78014 44000 -15415.014 -15415.014 -15557.424 -15557.424 275.50054 275.50054 67574.574 67574.574 -581.35848 -581.35848 Loop time of 17.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.885 ns/day, 4.913 hours/ns, 56.545 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.17 | 17.17 | 17.17 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085353 | 0.085353 | 0.085353 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39894 | 0.39894 | 0.39894 | 0.0 | 2.26 Other | | 0.03039 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376992 ave 376992 max 376992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376992 Ave neighs/atom = 94.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.01445796295, Press = -0.66176959422613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15415.014 -15415.014 -15557.424 -15557.424 275.50054 275.50054 67574.574 67574.574 -581.35848 -581.35848 45000 -15412.129 -15412.129 -15557.477 -15557.477 281.18582 281.18582 67573.801 67573.801 -564.54395 -564.54395 Loop time of 18.0268 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.473 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.561 | 17.561 | 17.561 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097779 | 0.097779 | 0.097779 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33461 | 0.33461 | 0.33461 | 0.0 | 1.86 Other | | 0.03369 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375676 ave 375676 max 375676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375676 Ave neighs/atom = 93.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.031575638615, Press = -1.25172922141449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15412.129 -15412.129 -15557.477 -15557.477 281.18582 281.18582 67573.801 67573.801 -564.54395 -564.54395 46000 -15413.454 -15413.454 -15553.475 -15553.475 270.87908 270.87908 67570.264 67570.264 -569.54114 -569.54114 Loop time of 16.8645 on 1 procs for 1000 steps with 4000 atoms Performance: 5.123 ns/day, 4.685 hours/ns, 59.296 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.453 | 16.453 | 16.453 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091872 | 0.091872 | 0.091872 | 0.0 | 0.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.29708 | 0.29708 | 0.29708 | 0.0 | 1.76 Other | | 0.02293 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375412 ave 375412 max 375412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375412 Ave neighs/atom = 93.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.997098946659, Press = -1.33981093439797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15413.454 -15413.454 -15553.475 -15553.475 270.87908 270.87908 67570.264 67570.264 -569.54114 -569.54114 47000 -15410.229 -15410.229 -15552.155 -15552.155 274.56466 274.56466 67573.348 67573.348 -474.43076 -474.43076 Loop time of 17.6812 on 1 procs for 1000 steps with 4000 atoms Performance: 4.887 ns/day, 4.911 hours/ns, 56.557 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.081 | 17.081 | 17.081 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083544 | 0.083544 | 0.083544 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48608 | 0.48608 | 0.48608 | 0.0 | 2.75 Other | | 0.0308 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376978 ave 376978 max 376978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376978 Ave neighs/atom = 94.2445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.986356459775, Press = -1.73656461333688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15410.229 -15410.229 -15552.155 -15552.155 274.56466 274.56466 67573.348 67573.348 -474.43076 -474.43076 48000 -15417.586 -15417.586 -15559.99 -15559.99 275.48914 275.48914 67529.554 67529.554 350.66542 350.66542 Loop time of 16.4238 on 1 procs for 1000 steps with 4000 atoms Performance: 5.261 ns/day, 4.562 hours/ns, 60.887 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.936 | 15.936 | 15.936 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35487 | 0.35487 | 0.35487 | 0.0 | 2.16 Other | | 0.03066 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377098 ave 377098 max 377098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377098 Ave neighs/atom = 94.2745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.002273340049, Press = -2.02487198568833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15417.586 -15417.586 -15559.99 -15559.99 275.48914 275.48914 67529.554 67529.554 350.66542 350.66542 49000 -15412.544 -15412.544 -15553.702 -15553.702 273.0804 273.0804 67521.709 67521.709 1006.1135 1006.1135 Loop time of 16.1386 on 1 procs for 1000 steps with 4000 atoms Performance: 5.354 ns/day, 4.483 hours/ns, 61.963 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.638 | 15.638 | 15.638 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095906 | 0.095906 | 0.095906 | 0.0 | 0.59 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37459 | 0.37459 | 0.37459 | 0.0 | 2.32 Other | | 0.0305 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376618 ave 376618 max 376618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376618 Ave neighs/atom = 94.1545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.999281080004, Press = -1.76496822346514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15412.544 -15412.544 -15553.702 -15553.702 273.0804 273.0804 67521.709 67521.709 1006.1135 1006.1135 50000 -15411.441 -15411.441 -15553.779 -15553.779 275.36261 275.36261 67548.754 67548.754 306.64823 306.64823 Loop time of 17.2796 on 1 procs for 1000 steps with 4000 atoms Performance: 5.000 ns/day, 4.800 hours/ns, 57.872 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.839 | 16.839 | 16.839 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091866 | 0.091866 | 0.091866 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31864 | 0.31864 | 0.31864 | 0.0 | 1.84 Other | | 0.03049 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377202 ave 377202 max 377202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377202 Ave neighs/atom = 94.3005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.025391520574, Press = -1.04920856594721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15411.441 -15411.441 -15553.779 -15553.779 275.36261 275.36261 67548.754 67548.754 306.64823 306.64823 51000 -15413.079 -15413.079 -15556.228 -15556.228 276.93148 276.93148 67552.158 67552.158 138.15878 138.15878 Loop time of 14.3189 on 1 procs for 1000 steps with 4000 atoms Performance: 6.034 ns/day, 3.977 hours/ns, 69.838 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.878 | 13.878 | 13.878 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065803 | 0.065803 | 0.065803 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33502 | 0.33502 | 0.33502 | 0.0 | 2.34 Other | | 0.03964 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376854 ave 376854 max 376854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376854 Ave neighs/atom = 94.2135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.044695497065, Press = -0.933332207228404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15413.079 -15413.079 -15556.228 -15556.228 276.93148 276.93148 67552.158 67552.158 138.15878 138.15878 52000 -15414.781 -15414.781 -15556.438 -15556.438 274.04561 274.04561 67568.371 67568.371 -378.22263 -378.22263 Loop time of 14.6797 on 1 procs for 1000 steps with 4000 atoms Performance: 5.886 ns/day, 4.078 hours/ns, 68.121 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.307 | 14.307 | 14.307 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069165 | 0.069165 | 0.069165 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25506 | 0.25506 | 0.25506 | 0.0 | 1.74 Other | | 0.04829 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375958 ave 375958 max 375958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375958 Ave neighs/atom = 93.9895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.056615298182, Press = -0.341103094030769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15414.781 -15414.781 -15556.438 -15556.438 274.04561 274.04561 67568.371 67568.371 -378.22263 -378.22263 53000 -15412.238 -15412.238 -15556.154 -15556.154 278.41409 278.41409 67581.949 67581.949 -842.78462 -842.78462 Loop time of 17.1732 on 1 procs for 1000 steps with 4000 atoms Performance: 5.031 ns/day, 4.770 hours/ns, 58.230 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.67 | 16.67 | 16.67 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076553 | 0.076553 | 0.076553 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34852 | 0.34852 | 0.34852 | 0.0 | 2.03 Other | | 0.07787 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375742 ave 375742 max 375742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375742 Ave neighs/atom = 93.9355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.046163777912, Press = -0.546613558581542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15412.238 -15412.238 -15556.154 -15556.154 278.41409 278.41409 67581.949 67581.949 -842.78462 -842.78462 54000 -15418.151 -15418.151 -15558.462 -15558.462 271.44107 271.44107 67595.463 67595.463 -1413.5055 -1413.5055 Loop time of 16.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 5.283 ns/day, 4.543 hours/ns, 61.148 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.021 | 16.021 | 16.021 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050847 | 0.050847 | 0.050847 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26414 | 0.26414 | 0.26414 | 0.0 | 1.62 Other | | 0.01734 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375930 ave 375930 max 375930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375930 Ave neighs/atom = 93.9825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.023615527047, Press = -1.29018351476624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15418.151 -15418.151 -15558.462 -15558.462 271.44107 271.44107 67595.463 67595.463 -1413.5055 -1413.5055 55000 -15413.814 -15413.814 -15554.475 -15554.475 272.118 272.118 67561.497 67561.497 -181.58816 -181.58816 Loop time of 15.2996 on 1 procs for 1000 steps with 4000 atoms Performance: 5.647 ns/day, 4.250 hours/ns, 65.361 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.977 | 14.977 | 14.977 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038008 | 0.038008 | 0.038008 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25517 | 0.25517 | 0.25517 | 0.0 | 1.67 Other | | 0.02951 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375194 ave 375194 max 375194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375194 Ave neighs/atom = 93.7985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.037192307838, Press = -1.57225746332894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15413.814 -15413.814 -15554.475 -15554.475 272.118 272.118 67561.497 67561.497 -181.58816 -181.58816 56000 -15412.436 -15412.436 -15555.491 -15555.491 276.74963 276.74963 67518.568 67518.568 962.14258 962.14258 Loop time of 15.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.230 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.968 | 14.968 | 14.968 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061221 | 0.061221 | 0.061221 | 0.0 | 0.40 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.28387 | 0.28387 | 0.28387 | 0.0 | 1.85 Other | | 0.01722 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376602 ave 376602 max 376602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376602 Ave neighs/atom = 94.1505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.050078072987, Press = -1.46472705860957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15412.436 -15412.436 -15555.491 -15555.491 276.74963 276.74963 67518.568 67518.568 962.14258 962.14258 57000 -15415.488 -15415.488 -15556.433 -15556.433 272.66926 272.66926 67502.035 67502.035 1429.6893 1429.6893 Loop time of 13.3402 on 1 procs for 1000 steps with 4000 atoms Performance: 6.477 ns/day, 3.706 hours/ns, 74.961 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.981 | 12.981 | 12.981 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051283 | 0.051283 | 0.051283 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25104 | 0.25104 | 0.25104 | 0.0 | 1.88 Other | | 0.05666 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377108 ave 377108 max 377108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377108 Ave neighs/atom = 94.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.055598329831, Press = -0.841669607236237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15415.488 -15415.488 -15556.433 -15556.433 272.66926 272.66926 67502.035 67502.035 1429.6893 1429.6893 58000 -15415.522 -15415.522 -15556.758 -15556.758 273.23031 273.23031 67549.005 67549.005 71.265457 71.265457 Loop time of 16.705 on 1 procs for 1000 steps with 4000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.862 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.324 | 16.324 | 16.324 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077362 | 0.077362 | 0.077362 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2726 | 0.2726 | 0.2726 | 0.0 | 1.63 Other | | 0.03066 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376884 ave 376884 max 376884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376884 Ave neighs/atom = 94.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.062363332634, Press = -0.614146954227265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15415.522 -15415.522 -15556.758 -15556.758 273.23031 273.23031 67549.005 67549.005 71.265457 71.265457 59000 -15417.838 -15417.838 -15557.028 -15557.028 269.27115 269.27115 67593.845 67593.845 -1362.7929 -1362.7929 Loop time of 14.5466 on 1 procs for 1000 steps with 4000 atoms Performance: 5.940 ns/day, 4.041 hours/ns, 68.745 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.202 | 14.202 | 14.202 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050183 | 0.050183 | 0.050183 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24876 | 0.24876 | 0.24876 | 0.0 | 1.71 Other | | 0.04512 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376524 ave 376524 max 376524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376524 Ave neighs/atom = 94.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.072617807011, Press = -0.24237001013833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15417.838 -15417.838 -15557.028 -15557.028 269.27115 269.27115 67593.845 67593.845 -1362.7929 -1362.7929 60000 -15415.075 -15415.075 -15557.465 -15557.465 275.46246 275.46246 67606.9 67606.9 -1612.9221 -1612.9221 Loop time of 16.9355 on 1 procs for 1000 steps with 4000 atoms Performance: 5.102 ns/day, 4.704 hours/ns, 59.048 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.369 | 16.369 | 16.369 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41953 | 0.41953 | 0.41953 | 0.0 | 2.48 Other | | 0.03403 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375830 ave 375830 max 375830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375830 Ave neighs/atom = 93.9575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098808141074, Press = -0.96276427522245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15415.075 -15415.075 -15557.465 -15557.465 275.46246 275.46246 67606.9 67606.9 -1612.9221 -1612.9221 61000 -15412.437 -15412.437 -15552.92 -15552.92 271.77489 271.77489 67582.468 67582.468 -640.55759 -640.55759 Loop time of 14.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 6.105 ns/day, 3.931 hours/ns, 70.660 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.791 | 13.791 | 13.791 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065988 | 0.065988 | 0.065988 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27664 | 0.27664 | 0.27664 | 0.0 | 1.95 Other | | 0.01861 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375364 ave 375364 max 375364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375364 Ave neighs/atom = 93.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.090723739336, Press = -1.00044308976648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15412.437 -15412.437 -15552.92 -15552.92 271.77489 271.77489 67582.468 67582.468 -640.55759 -640.55759 62000 -15415.86 -15415.86 -15556.303 -15556.303 271.69693 271.69693 67532.549 67532.549 585.56827 585.56827 Loop time of 16.3637 on 1 procs for 1000 steps with 4000 atoms Performance: 5.280 ns/day, 4.545 hours/ns, 61.111 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.983 | 15.983 | 15.983 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074297 | 0.074297 | 0.074297 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27535 | 0.27535 | 0.27535 | 0.0 | 1.68 Other | | 0.03088 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376774 ave 376774 max 376774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376774 Ave neighs/atom = 94.1935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.100338688642, Press = -1.13057547698057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15415.86 -15415.86 -15556.303 -15556.303 271.69693 271.69693 67532.549 67532.549 585.56827 585.56827 63000 -15413.452 -15413.452 -15554.918 -15554.918 273.67418 273.67418 67523.794 67523.794 829.3039 829.3039 Loop time of 14.5778 on 1 procs for 1000 steps with 4000 atoms Performance: 5.927 ns/day, 4.049 hours/ns, 68.597 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.072 | 14.072 | 14.072 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06471 | 0.06471 | 0.06471 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39437 | 0.39437 | 0.39437 | 0.0 | 2.71 Other | | 0.04674 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376446 ave 376446 max 376446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376446 Ave neighs/atom = 94.1115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.089213193007, Press = -0.633840453511864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15413.452 -15413.452 -15554.918 -15554.918 273.67418 273.67418 67523.794 67523.794 829.3039 829.3039 64000 -15414.072 -15414.072 -15556.093 -15556.093 274.74835 274.74835 67518.656 67518.656 934.60725 934.60725 Loop time of 15.9268 on 1 procs for 1000 steps with 4000 atoms Performance: 5.425 ns/day, 4.424 hours/ns, 62.787 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.526 | 15.526 | 15.526 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063152 | 0.063152 | 0.063152 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28061 | 0.28061 | 0.28061 | 0.0 | 1.76 Other | | 0.05673 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376838 ave 376838 max 376838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376838 Ave neighs/atom = 94.2095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.085387859108, Press = -0.534603932509149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15414.072 -15414.072 -15556.093 -15556.093 274.74835 274.74835 67518.656 67518.656 934.60725 934.60725 65000 -15412.701 -15412.701 -15556.119 -15556.119 277.45098 277.45098 67598.492 67598.492 -1225.9441 -1225.9441 Loop time of 17.0068 on 1 procs for 1000 steps with 4000 atoms Performance: 5.080 ns/day, 4.724 hours/ns, 58.800 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.533 | 16.533 | 16.533 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075572 | 0.075572 | 0.075572 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35415 | 0.35415 | 0.35415 | 0.0 | 2.08 Other | | 0.04358 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377252 ave 377252 max 377252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377252 Ave neighs/atom = 94.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.090544080592, Press = -0.44624721546703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15412.701 -15412.701 -15556.119 -15556.119 277.45098 277.45098 67598.492 67598.492 -1225.9441 -1225.9441 66000 -15410.045 -15410.045 -15552.442 -15552.442 275.47812 275.47812 67624.092 67624.092 -1796.9696 -1796.9696 Loop time of 14.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 5.770 ns/day, 4.159 hours/ns, 66.783 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.542 | 14.542 | 14.542 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070004 | 0.070004 | 0.070004 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31176 | 0.31176 | 0.31176 | 0.0 | 2.08 Other | | 0.04983 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375858 ave 375858 max 375858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375858 Ave neighs/atom = 93.9645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106116884371, Press = -0.948455652131059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15410.045 -15410.045 -15552.442 -15552.442 275.47812 275.47812 67624.092 67624.092 -1796.9696 -1796.9696 67000 -15415.009 -15415.009 -15555.428 -15555.428 271.65018 271.65018 67581.414 67581.414 -820.76492 -820.76492 Loop time of 14.609 on 1 procs for 1000 steps with 4000 atoms Performance: 5.914 ns/day, 4.058 hours/ns, 68.451 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.292 | 14.292 | 14.292 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038018 | 0.038018 | 0.038018 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26122 | 0.26122 | 0.26122 | 0.0 | 1.79 Other | | 0.01749 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376196 ave 376196 max 376196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376196 Ave neighs/atom = 94.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.101940434719, Press = -1.01407365544518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15415.009 -15415.009 -15555.428 -15555.428 271.65018 271.65018 67581.414 67581.414 -820.76492 -820.76492 68000 -15413.539 -15413.539 -15552.419 -15552.419 268.67228 268.67228 67606.053 67606.053 -1263.9289 -1263.9289 Loop time of 15.9052 on 1 procs for 1000 steps with 4000 atoms Performance: 5.432 ns/day, 4.418 hours/ns, 62.872 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.484 | 15.484 | 15.484 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041574 | 0.041574 | 0.041574 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34843 | 0.34843 | 0.34843 | 0.0 | 2.19 Other | | 0.03072 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375894 ave 375894 max 375894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375894 Ave neighs/atom = 93.9735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.11078038732, Press = -1.66297238949122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15413.539 -15413.539 -15552.419 -15552.419 268.67228 268.67228 67606.053 67606.053 -1263.9289 -1263.9289 69000 -15417.664 -15417.664 -15555.043 -15555.043 265.77056 265.77056 67512.336 67512.336 1045.2014 1045.2014 Loop time of 15.6156 on 1 procs for 1000 steps with 4000 atoms Performance: 5.533 ns/day, 4.338 hours/ns, 64.038 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.241 | 15.241 | 15.241 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047959 | 0.047959 | 0.047959 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28211 | 0.28211 | 0.28211 | 0.0 | 1.81 Other | | 0.04435 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376364 ave 376364 max 376364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376364 Ave neighs/atom = 94.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.118842042562, Press = -1.27277486087906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15417.664 -15417.664 -15555.043 -15555.043 265.77056 265.77056 67512.336 67512.336 1045.2014 1045.2014 70000 -15410.978 -15410.978 -15556.761 -15556.761 282.02726 282.02726 67493.394 67493.394 1697.6014 1697.6014 Loop time of 16.2134 on 1 procs for 1000 steps with 4000 atoms Performance: 5.329 ns/day, 4.504 hours/ns, 61.677 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.795 | 15.795 | 15.795 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090158 | 0.090158 | 0.090158 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28477 | 0.28477 | 0.28477 | 0.0 | 1.76 Other | | 0.04335 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377706 ave 377706 max 377706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377706 Ave neighs/atom = 94.4265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.11836481916, Press = -0.920857065433188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15410.978 -15410.978 -15556.761 -15556.761 282.02726 282.02726 67493.394 67493.394 1697.6014 1697.6014 71000 -15415.625 -15415.625 -15555.53 -15555.53 270.65565 270.65565 67525.636 67525.636 833.29903 833.29903 Loop time of 13.1053 on 1 procs for 1000 steps with 4000 atoms Performance: 6.593 ns/day, 3.640 hours/ns, 76.305 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.764 | 12.764 | 12.764 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064531 | 0.064531 | 0.064531 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25669 | 0.25669 | 0.25669 | 0.0 | 1.96 Other | | 0.01994 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377328 ave 377328 max 377328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377328 Ave neighs/atom = 94.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.135201918692, Press = -0.71218797056546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15415.625 -15415.625 -15555.53 -15555.53 270.65565 270.65565 67525.636 67525.636 833.29903 833.29903 72000 -15413.178 -15413.178 -15554.562 -15554.562 273.51585 273.51585 67508.119 67508.119 1394.6481 1394.6481 Loop time of 16.0315 on 1 procs for 1000 steps with 4000 atoms Performance: 5.389 ns/day, 4.453 hours/ns, 62.377 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.59 | 15.59 | 15.59 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078629 | 0.078629 | 0.078629 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34554 | 0.34554 | 0.34554 | 0.0 | 2.16 Other | | 0.0177 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377154 ave 377154 max 377154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377154 Ave neighs/atom = 94.2885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.122745581864, Press = -0.504305459822294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -15413.178 -15413.178 -15554.562 -15554.562 273.51585 273.51585 67508.119 67508.119 1394.6481 1394.6481 73000 -15416.798 -15416.798 -15555.505 -15555.505 268.3381 268.3381 67525.482 67525.482 812.55373 812.55373 Loop time of 16.6301 on 1 procs for 1000 steps with 4000 atoms Performance: 5.195 ns/day, 4.619 hours/ns, 60.132 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.113 | 16.113 | 16.113 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39313 | 0.39313 | 0.39313 | 0.0 | 2.36 Other | | 0.01755 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377542 ave 377542 max 377542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377542 Ave neighs/atom = 94.3855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128848090221, Press = -0.344564896173995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -15416.798 -15416.798 -15555.505 -15555.505 268.3381 268.3381 67525.482 67525.482 812.55373 812.55373 74000 -15410.114 -15410.114 -15552.875 -15552.875 276.1795 276.1795 67559.944 67559.944 23.841968 23.841968 Loop time of 14.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.827 ns/day, 4.119 hours/ns, 67.437 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.417 | 14.417 | 14.417 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050492 | 0.050492 | 0.050492 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33038 | 0.33038 | 0.33038 | 0.0 | 2.23 Other | | 0.03059 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376904 ave 376904 max 376904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376904 Ave neighs/atom = 94.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.140091303747, Press = -0.581988356039361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -15410.114 -15410.114 -15552.875 -15552.875 276.1795 276.1795 67559.944 67559.944 23.841968 23.841968 75000 -15414.173 -15414.173 -15553.962 -15553.962 270.43199 270.43199 67564.885 67564.885 -154.79847 -154.79847 Loop time of 12.2954 on 1 procs for 1000 steps with 4000 atoms Performance: 7.027 ns/day, 3.415 hours/ns, 81.331 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.008 | 12.008 | 12.008 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05212 | 0.05212 | 0.05212 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20448 | 0.20448 | 0.20448 | 0.0 | 1.66 Other | | 0.03035 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377132 ave 377132 max 377132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377132 Ave neighs/atom = 94.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.134617827732, Press = -0.822218612947095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -15414.173 -15414.173 -15553.962 -15553.962 270.43199 270.43199 67564.885 67564.885 -154.79847 -154.79847 76000 -15413.834 -15413.834 -15557.293 -15557.293 277.53113 277.53113 67546.374 67546.374 118.78429 118.78429 Loop time of 15.93 on 1 procs for 1000 steps with 4000 atoms Performance: 5.424 ns/day, 4.425 hours/ns, 62.775 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.418 | 15.418 | 15.418 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081337 | 0.081337 | 0.081337 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3725 | 0.3725 | 0.3725 | 0.0 | 2.34 Other | | 0.05767 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376448 ave 376448 max 376448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376448 Ave neighs/atom = 94.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.113314743822, Press = -0.81896416712369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -15413.834 -15413.834 -15557.293 -15557.293 277.53113 277.53113 67546.374 67546.374 118.78429 118.78429 77000 -15416.314 -15416.314 -15554.63 -15554.63 267.58246 267.58246 67541.75 67541.75 372.45796 372.45796 Loop time of 15.7692 on 1 procs for 1000 steps with 4000 atoms Performance: 5.479 ns/day, 4.380 hours/ns, 63.415 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.346 | 15.346 | 15.346 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069705 | 0.069705 | 0.069705 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33584 | 0.33584 | 0.33584 | 0.0 | 2.13 Other | | 0.01767 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376268 ave 376268 max 376268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376268 Ave neighs/atom = 94.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.117509905777, Press = -0.519870252122658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -15416.314 -15416.314 -15554.63 -15554.63 267.58246 267.58246 67541.75 67541.75 372.45796 372.45796 78000 -15411.707 -15411.707 -15553.661 -15553.661 274.61958 274.61958 67543.347 67543.347 444.7589 444.7589 Loop time of 13.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 6.422 ns/day, 3.737 hours/ns, 74.329 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.046 | 13.046 | 13.046 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082199 | 0.082199 | 0.082199 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30119 | 0.30119 | 0.30119 | 0.0 | 2.24 Other | | 0.0243 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376744 ave 376744 max 376744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376744 Ave neighs/atom = 94.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.132125586522, Press = -0.2816498668136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -15411.707 -15411.707 -15553.661 -15553.661 274.61958 274.61958 67543.347 67543.347 444.7589 444.7589 79000 -15417.838 -15417.838 -15555.029 -15555.029 265.40662 265.40662 67584.067 67584.067 -945.13388 -945.13388 Loop time of 15.5925 on 1 procs for 1000 steps with 4000 atoms Performance: 5.541 ns/day, 4.331 hours/ns, 64.133 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.19 | 15.19 | 15.19 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040666 | 0.040666 | 0.040666 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34431 | 0.34431 | 0.34431 | 0.0 | 2.21 Other | | 0.0175 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376742 ave 376742 max 376742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376742 Ave neighs/atom = 94.1855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.12549993812, Press = -0.378667607766995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -15417.838 -15417.838 -15555.029 -15555.029 265.40662 265.40662 67584.067 67584.067 -945.13388 -945.13388 80000 -15410.504 -15410.504 -15555.201 -15555.201 279.92526 279.92526 67590.842 67590.842 -1043.1047 -1043.1047 Loop time of 13.0986 on 1 procs for 1000 steps with 4000 atoms Performance: 6.596 ns/day, 3.639 hours/ns, 76.344 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.685 | 12.685 | 12.685 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090652 | 0.090652 | 0.090652 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29176 | 0.29176 | 0.29176 | 0.0 | 2.23 Other | | 0.03076 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376118 ave 376118 max 376118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376118 Ave neighs/atom = 94.0295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.129356137635, Press = -0.393091178920719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -15410.504 -15410.504 -15555.201 -15555.201 279.92526 279.92526 67590.842 67590.842 -1043.1047 -1043.1047 81000 -15412.665 -15412.665 -15553.557 -15553.557 272.56421 272.56421 67646.749 67646.749 -2606.1051 -2606.1051 Loop time of 14.7478 on 1 procs for 1000 steps with 4000 atoms Performance: 5.858 ns/day, 4.097 hours/ns, 67.807 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.362 | 14.362 | 14.362 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051049 | 0.051049 | 0.051049 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30401 | 0.30401 | 0.30401 | 0.0 | 2.06 Other | | 0.03041 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376322 ave 376322 max 376322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376322 Ave neighs/atom = 94.0805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.107393309686, Press = -0.711105034744886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -15412.665 -15412.665 -15553.557 -15553.557 272.56421 272.56421 67646.749 67646.749 -2606.1051 -2606.1051 82000 -15411.69 -15411.69 -15555.058 -15555.058 277.35463 277.35463 67625.024 67625.024 -1974.0867 -1974.0867 Loop time of 13.9056 on 1 procs for 1000 steps with 4000 atoms Performance: 6.213 ns/day, 3.863 hours/ns, 71.914 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.595 | 13.595 | 13.595 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063165 | 0.063165 | 0.063165 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21845 | 0.21845 | 0.21845 | 0.0 | 1.57 Other | | 0.02851 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376044 ave 376044 max 376044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376044 Ave neighs/atom = 94.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.11024451175, Press = -0.984988548632081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -15411.69 -15411.69 -15555.058 -15555.058 277.35463 277.35463 67625.024 67625.024 -1974.0867 -1974.0867 83000 -15412.341 -15412.341 -15553.37 -15553.37 272.83136 272.83136 67568.035 67568.035 -395.41436 -395.41436 Loop time of 14.9926 on 1 procs for 1000 steps with 4000 atoms Performance: 5.763 ns/day, 4.165 hours/ns, 66.699 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.457 | 14.457 | 14.457 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064678 | 0.064678 | 0.064678 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4127 | 0.4127 | 0.4127 | 0.0 | 2.75 Other | | 0.05853 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375364 ave 375364 max 375364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375364 Ave neighs/atom = 93.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.097010489715, Press = -0.925927467054251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -15412.341 -15412.341 -15553.37 -15553.37 272.83136 272.83136 67568.035 67568.035 -395.41436 -395.41436 84000 -15411.543 -15411.543 -15555.333 -15555.333 278.17094 278.17094 67518.758 67518.758 963.26877 963.26877 Loop time of 14.969 on 1 procs for 1000 steps with 4000 atoms Performance: 5.772 ns/day, 4.158 hours/ns, 66.805 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.553 | 14.553 | 14.553 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1123 | 0.1123 | 0.1123 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28605 | 0.28605 | 0.28605 | 0.0 | 1.91 Other | | 0.01782 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376798 ave 376798 max 376798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376798 Ave neighs/atom = 94.1995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.107993796109, Press = -0.698890784741589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -15411.543 -15411.543 -15555.333 -15555.333 278.17094 278.17094 67518.758 67518.758 963.26877 963.26877 85000 -15416.521 -15416.521 -15555.568 -15555.568 268.99601 268.99601 67520.319 67520.319 861.55388 861.55388 Loop time of 15.6646 on 1 procs for 1000 steps with 4000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.838 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.229 | 15.229 | 15.229 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06188 | 0.06188 | 0.06188 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33497 | 0.33497 | 0.33497 | 0.0 | 2.14 Other | | 0.03873 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377416 ave 377416 max 377416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377416 Ave neighs/atom = 94.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.119609408348, Press = -0.483507400440021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -15416.521 -15416.521 -15555.568 -15555.568 268.99601 268.99601 67520.319 67520.319 861.55388 861.55388 86000 -15414.795 -15414.795 -15556.532 -15556.532 274.20086 274.20086 67553.556 67553.556 34.726187 34.726187 Loop time of 14.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 5.994 ns/day, 4.004 hours/ns, 69.378 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064299 | 0.064299 | 0.064299 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22408 | 0.22408 | 0.22408 | 0.0 | 1.55 Other | | 0.01728 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377242 ave 377242 max 377242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377242 Ave neighs/atom = 94.3105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.124433021594, Press = -0.285894803449985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -15414.795 -15414.795 -15556.532 -15556.532 274.20086 274.20086 67553.556 67553.556 34.726187 34.726187 87000 -15412.306 -15412.306 -15554.477 -15554.477 275.04036 275.04036 67652.724 67652.724 -2601.6282 -2601.6282 Loop time of 15.475 on 1 procs for 1000 steps with 4000 atoms Performance: 5.583 ns/day, 4.299 hours/ns, 64.620 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.061 | 15.061 | 15.061 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051368 | 0.051368 | 0.051368 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33273 | 0.33273 | 0.33273 | 0.0 | 2.15 Other | | 0.03037 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375974 ave 375974 max 375974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375974 Ave neighs/atom = 93.9935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.1344644809, Press = -0.581444291445418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -15412.306 -15412.306 -15554.477 -15554.477 275.04036 275.04036 67652.724 67652.724 -2601.6282 -2601.6282 88000 -15412.966 -15412.966 -15554.784 -15554.784 274.35641 274.35641 67612.511 67612.511 -1630.9794 -1630.9794 Loop time of 16.6127 on 1 procs for 1000 steps with 4000 atoms Performance: 5.201 ns/day, 4.615 hours/ns, 60.195 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.126 | 16.126 | 16.126 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094884 | 0.094884 | 0.094884 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36773 | 0.36773 | 0.36773 | 0.0 | 2.21 Other | | 0.02365 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375230 ave 375230 max 375230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375230 Ave neighs/atom = 93.8075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.123690053294, Press = -0.973350812476527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -15412.966 -15412.966 -15554.784 -15554.784 274.35641 274.35641 67612.511 67612.511 -1630.9794 -1630.9794 89000 -15411.362 -15411.362 -15551.919 -15551.919 271.91759 271.91759 67567.875 67567.875 -149.32025 -149.32025 Loop time of 13.6347 on 1 procs for 1000 steps with 4000 atoms Performance: 6.337 ns/day, 3.787 hours/ns, 73.342 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27661 | 0.27661 | 0.27661 | 0.0 | 2.03 Other | | 0.01762 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375758 ave 375758 max 375758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375758 Ave neighs/atom = 93.9395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.127761197525, Press = -0.866365093676701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -15411.362 -15411.362 -15551.919 -15551.919 271.91759 271.91759 67567.875 67567.875 -149.32025 -149.32025 90000 -15413.021 -15413.021 -15555.424 -15555.424 275.48825 275.48825 67536.704 67536.704 444.07821 444.07821 Loop time of 14.4748 on 1 procs for 1000 steps with 4000 atoms Performance: 5.969 ns/day, 4.021 hours/ns, 69.086 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.156 | 14.156 | 14.156 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055178 | 0.055178 | 0.055178 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24579 | 0.24579 | 0.24579 | 0.0 | 1.70 Other | | 0.01743 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376968 ave 376968 max 376968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376968 Ave neighs/atom = 94.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128104444621, Press = -1.04411046400474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -15413.021 -15413.021 -15555.424 -15555.424 275.48825 275.48825 67536.704 67536.704 444.07821 444.07821 91000 -15412.848 -15412.848 -15554.522 -15554.522 274.07829 274.07829 67531.412 67531.412 750.41406 750.41406 Loop time of 16.5043 on 1 procs for 1000 steps with 4000 atoms Performance: 5.235 ns/day, 4.585 hours/ns, 60.590 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.055 | 16.055 | 16.055 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038219 | 0.038219 | 0.038219 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36862 | 0.36862 | 0.36862 | 0.0 | 2.23 Other | | 0.04255 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376724 ave 376724 max 376724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376724 Ave neighs/atom = 94.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.139621714091, Press = -0.674491332320987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -15412.848 -15412.848 -15554.522 -15554.522 274.07829 274.07829 67531.412 67531.412 750.41406 750.41406 92000 -15417.419 -15417.419 -15555.197 -15555.197 266.53999 266.53999 67551.56 67551.56 100.81003 100.81003 Loop time of 15.8841 on 1 procs for 1000 steps with 4000 atoms Performance: 5.439 ns/day, 4.412 hours/ns, 62.956 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.54 | 15.54 | 15.54 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047445 | 0.047445 | 0.047445 | 0.0 | 0.30 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.27336 | 0.27336 | 0.27336 | 0.0 | 1.72 Other | | 0.02325 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376666 ave 376666 max 376666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376666 Ave neighs/atom = 94.1665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.149117878618, Press = -0.548928367862055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -15417.419 -15417.419 -15555.197 -15555.197 266.53999 266.53999 67551.56 67551.56 100.81003 100.81003 93000 -15414.465 -15414.465 -15554.035 -15554.035 270.00807 270.00807 67565.587 67565.587 -188.32487 -188.32487 Loop time of 13.3494 on 1 procs for 1000 steps with 4000 atoms Performance: 6.472 ns/day, 3.708 hours/ns, 74.910 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.02 | 13.02 | 13.02 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056844 | 0.056844 | 0.056844 | 0.0 | 0.43 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.25494 | 0.25494 | 0.25494 | 0.0 | 1.91 Other | | 0.01777 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376476 ave 376476 max 376476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376476 Ave neighs/atom = 94.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.146969480352, Press = -0.268530550898489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -15414.465 -15414.465 -15554.035 -15554.035 270.00807 270.00807 67565.587 67565.587 -188.32487 -188.32487 94000 -15412.548 -15412.548 -15553.833 -15553.833 273.32621 273.32621 67589.522 67589.522 -897.9844 -897.9844 Loop time of 13.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 6.437 ns/day, 3.729 hours/ns, 74.497 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24963 | 0.24963 | 0.24963 | 0.0 | 1.86 Other | | 0.06443 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376084 ave 376084 max 376084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376084 Ave neighs/atom = 94.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.15141760607, Press = -0.289541075599847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -15412.548 -15412.548 -15553.833 -15553.833 273.32621 273.32621 67589.522 67589.522 -897.9844 -897.9844 95000 -15418.364 -15418.364 -15559.571 -15559.571 273.17499 273.17499 67603.7 67603.7 -1614.3484 -1614.3484 Loop time of 15.4752 on 1 procs for 1000 steps with 4000 atoms Performance: 5.583 ns/day, 4.299 hours/ns, 64.619 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.083 | 15.083 | 15.083 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069134 | 0.069134 | 0.069134 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28323 | 0.28323 | 0.28323 | 0.0 | 1.83 Other | | 0.03939 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376132 ave 376132 max 376132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376132 Ave neighs/atom = 94.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.158858873054, Press = -0.602635049748442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -15418.364 -15418.364 -15559.571 -15559.571 273.17499 273.17499 67603.7 67603.7 -1614.3484 -1614.3484 96000 -15411.54 -15411.54 -15550.625 -15550.625 269.07009 269.07009 67630.676 67630.676 -1881.523 -1881.523 Loop time of 13.2997 on 1 procs for 1000 steps with 4000 atoms Performance: 6.496 ns/day, 3.694 hours/ns, 75.190 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.966 | 12.966 | 12.966 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064544 | 0.064544 | 0.064544 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23881 | 0.23881 | 0.23881 | 0.0 | 1.80 Other | | 0.03063 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374708 ave 374708 max 374708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374708 Ave neighs/atom = 93.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.159512017888, Press = -0.787221024378863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -15411.54 -15411.54 -15550.625 -15550.625 269.07009 269.07009 67630.676 67630.676 -1881.523 -1881.523 97000 -15411.089 -15411.089 -15554.491 -15554.491 277.42075 277.42075 67565.51 67565.51 -272.62265 -272.62265 Loop time of 14.3911 on 1 procs for 1000 steps with 4000 atoms Performance: 6.004 ns/day, 3.998 hours/ns, 69.487 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.013 | 14.013 | 14.013 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063462 | 0.063462 | 0.063462 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28418 | 0.28418 | 0.28418 | 0.0 | 1.97 Other | | 0.03062 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376052 ave 376052 max 376052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376052 Ave neighs/atom = 94.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.177819654397, Press = -0.877941643613233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -15411.089 -15411.089 -15554.491 -15554.491 277.42075 277.42075 67565.51 67565.51 -272.62265 -272.62265 98000 -15422.876 -15422.876 -15559.653 -15559.653 264.60431 264.60431 67550.619 67550.619 -59.986338 -59.986338 Loop time of 13.1454 on 1 procs for 1000 steps with 4000 atoms Performance: 6.573 ns/day, 3.652 hours/ns, 76.072 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037804 | 0.037804 | 0.037804 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32346 | 0.32346 | 0.32346 | 0.0 | 2.46 Other | | 0.03015 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376466 ave 376466 max 376466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376466 Ave neighs/atom = 94.1165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.163751807802, Press = -0.55781316235417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -15422.876 -15422.876 -15559.653 -15559.653 264.60431 264.60431 67550.619 67550.619 -59.986338 -59.986338 99000 -15412.293 -15412.293 -15556.55 -15556.55 279.07509 279.07509 67540.033 67540.033 244.68211 244.68211 Loop time of 15.0465 on 1 procs for 1000 steps with 4000 atoms Performance: 5.742 ns/day, 4.180 hours/ns, 66.461 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.686 | 14.686 | 14.686 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073933 | 0.073933 | 0.073933 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25825 | 0.25825 | 0.25825 | 0.0 | 1.72 Other | | 0.02789 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375478 ave 375478 max 375478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375478 Ave neighs/atom = 93.8695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.152991549143, Press = -0.448431893003257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -15412.293 -15412.293 -15556.55 -15556.55 279.07509 279.07509 67540.033 67540.033 244.68211 244.68211 100000 -15414.453 -15414.453 -15556.297 -15556.297 274.40726 274.40726 67557.715 67557.715 -83.663794 -83.663794 Loop time of 13.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 6.616 ns/day, 3.628 hours/ns, 76.575 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.685 | 12.685 | 12.685 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083268 | 0.083268 | 0.083268 | 0.0 | 0.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26037 | 0.26037 | 0.26037 | 0.0 | 1.99 Other | | 0.03066 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377086 ave 377086 max 377086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377086 Ave neighs/atom = 94.2715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.157584639021, Press = -0.610368419040327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -15414.453 -15414.453 -15556.297 -15556.297 274.40726 274.40726 67557.715 67557.715 -83.663794 -83.663794 101000 -15415.752 -15415.752 -15554.091 -15554.091 267.62651 267.62651 67522.194 67522.194 790.09948 790.09948 Loop time of 12.5806 on 1 procs for 1000 steps with 4000 atoms Performance: 6.868 ns/day, 3.495 hours/ns, 79.488 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.247 | 12.247 | 12.247 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051481 | 0.051481 | 0.051481 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22508 | 0.22508 | 0.22508 | 0.0 | 1.79 Other | | 0.05658 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376154 ave 376154 max 376154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376154 Ave neighs/atom = 94.0385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.162289422801, Press = -0.486791041751983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -15415.752 -15415.752 -15554.091 -15554.091 267.62651 267.62651 67522.194 67522.194 790.09948 790.09948 102000 -15415.721 -15415.721 -15555.967 -15555.967 271.31607 271.31607 67532.294 67532.294 687.42314 687.42314 Loop time of 14.6525 on 1 procs for 1000 steps with 4000 atoms Performance: 5.897 ns/day, 4.070 hours/ns, 68.248 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.318 | 14.318 | 14.318 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056321 | 0.056321 | 0.056321 | 0.0 | 0.38 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.26091 | 0.26091 | 0.26091 | 0.0 | 1.78 Other | | 0.01759 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377352 ave 377352 max 377352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377352 Ave neighs/atom = 94.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.169648600283, Press = -0.450716742695446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -15415.721 -15415.721 -15555.967 -15555.967 271.31607 271.31607 67532.294 67532.294 687.42314 687.42314 103000 -15415.915 -15415.915 -15557.98 -15557.98 274.83402 274.83402 67489.816 67489.816 1767.4718 1767.4718 Loop time of 12.3287 on 1 procs for 1000 steps with 4000 atoms Performance: 7.008 ns/day, 3.425 hours/ns, 81.112 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.968 | 11.968 | 11.968 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060072 | 0.060072 | 0.060072 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26799 | 0.26799 | 0.26799 | 0.0 | 2.17 Other | | 0.03239 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376854 ave 376854 max 376854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376854 Ave neighs/atom = 94.2135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 67554.5045848399 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0