# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6148132324218762*${_u_distance} variable latticeconst_converted equal 3.6148132324218762*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61481323242188 Lattice spacing in x,y,z = 3.61481 3.61481 3.61481 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1481 36.1481 36.1481) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000464916 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47234.3115910894 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47234.3115910894/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47234.3115910894/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47234.3115910894/(1*1*${_u_distance}) variable V0_metal equal 47234.3115910894/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47234.3115910894*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47234.3115910894 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.005 -13987.005 -14159.214 -14159.214 333.15 333.15 47234.312 47234.312 3894.2087 3894.2087 1000 -13796.413 -13796.413 -13982.991 -13982.991 360.94752 360.94752 47655.701 47655.701 1212.9522 1212.9522 Loop time of 117.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.631 hours/ns, 8.513 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.75 | 116.75 | 116.75 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20419 | 0.20419 | 0.20419 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.49029 | 0.49029 | 0.49029 | 0.0 | 0.42 Other | | 0.02441 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.832e+06 ave 1.832e+06 max 1.832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832000 Ave neighs/atom = 458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13796.413 -13796.413 -13982.991 -13982.991 360.94752 360.94752 47655.701 47655.701 1212.9522 1212.9522 2000 -13814.412 -13814.412 -13984.466 -13984.466 328.98026 328.98026 47662.306 47662.306 259.26261 259.26261 Loop time of 125.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.690 ns/day, 34.765 hours/ns, 7.990 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.52 | 124.52 | 124.52 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2253 | 0.2253 | 0.2253 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34018 | 0.34018 | 0.34018 | 0.0 | 0.27 Other | | 0.06458 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13896 ave 13896 max 13896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85794e+06 ave 1.85794e+06 max 1.85794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857944 Ave neighs/atom = 464.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13814.412 -13814.412 -13984.466 -13984.466 328.98026 328.98026 47662.306 47662.306 259.26261 259.26261 3000 -13805.322 -13805.322 -13980.66 -13980.66 339.20448 339.20448 47673.075 47673.075 443.2033 443.2033 Loop time of 111.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.975 hours/ns, 8.968 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.89 | 110.89 | 110.89 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 0.09 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.49132 | 0.49132 | 0.49132 | 0.0 | 0.44 Other | | 0.02428 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13871 ave 13871 max 13871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85822e+06 ave 1.85822e+06 max 1.85822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858224 Ave neighs/atom = 464.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13805.322 -13805.322 -13980.66 -13980.66 339.20448 339.20448 47673.075 47673.075 443.2033 443.2033 4000 -13812.116 -13812.116 -13983.317 -13983.317 331.19967 331.19967 47682.946 47682.946 -163.40087 -163.40087 Loop time of 94.2641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.184 hours/ns, 10.608 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.681 | 93.681 | 93.681 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14361 | 0.14361 | 0.14361 | 0.0 | 0.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.37514 | 0.37514 | 0.37514 | 0.0 | 0.40 Other | | 0.06448 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13840 ave 13840 max 13840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8578e+06 ave 1.8578e+06 max 1.8578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857804 Ave neighs/atom = 464.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13812.116 -13812.116 -13983.317 -13983.317 331.19967 331.19967 47682.946 47682.946 -163.40087 -163.40087 5000 -13806.28 -13806.28 -13982.316 -13982.316 340.55324 340.55324 47691.484 47691.484 -272.87366 -272.87366 Loop time of 81.0026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.501 hours/ns, 12.345 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.552 | 80.552 | 80.552 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14411 | 0.14411 | 0.14411 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28233 | 0.28233 | 0.28233 | 0.0 | 0.35 Other | | 0.02449 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13853 ave 13853 max 13853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85713e+06 ave 1.85713e+06 max 1.85713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857132 Ave neighs/atom = 464.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.59737835615, Press = 497.899193892381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13806.28 -13806.28 -13982.316 -13982.316 340.55324 340.55324 47691.484 47691.484 -272.87366 -272.87366 6000 -13810.966 -13810.966 -13983.952 -13983.952 334.65464 334.65464 47700.037 47700.037 -470.60695 -470.60695 Loop time of 89.0901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.747 hours/ns, 11.225 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.578 | 88.578 | 88.578 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36492 | 0.36492 | 0.36492 | 0.0 | 0.41 Other | | 0.02427 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85679e+06 ave 1.85679e+06 max 1.85679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856790 Ave neighs/atom = 464.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.450693194354, Press = 70.309725582519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13810.966 -13810.966 -13983.952 -13983.952 334.65464 334.65464 47700.037 47700.037 -470.60695 -470.60695 7000 -13808.21 -13808.21 -13982.858 -13982.858 337.86762 337.86762 47725.213 47725.213 -1257.7527 -1257.7527 Loop time of 92.5634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.712 hours/ns, 10.803 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.932 | 91.932 | 91.932 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18288 | 0.18288 | 0.18288 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40393 | 0.40393 | 0.40393 | 0.0 | 0.44 Other | | 0.04423 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13874 ave 13874 max 13874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85558e+06 ave 1.85558e+06 max 1.85558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855584 Ave neighs/atom = 463.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.001981536754, Press = 42.2717489630084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13808.21 -13808.21 -13982.858 -13982.858 337.86762 337.86762 47725.213 47725.213 -1257.7527 -1257.7527 8000 -13809.298 -13809.298 -13981.162 -13981.162 332.4827 332.4827 47715.371 47715.371 -954.76703 -954.76703 Loop time of 78.1043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.696 hours/ns, 12.803 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.614 | 77.614 | 77.614 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32319 | 0.32319 | 0.32319 | 0.0 | 0.41 Other | | 0.04429 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13837 ave 13837 max 13837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85555e+06 ave 1.85555e+06 max 1.85555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855554 Ave neighs/atom = 463.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447436208233, Press = 17.3109093380124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13809.298 -13809.298 -13981.162 -13981.162 332.4827 332.4827 47715.371 47715.371 -954.76703 -954.76703 9000 -13808.779 -13808.779 -13981.885 -13981.885 334.88543 334.88543 47702.299 47702.299 -551.16571 -551.16571 Loop time of 83.7654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.268 hours/ns, 11.938 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.299 | 83.299 | 83.299 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26133 | 0.26133 | 0.26133 | 0.0 | 0.31 Other | | 0.08407 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13843 ave 13843 max 13843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8563e+06 ave 1.8563e+06 max 1.8563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856304 Ave neighs/atom = 464.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561223831077, Press = 6.91838341955964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13808.779 -13808.779 -13981.885 -13981.885 334.88543 334.88543 47702.299 47702.299 -551.16571 -551.16571 10000 -13805.963 -13805.963 -13980.769 -13980.769 338.17275 338.17275 47694.731 47694.731 -299.04028 -299.04028 Loop time of 91.4119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.392 hours/ns, 10.939 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.884 | 90.884 | 90.884 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14183 | 0.14183 | 0.14183 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28151 | 0.28151 | 0.28151 | 0.0 | 0.31 Other | | 0.104 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13807 ave 13807 max 13807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8564e+06 ave 1.8564e+06 max 1.8564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856404 Ave neighs/atom = 464.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.876601268203, Press = 5.06859901154131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13805.963 -13805.963 -13980.769 -13980.769 338.17275 338.17275 47694.731 47694.731 -299.04028 -299.04028 11000 -13809.62 -13809.62 -13979.874 -13979.874 329.36936 329.36936 47688.258 47688.258 -156.57112 -156.57112 Loop time of 91.5569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.432 hours/ns, 10.922 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.049 | 91.049 | 91.049 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16204 | 0.16204 | 0.16204 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2814 | 0.2814 | 0.2814 | 0.0 | 0.31 Other | | 0.0646 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13816 ave 13816 max 13816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85741e+06 ave 1.85741e+06 max 1.85741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857408 Ave neighs/atom = 464.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.858056196301, Press = 4.04662881875275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13809.62 -13809.62 -13979.874 -13979.874 329.36936 329.36936 47688.258 47688.258 -156.57112 -156.57112 12000 -13806.22 -13806.22 -13982.282 -13982.282 340.60361 340.60361 47690.317 47690.317 -141.40282 -141.40282 Loop time of 91.7373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.483 hours/ns, 10.901 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.23 | 91.23 | 91.23 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30147 | 0.30147 | 0.30147 | 0.0 | 0.33 Other | | 0.04409 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13828 ave 13828 max 13828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85771e+06 ave 1.85771e+06 max 1.85771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857714 Ave neighs/atom = 464.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.120039926044, Press = 1.46163023271318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13806.22 -13806.22 -13982.282 -13982.282 340.60361 340.60361 47690.317 47690.317 -141.40282 -141.40282 13000 -13814.208 -13814.208 -13984.929 -13984.929 330.27146 330.27146 47672.922 47672.922 13.860283 13.860283 Loop time of 86.1595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.933 hours/ns, 11.606 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.754 | 85.754 | 85.754 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26042 | 0.26042 | 0.26042 | 0.0 | 0.30 Other | | 0.0437 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13894 ave 13894 max 13894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85703e+06 ave 1.85703e+06 max 1.85703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857028 Ave neighs/atom = 464.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.889117742729, Press = 0.889500372945044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13814.208 -13814.208 -13984.929 -13984.929 330.27146 330.27146 47672.922 47672.922 13.860283 13.860283 14000 -13810.586 -13810.586 -13980.869 -13980.869 329.42297 329.42297 47687.522 47687.522 -215.00447 -215.00447 Loop time of 95.1637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.434 hours/ns, 10.508 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.609 | 94.609 | 94.609 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20095 | 0.20095 | 0.20095 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32963 | 0.32963 | 0.32963 | 0.0 | 0.35 Other | | 0.02388 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13873 ave 13873 max 13873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85861e+06 ave 1.85861e+06 max 1.85861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858614 Ave neighs/atom = 464.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.855036755269, Press = -1.65323394456761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13810.586 -13810.586 -13980.869 -13980.869 329.42297 329.42297 47687.522 47687.522 -215.00447 -215.00447 15000 -13809.42 -13809.42 -13980.281 -13980.281 330.54344 330.54344 47672.617 47672.617 373.20552 373.20552 Loop time of 99.3838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.607 hours/ns, 10.062 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.858 | 98.858 | 98.858 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12036 | 0.12036 | 0.12036 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29101 | 0.29101 | 0.29101 | 0.0 | 0.29 Other | | 0.1139 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13840 ave 13840 max 13840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85775e+06 ave 1.85775e+06 max 1.85775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857752 Ave neighs/atom = 464.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.865924730422, Press = -3.32486712243464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13809.42 -13809.42 -13980.281 -13980.281 330.54344 330.54344 47672.617 47672.617 373.20552 373.20552 16000 -13806.95 -13806.95 -13980.729 -13980.729 336.18822 336.18822 47642.188 47642.188 1096.8499 1096.8499 Loop time of 102.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.546 hours/ns, 9.731 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.17 | 102.17 | 102.17 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14021 | 0.14021 | 0.14021 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36773 | 0.36773 | 0.36773 | 0.0 | 0.36 Other | | 0.08366 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85827e+06 ave 1.85827e+06 max 1.85827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858272 Ave neighs/atom = 464.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.960712465643, Press = -3.16463360976052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13806.95 -13806.95 -13980.729 -13980.729 336.18822 336.18822 47642.188 47642.188 1096.8499 1096.8499 17000 -13809.976 -13809.976 -13985.078 -13985.078 338.74713 338.74713 47653.658 47653.658 692.94061 692.94061 Loop time of 117.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.638 hours/ns, 8.511 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.73 | 116.73 | 116.73 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34097 | 0.34097 | 0.34097 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32106 | 0.32106 | 0.32106 | 0.0 | 0.27 Other | | 0.1045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13855 ave 13855 max 13855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86017e+06 ave 1.86017e+06 max 1.86017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860166 Ave neighs/atom = 465.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.777379330817, Press = -0.519996027403128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13809.976 -13809.976 -13985.078 -13985.078 338.74713 338.74713 47653.658 47653.658 692.94061 692.94061 18000 -13810.653 -13810.653 -13981.393 -13981.393 330.30891 330.30891 47671.485 47671.485 378.47801 378.47801 Loop time of 117.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.538 hours/ns, 8.537 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.51 | 116.51 | 116.51 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18006 | 0.18006 | 0.18006 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38537 | 0.38537 | 0.38537 | 0.0 | 0.33 Other | | 0.06356 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13873 ave 13873 max 13873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85834e+06 ave 1.85834e+06 max 1.85834e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858342 Ave neighs/atom = 464.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.549659146599, Press = 1.64556101280556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13810.653 -13810.653 -13981.393 -13981.393 330.30891 330.30891 47671.485 47671.485 378.47801 378.47801 19000 -13809.28 -13809.28 -13983 -13983 336.07235 336.07235 47669.765 47669.765 187.79328 187.79328 Loop time of 113.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.609 hours/ns, 8.788 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.23 | 113.23 | 113.23 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12365 | 0.12365 | 0.12365 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41856 | 0.41856 | 0.41856 | 0.0 | 0.37 Other | | 0.02351 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85786e+06 ave 1.85786e+06 max 1.85786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857860 Ave neighs/atom = 464.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.534411948745, Press = 2.44329731839098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13809.28 -13809.28 -13983 -13983 336.07235 336.07235 47669.765 47669.765 187.79328 187.79328 20000 -13808.424 -13808.424 -13979.591 -13979.591 331.13419 331.13419 47673.49 47673.49 307.61235 307.61235 Loop time of 112.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.134 hours/ns, 8.922 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.65 | 111.65 | 111.65 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16387 | 0.16387 | 0.16387 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25003 | 0.25003 | 0.25003 | 0.0 | 0.22 Other | | 0.02349 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13835 ave 13835 max 13835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85776e+06 ave 1.85776e+06 max 1.85776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857762 Ave neighs/atom = 464.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405842826234, Press = 2.33733449381912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13808.424 -13808.424 -13979.591 -13979.591 331.13419 331.13419 47673.49 47673.49 307.61235 307.61235 21000 -13806.977 -13806.977 -13980.994 -13980.994 336.64644 336.64644 47680.447 47680.447 153.85365 153.85365 Loop time of 112.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.181 hours/ns, 8.909 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.63 | 111.63 | 111.63 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41706 | 0.41706 | 0.41706 | 0.0 | 0.37 Other | | 0.04338 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13837 ave 13837 max 13837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85814e+06 ave 1.85814e+06 max 1.85814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858142 Ave neighs/atom = 464.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.315719852439, Press = 1.76264489498084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13806.977 -13806.977 -13980.994 -13980.994 336.64644 336.64644 47680.447 47680.447 153.85365 153.85365 22000 -13810.019 -13810.019 -13982.836 -13982.836 334.32639 334.32639 47667.733 47667.733 299.9606 299.9606 Loop time of 113.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.413 hours/ns, 8.843 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.34 | 112.34 | 112.34 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19814 | 0.19814 | 0.19814 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48868 | 0.48868 | 0.48868 | 0.0 | 0.43 Other | | 0.05374 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13808 ave 13808 max 13808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85769e+06 ave 1.85769e+06 max 1.85769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857690 Ave neighs/atom = 464.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184177504722, Press = 2.76038557910908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13810.019 -13810.019 -13982.836 -13982.836 334.32639 334.32639 47667.733 47667.733 299.9606 299.9606 23000 -13811.822 -13811.822 -13983.534 -13983.534 332.18842 332.18842 47665.661 47665.661 371.26371 371.26371 Loop time of 111.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.972 hours/ns, 8.969 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.94 | 110.94 | 110.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24 | 0.24 | 0.24 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29802 | 0.29802 | 0.29802 | 0.0 | 0.27 Other | | 0.02342 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13802 ave 13802 max 13802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85868e+06 ave 1.85868e+06 max 1.85868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858682 Ave neighs/atom = 464.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194257894882, Press = 3.57566376081414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13811.822 -13811.822 -13983.534 -13983.534 332.18842 332.18842 47665.661 47665.661 371.26371 371.26371 24000 -13803.874 -13803.874 -13978.246 -13978.246 337.33381 337.33381 47681.569 47681.569 284.33077 284.33077 Loop time of 109.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.416 hours/ns, 9.133 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.78 | 108.78 | 108.78 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1702 | 0.1702 | 0.1702 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47787 | 0.47787 | 0.47787 | 0.0 | 0.44 Other | | 0.07376 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13877 ave 13877 max 13877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85779e+06 ave 1.85779e+06 max 1.85779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857788 Ave neighs/atom = 464.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.289535459905, Press = 3.8012492936015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13803.874 -13803.874 -13978.246 -13978.246 337.33381 337.33381 47681.569 47681.569 284.33077 284.33077 25000 -13811.868 -13811.868 -13980.129 -13980.129 325.51253 325.51253 47702.019 47702.019 -440.33887 -440.33887 Loop time of 107.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.900 hours/ns, 9.290 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.04 | 107.04 | 107.04 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2604 | 0.2604 | 0.2604 | 0.0 | 0.24 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.29691 | 0.29691 | 0.29691 | 0.0 | 0.28 Other | | 0.04368 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13838 ave 13838 max 13838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85783e+06 ave 1.85783e+06 max 1.85783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857830 Ave neighs/atom = 464.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.279194346746, Press = 3.88328840798606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13811.868 -13811.868 -13980.129 -13980.129 325.51253 325.51253 47702.019 47702.019 -440.33887 -440.33887 26000 -13809.32 -13809.32 -13978.061 -13978.061 326.44095 326.44095 47740.224 47740.224 -1547.808 -1547.808 Loop time of 109.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.369 hours/ns, 9.147 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.68 | 108.68 | 108.68 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16 | 0.16 | 0.16 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38822 | 0.38822 | 0.38822 | 0.0 | 0.36 Other | | 0.104 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13810 ave 13810 max 13810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85618e+06 ave 1.85618e+06 max 1.85618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856176 Ave neighs/atom = 464.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.266295997726, Press = 4.09952485636886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13809.32 -13809.32 -13978.061 -13978.061 326.44095 326.44095 47740.224 47740.224 -1547.808 -1547.808 27000 -13810.213 -13810.213 -13981.2 -13981.2 330.78661 330.78661 47728.372 47728.372 -1299.5118 -1299.5118 Loop time of 109.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.381 hours/ns, 9.143 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.71 | 108.71 | 108.71 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43965 | 0.43965 | 0.43965 | 0.0 | 0.40 Other | | 0.06387 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13800 ave 13800 max 13800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85563e+06 ave 1.85563e+06 max 1.85563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855630 Ave neighs/atom = 463.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236544917043, Press = 2.44950356444373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13810.213 -13810.213 -13981.2 -13981.2 330.78661 330.78661 47728.372 47728.372 -1299.5118 -1299.5118 28000 -13804.655 -13804.655 -13979.787 -13979.787 338.80528 338.80528 47711.505 47711.505 -566.61444 -566.61444 Loop time of 106.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.487 hours/ns, 9.420 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.59 | 105.59 | 105.59 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16055 | 0.16055 | 0.16055 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35932 | 0.35932 | 0.35932 | 0.0 | 0.34 Other | | 0.04384 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13835 ave 13835 max 13835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85509e+06 ave 1.85509e+06 max 1.85509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855088 Ave neighs/atom = 463.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303179375194, Press = 1.18839953012768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13804.655 -13804.655 -13979.787 -13979.787 338.80528 338.80528 47711.505 47711.505 -566.61444 -566.61444 29000 -13811.116 -13811.116 -13983.823 -13983.823 334.11235 334.11235 47696.005 47696.005 -518.0467 -518.0467 Loop time of 102.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.482 hours/ns, 9.753 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.04 | 102.04 | 102.04 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099907 | 0.099907 | 0.099907 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34336 | 0.34336 | 0.34336 | 0.0 | 0.33 Other | | 0.05359 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13830 ave 13830 max 13830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8564e+06 ave 1.8564e+06 max 1.8564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856398 Ave neighs/atom = 464.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.355761273315, Press = 0.974411359158594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13811.116 -13811.116 -13983.823 -13983.823 334.11235 334.11235 47696.005 47696.005 -518.0467 -518.0467 30000 -13807.664 -13807.664 -13981.622 -13981.622 336.53336 336.53336 47720.414 47720.414 -1084.5809 -1084.5809 Loop time of 99.8499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.736 hours/ns, 10.015 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.278 | 99.278 | 99.278 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16 | 0.16 | 0.16 | 0.0 | 0.16 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.3478 | 0.3478 | 0.3478 | 0.0 | 0.35 Other | | 0.06369 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13859 ave 13859 max 13859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85647e+06 ave 1.85647e+06 max 1.85647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856468 Ave neighs/atom = 464.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396629647336, Press = 1.15359476170952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13807.664 -13807.664 -13981.622 -13981.622 336.53336 336.53336 47720.414 47720.414 -1084.5809 -1084.5809 31000 -13810.783 -13810.783 -13982.079 -13982.079 331.38277 331.38277 47761.586 47761.586 -2309.7008 -2309.7008 Loop time of 89.8437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.957 hours/ns, 11.130 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.281 | 89.281 | 89.281 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17982 | 0.17982 | 0.17982 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33867 | 0.33867 | 0.33867 | 0.0 | 0.38 Other | | 0.04383 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13826 ave 13826 max 13826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85624e+06 ave 1.85624e+06 max 1.85624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856242 Ave neighs/atom = 464.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.466615298661, Press = 0.753077541217937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13810.783 -13810.783 -13982.079 -13982.079 331.38277 331.38277 47761.586 47761.586 -2309.7008 -2309.7008 32000 -13806.948 -13806.948 -13977.969 -13977.969 330.85137 330.85137 47762.922 47762.922 -1993.9829 -1993.9829 Loop time of 92.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.762 hours/ns, 10.783 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.262 | 92.262 | 92.262 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27734 | 0.27734 | 0.27734 | 0.0 | 0.30 Other | | 0.04342 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13797 ave 13797 max 13797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85384e+06 ave 1.85384e+06 max 1.85384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1853842 Ave neighs/atom = 463.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.479502158795, Press = 0.235138949153487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13806.948 -13806.948 -13977.969 -13977.969 330.85137 330.85137 47762.922 47762.922 -1993.9829 -1993.9829 33000 -13805.85 -13805.85 -13977.827 -13977.827 332.70165 332.70165 47731.391 47731.391 -1107.3156 -1107.3156 Loop time of 92.1138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.587 hours/ns, 10.856 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.754 | 91.754 | 91.754 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13862 | 0.13862 | 0.13862 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19772 | 0.19772 | 0.19772 | 0.0 | 0.21 Other | | 0.02338 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13749 ave 13749 max 13749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85386e+06 ave 1.85386e+06 max 1.85386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1853862 Ave neighs/atom = 463.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.515676048515, Press = -0.0552645711197405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13805.85 -13805.85 -13977.827 -13977.827 332.70165 332.70165 47731.391 47731.391 -1107.3156 -1107.3156 34000 -13811.055 -13811.055 -13982.42 -13982.42 331.5184 331.5184 47701.674 47701.674 -645.50704 -645.50704 Loop time of 94.2548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.182 hours/ns, 10.610 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.644 | 93.644 | 93.644 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37817 | 0.37817 | 0.37817 | 0.0 | 0.40 Other | | 0.07358 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13823 ave 13823 max 13823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85594e+06 ave 1.85594e+06 max 1.85594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855942 Ave neighs/atom = 463.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.491909511168, Press = -0.567746577263938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13811.055 -13811.055 -13982.42 -13982.42 331.5184 331.5184 47701.674 47701.674 -645.50704 -645.50704 35000 -13807.226 -13807.226 -13981.099 -13981.099 336.36967 336.36967 47682.314 47682.314 41.265802 41.265802 Loop time of 94.2316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.175 hours/ns, 10.612 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.677 | 93.677 | 93.677 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14391 | 0.14391 | 0.14391 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33695 | 0.33695 | 0.33695 | 0.0 | 0.36 Other | | 0.07351 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13835 ave 13835 max 13835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85658e+06 ave 1.85658e+06 max 1.85658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856580 Ave neighs/atom = 464.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.499284389579, Press = 0.0337851213505426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13807.226 -13807.226 -13981.099 -13981.099 336.36967 336.36967 47682.314 47682.314 41.265802 41.265802 36000 -13814.541 -13814.541 -13983.732 -13983.732 327.31115 327.31115 47665.338 47665.338 272.88791 272.88791 Loop time of 90.5948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.165 hours/ns, 11.038 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.072 | 90.072 | 90.072 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17023 | 0.17023 | 0.17023 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25709 | 0.25709 | 0.25709 | 0.0 | 0.28 Other | | 0.09577 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13855 ave 13855 max 13855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.858e+06 ave 1.858e+06 max 1.858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858000 Ave neighs/atom = 464.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447228769816, Press = 0.346127294406461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13814.541 -13814.541 -13983.732 -13983.732 327.31115 327.31115 47665.338 47665.338 272.88791 272.88791 37000 -13808.685 -13808.685 -13981.304 -13981.304 333.94339 333.94339 47691.857 47691.857 -287.20722 -287.20722 Loop time of 88.1877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.497 hours/ns, 11.339 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.651 | 87.651 | 87.651 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13921 | 0.13921 | 0.13921 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37278 | 0.37278 | 0.37278 | 0.0 | 0.42 Other | | 0.02442 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85846e+06 ave 1.85846e+06 max 1.85846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858464 Ave neighs/atom = 464.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.461492358837, Press = 0.606424533601851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13808.685 -13808.685 -13981.304 -13981.304 333.94339 333.94339 47691.857 47691.857 -287.20722 -287.20722 38000 -13807.496 -13807.496 -13979.4 -13979.4 332.55993 332.55993 47704.242 47704.242 -499.76579 -499.76579 Loop time of 89.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.938 hours/ns, 11.139 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.35 | 89.35 | 89.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2807 | 0.2807 | 0.2807 | 0.0 | 0.31 Other | | 0.02328 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13828 ave 13828 max 13828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85682e+06 ave 1.85682e+06 max 1.85682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856824 Ave neighs/atom = 464.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.463296484864, Press = 0.721662251501606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13807.496 -13807.496 -13979.4 -13979.4 332.55993 332.55993 47704.242 47704.242 -499.76579 -499.76579 39000 -13811.887 -13811.887 -13982.926 -13982.926 330.88507 330.88507 47700.907 47700.907 -547.3273 -547.3273 Loop time of 100.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.048 hours/ns, 9.904 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.46 | 100.46 | 100.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13951 | 0.13951 | 0.13951 | 0.0 | 0.14 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34813 | 0.34813 | 0.34813 | 0.0 | 0.34 Other | | 0.02347 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13815 ave 13815 max 13815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8566e+06 ave 1.8566e+06 max 1.8566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856600 Ave neighs/atom = 464.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.516524700606, Press = 0.615592872347409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13811.887 -13811.887 -13982.926 -13982.926 330.88507 330.88507 47700.907 47700.907 -547.3273 -547.3273 40000 -13807.84 -13807.84 -13982.119 -13982.119 337.15333 337.15333 47720.011 47720.011 -948.97645 -948.97645 Loop time of 97.2127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.004 hours/ns, 10.287 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.632 | 96.632 | 96.632 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39798 | 0.39798 | 0.39798 | 0.0 | 0.41 Other | | 0.04337 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13837 ave 13837 max 13837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8564e+06 ave 1.8564e+06 max 1.8564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856404 Ave neighs/atom = 464.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.50438456785, Press = 0.465626353534948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13807.84 -13807.84 -13982.119 -13982.119 337.15333 337.15333 47720.011 47720.011 -948.97645 -948.97645 41000 -13811.356 -13811.356 -13980.367 -13980.367 326.96208 326.96208 47724.774 47724.774 -1046.5511 -1046.5511 Loop time of 91.4792 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.411 hours/ns, 10.931 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.005 | 91.005 | 91.005 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.13 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.33021 | 0.33021 | 0.33021 | 0.0 | 0.36 Other | | 0.02349 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13840 ave 13840 max 13840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85526e+06 ave 1.85526e+06 max 1.85526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855258 Ave neighs/atom = 463.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425597217741, Press = 0.519984182164978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13811.356 -13811.356 -13980.367 -13980.367 326.96208 326.96208 47724.774 47724.774 -1046.5511 -1046.5511 42000 -13811.015 -13811.015 -13984.479 -13984.479 335.57817 335.57817 47733.349 47733.349 -1491.8829 -1491.8829 Loop time of 86.1841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.940 hours/ns, 11.603 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.704 | 85.704 | 85.704 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1445 | 0.1445 | 0.1445 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29179 | 0.29179 | 0.29179 | 0.0 | 0.34 Other | | 0.04363 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13828 ave 13828 max 13828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85512e+06 ave 1.85512e+06 max 1.85512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855116 Ave neighs/atom = 463.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.41256573253, Press = 0.189810704899986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13811.015 -13811.015 -13984.479 -13984.479 335.57817 335.57817 47733.349 47733.349 -1491.8829 -1491.8829 43000 -13808.114 -13808.114 -13979.853 -13979.853 332.24102 332.24102 47749.882 47749.882 -1668.1021 -1668.1021 Loop time of 84.4072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.446 hours/ns, 11.847 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.005 | 84.005 | 84.005 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099531 | 0.099531 | 0.099531 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23934 | 0.23934 | 0.23934 | 0.0 | 0.28 Other | | 0.0636 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13830 ave 13830 max 13830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85465e+06 ave 1.85465e+06 max 1.85465e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854652 Ave neighs/atom = 463.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.389786892038, Press = -0.387146536615538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13808.114 -13808.114 -13979.853 -13979.853 332.24102 332.24102 47749.882 47749.882 -1668.1021 -1668.1021 44000 -13814.051 -13814.051 -13984.052 -13984.052 328.8792 328.8792 47727.108 47727.108 -1342.0277 -1342.0277 Loop time of 84.9218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.589 hours/ns, 11.776 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.402 | 84.402 | 84.402 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27415 | 0.27415 | 0.27415 | 0.0 | 0.32 Other | | 0.1038 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13789 ave 13789 max 13789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85402e+06 ave 1.85402e+06 max 1.85402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854022 Ave neighs/atom = 463.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.354640331935, Press = -0.92714865030729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13814.051 -13814.051 -13984.052 -13984.052 328.8792 328.8792 47727.108 47727.108 -1342.0277 -1342.0277 45000 -13806.209 -13806.209 -13979.828 -13979.828 335.87645 335.87645 47715.839 47715.839 -821.08231 -821.08231 Loop time of 94.8431 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.345 hours/ns, 10.544 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.383 | 94.383 | 94.383 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1998 | 0.1998 | 0.1998 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21863 | 0.21863 | 0.21863 | 0.0 | 0.23 Other | | 0.04186 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13827 ave 13827 max 13827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85493e+06 ave 1.85493e+06 max 1.85493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854926 Ave neighs/atom = 463.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.349954553062, Press = -0.772928818453278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13806.209 -13806.209 -13979.828 -13979.828 335.87645 335.87645 47715.839 47715.839 -821.08231 -821.08231 46000 -13811.684 -13811.684 -13978.344 -13978.344 322.41647 322.41647 47687.114 47687.114 -48.439637 -48.439637 Loop time of 93.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.919 ns/day, 26.111 hours/ns, 10.638 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.537 | 93.537 | 93.537 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28826 | 0.28826 | 0.28826 | 0.0 | 0.31 Other | | 0.0238 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13826 ave 13826 max 13826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85641e+06 ave 1.85641e+06 max 1.85641e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856414 Ave neighs/atom = 464.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374718769783, Press = -0.562483490012271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13811.684 -13811.684 -13978.344 -13978.344 322.41647 322.41647 47687.114 47687.114 -48.439637 -48.439637 47000 -13801.785 -13801.785 -13979.245 -13979.245 343.30878 343.30878 47688.217 47688.217 53.488027 53.488027 Loop time of 90.1576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.044 hours/ns, 11.092 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.546 | 89.546 | 89.546 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24998 | 0.24998 | 0.24998 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31817 | 0.31817 | 0.31817 | 0.0 | 0.35 Other | | 0.04353 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13835 ave 13835 max 13835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85767e+06 ave 1.85767e+06 max 1.85767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857672 Ave neighs/atom = 464.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.406225986851, Press = -0.831714359962975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13801.785 -13801.785 -13979.245 -13979.245 343.30878 343.30878 47688.217 47688.217 53.488027 53.488027 48000 -13810.124 -13810.124 -13982.552 -13982.552 333.57401 333.57401 47597.75 47597.75 2279.8638 2279.8638 Loop time of 87.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.351 hours/ns, 11.407 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.125 | 87.125 | 87.125 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.18 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31687 | 0.31687 | 0.31687 | 0.0 | 0.36 Other | | 0.06361 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13802 ave 13802 max 13802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85749e+06 ave 1.85749e+06 max 1.85749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857494 Ave neighs/atom = 464.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.410515325834, Press = -1.77188635427869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13810.124 -13810.124 -13982.552 -13982.552 333.57401 333.57401 47597.75 47597.75 2279.8638 2279.8638 49000 -13809.315 -13809.315 -13985.403 -13985.403 340.65387 340.65387 47616.76 47616.76 1638.3767 1638.3767 Loop time of 80.6787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.411 hours/ns, 12.395 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.068 | 80.068 | 80.068 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42788 | 0.42788 | 0.42788 | 0.0 | 0.53 Other | | 0.06327 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13889 ave 13889 max 13889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8619e+06 ave 1.8619e+06 max 1.8619e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861898 Ave neighs/atom = 465.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.407653580755, Press = -0.721764081433031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13809.315 -13809.315 -13985.403 -13985.403 340.65387 340.65387 47616.76 47616.76 1638.3767 1638.3767 50000 -13806.119 -13806.119 -13977.28 -13977.28 331.12207 331.12207 47640.636 47640.636 1447.9932 1447.9932 Loop time of 83.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.180 hours/ns, 11.983 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.926 | 82.926 | 82.926 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20195 | 0.20195 | 0.20195 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27765 | 0.27765 | 0.27765 | 0.0 | 0.33 Other | | 0.04342 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13842 ave 13842 max 13842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86025e+06 ave 1.86025e+06 max 1.86025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860254 Ave neighs/atom = 465.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388311150682, Press = 0.126257335473755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13806.119 -13806.119 -13977.28 -13977.28 331.12207 331.12207 47640.636 47640.636 1447.9932 1447.9932 51000 -13811.221 -13811.221 -13983.482 -13983.482 333.24976 333.24976 47656.044 47656.044 641.94382 641.94382 Loop time of 75.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.932 hours/ns, 13.270 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.823 | 74.823 | 74.823 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20008 | 0.20008 | 0.20008 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30921 | 0.30921 | 0.30921 | 0.0 | 0.41 Other | | 0.0236 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86014e+06 ave 1.86014e+06 max 1.86014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860140 Ave neighs/atom = 465.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.403516244575, Press = 0.425148784732327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13811.221 -13811.221 -13983.482 -13983.482 333.24976 333.24976 47656.044 47656.044 641.94382 641.94382 52000 -13804.639 -13804.639 -13979.478 -13979.478 338.23803 338.23803 47659.378 47659.378 983.99284 983.99284 Loop time of 71.8784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.966 hours/ns, 13.912 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.438 | 71.438 | 71.438 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2782 | 0.2782 | 0.2782 | 0.0 | 0.39 Other | | 0.04333 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13880 ave 13880 max 13880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85895e+06 ave 1.85895e+06 max 1.85895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858946 Ave neighs/atom = 464.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.432437992934, Press = 0.588257779248285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13804.639 -13804.639 -13979.478 -13979.478 338.23803 338.23803 47659.378 47659.378 983.99284 983.99284 53000 -13809.827 -13809.827 -13982.835 -13982.835 334.69658 334.69658 47631.439 47631.439 1356.8676 1356.8676 Loop time of 70.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.518 hours/ns, 14.232 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.886 | 69.886 | 69.886 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098986 | 0.098986 | 0.098986 | 0.0 | 0.14 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.23687 | 0.23687 | 0.23687 | 0.0 | 0.34 Other | | 0.04314 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13799 ave 13799 max 13799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8586e+06 ave 1.8586e+06 max 1.8586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858604 Ave neighs/atom = 464.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45513122143, Press = 0.945702988054405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13809.827 -13809.827 -13982.835 -13982.835 334.69658 334.69658 47631.439 47631.439 1356.8676 1356.8676 54000 -13807.12 -13807.12 -13981.863 -13981.863 338.05284 338.05284 47632.506 47632.506 1291.3244 1291.3244 Loop time of 72.8224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.228 hours/ns, 13.732 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.388 | 72.388 | 72.388 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099135 | 0.099135 | 0.099135 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27139 | 0.27139 | 0.27139 | 0.0 | 0.37 Other | | 0.06335 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13866 ave 13866 max 13866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86002e+06 ave 1.86002e+06 max 1.86002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860022 Ave neighs/atom = 465.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.469943429511, Press = 1.50884127465196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13807.12 -13807.12 -13981.863 -13981.863 338.05284 338.05284 47632.506 47632.506 1291.3244 1291.3244 55000 -13810.264 -13810.264 -13982.459 -13982.459 333.12287 333.12287 47650.812 47650.812 787.84233 787.84233 Loop time of 72.5462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.152 hours/ns, 13.784 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.097 | 72.097 | 72.097 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27891 | 0.27891 | 0.27891 | 0.0 | 0.38 Other | | 0.04355 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13840 ave 13840 max 13840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86121e+06 ave 1.86121e+06 max 1.86121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861210 Ave neighs/atom = 465.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.463508811947, Press = 1.43007542947695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13810.264 -13810.264 -13982.459 -13982.459 333.12287 333.12287 47650.812 47650.812 787.84233 787.84233 56000 -13816.999 -13816.999 -13984.444 -13984.444 323.93386 323.93386 47663.507 47663.507 201.66759 201.66759 Loop time of 69.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.443 hours/ns, 14.286 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.643 | 69.643 | 69.643 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078937 | 0.078937 | 0.078937 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19823 | 0.19823 | 0.19823 | 0.0 | 0.28 Other | | 0.07631 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13864 ave 13864 max 13864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85946e+06 ave 1.85946e+06 max 1.85946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1859460 Ave neighs/atom = 464.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.457981568847, Press = 1.20611174062892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13816.999 -13816.999 -13984.444 -13984.444 323.93386 323.93386 47663.507 47663.507 201.66759 201.66759 57000 -13808.391 -13808.391 -13978.666 -13978.666 329.40775 329.40775 47684.547 47684.547 129.86715 129.86715 Loop time of 62.9552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.372 ns/day, 17.488 hours/ns, 15.884 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.623 | 62.623 | 62.623 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20814 | 0.20814 | 0.20814 | 0.0 | 0.33 Other | | 0.0233 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13863 ave 13863 max 13863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85899e+06 ave 1.85899e+06 max 1.85899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858994 Ave neighs/atom = 464.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.410492169603, Press = 0.845790037544712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13808.391 -13808.391 -13978.666 -13978.666 329.40775 329.40775 47684.547 47684.547 129.86715 129.86715 58000 -13809.504 -13809.504 -13982.741 -13982.741 335.13921 335.13921 47680.975 47680.975 -122.54752 -122.54752 Loop time of 64.4061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.891 hours/ns, 15.526 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.125 | 64.125 | 64.125 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079078 | 0.079078 | 0.079078 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1787 | 0.1787 | 0.1787 | 0.0 | 0.28 Other | | 0.02325 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13845 ave 13845 max 13845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8579e+06 ave 1.8579e+06 max 1.8579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857896 Ave neighs/atom = 464.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.395390412725, Press = 0.370545851959238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13809.504 -13809.504 -13982.741 -13982.741 335.13921 335.13921 47680.975 47680.975 -122.54752 -122.54752 59000 -13815.382 -13815.382 -13984.816 -13984.816 327.78087 327.78087 47664.886 47664.886 171.62079 171.62079 Loop time of 66.0288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.341 hours/ns, 15.145 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.569 | 65.569 | 65.569 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23773 | 0.23773 | 0.23773 | 0.0 | 0.36 Other | | 0.06336 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13816 ave 13816 max 13816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85807e+06 ave 1.85807e+06 max 1.85807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858070 Ave neighs/atom = 464.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369086577036, Press = 0.2404816133204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13815.382 -13815.382 -13984.816 -13984.816 327.78087 327.78087 47664.886 47664.886 171.62079 171.62079 60000 -13805.064 -13805.064 -13980.471 -13980.471 339.33595 339.33595 47680.838 47680.838 224.33365 224.33365 Loop time of 70.9569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.710 hours/ns, 14.093 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.574 | 70.574 | 70.574 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25936 | 0.25936 | 0.25936 | 0.0 | 0.37 Other | | 0.02355 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13849 ave 13849 max 13849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85854e+06 ave 1.85854e+06 max 1.85854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858544 Ave neighs/atom = 464.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.338227015281, Press = 0.249473527238012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13805.064 -13805.064 -13980.471 -13980.471 339.33595 339.33595 47680.838 47680.838 224.33365 224.33365 61000 -13809.059 -13809.059 -13978.826 -13978.826 328.42682 328.42682 47669.288 47669.288 464.84543 464.84543 Loop time of 81.7489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.708 hours/ns, 12.233 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.241 | 81.241 | 81.241 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.17 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34206 | 0.34206 | 0.34206 | 0.0 | 0.42 Other | | 0.02402 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13823 ave 13823 max 13823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85763e+06 ave 1.85763e+06 max 1.85763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857634 Ave neighs/atom = 464.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370146995407, Press = 0.374447934312648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13809.059 -13809.059 -13978.826 -13978.826 328.42682 328.42682 47669.288 47669.288 464.84543 464.84543 62000 -13807.241 -13807.241 -13976.222 -13976.222 326.90387 326.90387 47672.955 47672.955 536.82893 536.82893 Loop time of 73.712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.476 hours/ns, 13.566 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.285 | 73.285 | 73.285 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1413 | 0.1413 | 0.1413 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24188 | 0.24188 | 0.24188 | 0.0 | 0.33 Other | | 0.04404 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13838 ave 13838 max 13838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85822e+06 ave 1.85822e+06 max 1.85822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858222 Ave neighs/atom = 464.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359665815165, Press = 0.73087596497858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13807.241 -13807.241 -13976.222 -13976.222 326.90387 326.90387 47672.955 47672.955 536.82893 536.82893 63000 -13808.123 -13808.123 -13980.264 -13980.264 333.01901 333.01901 47661.98 47661.98 698.02018 698.02018 Loop time of 71.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.792 hours/ns, 14.035 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.884 | 70.884 | 70.884 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.17 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 0.31 Other | | 0.02575 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13853 ave 13853 max 13853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85876e+06 ave 1.85876e+06 max 1.85876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858758 Ave neighs/atom = 464.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369987295406, Press = 0.991785611190843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13808.123 -13808.123 -13980.264 -13980.264 333.01901 333.01901 47661.98 47661.98 698.02018 698.02018 64000 -13813.256 -13813.256 -13985.324 -13985.324 332.87645 332.87645 47683.028 47683.028 -249.6295 -249.6295 Loop time of 65.1603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.100 hours/ns, 15.347 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.851 | 64.851 | 64.851 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18329 | 0.18329 | 0.18329 | 0.0 | 0.28 Other | | 0.02429 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13838 ave 13838 max 13838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85889e+06 ave 1.85889e+06 max 1.85889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858892 Ave neighs/atom = 464.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358615620847, Press = 1.49322140101807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13813.256 -13813.256 -13985.324 -13985.324 332.87645 332.87645 47683.028 47683.028 -249.6295 -249.6295 65000 -13808.283 -13808.283 -13981.491 -13981.491 335.08245 335.08245 47723.12 47723.12 -1050.7097 -1050.7097 Loop time of 63.6847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.690 hours/ns, 15.702 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.254 | 63.254 | 63.254 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.19 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.28466 | 0.28466 | 0.28466 | 0.0 | 0.45 Other | | 0.02423 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13825 ave 13825 max 13825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85725e+06 ave 1.85725e+06 max 1.85725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857254 Ave neighs/atom = 464.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.377966931928, Press = 1.16179518096677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13808.283 -13808.283 -13981.491 -13981.491 335.08245 335.08245 47723.12 47723.12 -1050.7097 -1050.7097 66000 -13809.873 -13809.873 -13982.212 -13982.212 333.40185 333.40185 47698.18 47698.18 -522.55099 -522.55099 Loop time of 63.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.751 hours/ns, 15.649 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.495 | 63.495 | 63.495 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.35 Other | | 0.02423 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13800 ave 13800 max 13800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85523e+06 ave 1.85523e+06 max 1.85523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855232 Ave neighs/atom = 463.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.366614640758, Press = 0.509136903596705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13809.873 -13809.873 -13982.212 -13982.212 333.40185 333.40185 47698.18 47698.18 -522.55099 -522.55099 67000 -13807.677 -13807.677 -13978.65 -13978.65 330.75955 330.75955 47703.923 47703.923 -377.39327 -377.39327 Loop time of 59.6433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.568 hours/ns, 16.766 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.294 | 59.294 | 59.294 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22209 | 0.22209 | 0.22209 | 0.0 | 0.37 Other | | 0.02434 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13862 ave 13862 max 13862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85674e+06 ave 1.85674e+06 max 1.85674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856738 Ave neighs/atom = 464.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.368207742636, Press = 0.25068154776715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13807.677 -13807.677 -13978.65 -13978.65 330.75955 330.75955 47703.923 47703.923 -377.39327 -377.39327 68000 -13806.204 -13806.204 -13982.629 -13982.629 341.30768 341.30768 47716.179 47716.179 -1003.1364 -1003.1364 Loop time of 54.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.241 hours/ns, 18.225 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.518 | 54.518 | 54.518 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20327 | 0.20327 | 0.20327 | 0.0 | 0.37 Other | | 0.04449 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13882 ave 13882 max 13882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85677e+06 ave 1.85677e+06 max 1.85677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856768 Ave neighs/atom = 464.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.346281935138, Press = 0.341232946438552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13806.204 -13806.204 -13982.629 -13982.629 341.30768 341.30768 47716.179 47716.179 -1003.1364 -1003.1364 69000 -13812.554 -13812.554 -13980.584 -13980.584 325.06518 325.06518 47714.177 47714.177 -848.7636 -848.7636 Loop time of 69.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.196 hours/ns, 14.471 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.732 | 68.732 | 68.732 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099511 | 0.099511 | 0.099511 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2477 | 0.2477 | 0.2477 | 0.0 | 0.36 Other | | 0.0253 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13823 ave 13823 max 13823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85622e+06 ave 1.85622e+06 max 1.85622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856220 Ave neighs/atom = 464.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344256687442, Press = 0.222133927524442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13812.554 -13812.554 -13980.584 -13980.584 325.06518 325.06518 47714.177 47714.177 -848.7636 -848.7636 70000 -13807.458 -13807.458 -13977.541 -13977.541 329.03758 329.03758 47741.08 47741.08 -1463.4573 -1463.4573 Loop time of 79.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.014 hours/ns, 12.618 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.826 | 78.826 | 78.826 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22974 | 0.22974 | 0.22974 | 0.0 | 0.29 Other | | 0.06591 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13800 ave 13800 max 13800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85577e+06 ave 1.85577e+06 max 1.85577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855766 Ave neighs/atom = 463.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36245661113, Press = -0.149611438731282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13807.458 -13807.458 -13977.541 -13977.541 329.03758 329.03758 47741.08 47741.08 -1463.4573 -1463.4573 71000 -13809.849 -13809.849 -13980.316 -13980.316 329.78107 329.78107 47721.019 47721.019 -953.73973 -953.73973 Loop time of 71.698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.916 hours/ns, 13.947 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.347 | 71.347 | 71.347 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17823 | 0.17823 | 0.17823 | 0.0 | 0.25 Other | | 0.02554 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13793 ave 13793 max 13793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8561e+06 ave 1.8561e+06 max 1.8561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856104 Ave neighs/atom = 464.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.360090656388, Press = -0.515337002734606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13809.849 -13809.849 -13980.316 -13980.316 329.78107 329.78107 47721.019 47721.019 -953.73973 -953.73973 72000 -13805 -13805 -13979.507 -13979.507 337.59535 337.59535 47705.336 47705.336 -375.64795 -375.64795 Loop time of 76.5346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.260 hours/ns, 13.066 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.218 | 76.218 | 76.218 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085761 | 0.085761 | 0.085761 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20539 | 0.20539 | 0.20539 | 0.0 | 0.27 Other | | 0.02539 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13822 ave 13822 max 13822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85576e+06 ave 1.85576e+06 max 1.85576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855762 Ave neighs/atom = 463.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.382653401478, Press = -0.625314337642085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13805 -13805 -13979.507 -13979.507 337.59535 337.59535 47705.336 47705.336 -375.64795 -375.64795 73000 -13812.663 -13812.663 -13981.919 -13981.919 327.43727 327.43727 47665.034 47665.034 370.52252 370.52252 Loop time of 72.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.023 hours/ns, 13.873 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.634 | 71.634 | 71.634 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17598 | 0.17598 | 0.17598 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20746 | 0.20746 | 0.20746 | 0.0 | 0.29 Other | | 0.06554 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13864 ave 13864 max 13864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85622e+06 ave 1.85622e+06 max 1.85622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856218 Ave neighs/atom = 464.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36987319944, Press = -0.403909941132218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13812.663 -13812.663 -13981.919 -13981.919 327.43727 327.43727 47665.034 47665.034 370.52252 370.52252 74000 -13807.46 -13807.46 -13981.616 -13981.616 336.91537 336.91537 47657.358 47657.358 642.36789 642.36789 Loop time of 71.1749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.771 hours/ns, 14.050 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.706 | 70.706 | 70.706 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15557 | 0.15557 | 0.15557 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28746 | 0.28746 | 0.28746 | 0.0 | 0.40 Other | | 0.02537 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13873 ave 13873 max 13873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.8583e+06 ave 1.8583e+06 max 1.8583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858296 Ave neighs/atom = 464.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.345224180136, Press = -0.298346868187047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13807.46 -13807.46 -13981.616 -13981.616 336.91537 336.91537 47657.358 47657.358 642.36789 642.36789 75000 -13811.045 -13811.045 -13983.207 -13983.207 333.06035 333.06035 47649.742 47649.742 799.06385 799.06385 Loop time of 73.4823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.412 hours/ns, 13.609 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.002 | 73.002 | 73.002 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30755 | 0.30755 | 0.30755 | 0.0 | 0.42 Other | | 0.02545 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13836 ave 13836 max 13836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85927e+06 ave 1.85927e+06 max 1.85927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1859274 Ave neighs/atom = 464.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356185669848, Press = 0.136399177703375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13811.045 -13811.045 -13983.207 -13983.207 333.06035 333.06035 47649.742 47649.742 799.06385 799.06385 76000 -13805.803 -13805.803 -13977.452 -13977.452 332.06656 332.06656 47641.36 47641.36 1206.0209 1206.0209 Loop time of 87.7832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.384 hours/ns, 11.392 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.126 | 87.126 | 87.126 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2251 | 0.2251 | 0.2251 | 0.0 | 0.26 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38659 | 0.38659 | 0.38659 | 0.0 | 0.44 Other | | 0.04579 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13835 ave 13835 max 13835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85896e+06 ave 1.85896e+06 max 1.85896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858964 Ave neighs/atom = 464.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.350035925676, Press = 0.245246749283897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13805.803 -13805.803 -13977.452 -13977.452 332.06656 332.06656 47641.36 47641.36 1206.0209 1206.0209 77000 -13812.292 -13812.292 -13982.046 -13982.046 328.40003 328.40003 47614.455 47614.455 1790.7743 1790.7743 Loop time of 84.4376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.455 hours/ns, 11.843 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.998 | 83.998 | 83.998 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14448 | 0.14448 | 0.14448 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24628 | 0.24628 | 0.24628 | 0.0 | 0.29 Other | | 0.04901 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13808 ave 13808 max 13808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86051e+06 ave 1.86051e+06 max 1.86051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860514 Ave neighs/atom = 465.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361127444899, Press = 0.471135092388897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13812.292 -13812.292 -13982.046 -13982.046 328.40003 328.40003 47614.455 47614.455 1790.7743 1790.7743 78000 -13809.596 -13809.596 -13982.335 -13982.335 334.17616 334.17616 47601.241 47601.241 2271.7909 2271.7909 Loop time of 83.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.129 hours/ns, 12.010 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.846 | 82.846 | 82.846 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14656 | 0.14656 | 0.14656 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24606 | 0.24606 | 0.24606 | 0.0 | 0.30 Other | | 0.025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13880 ave 13880 max 13880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86125e+06 ave 1.86125e+06 max 1.86125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861252 Ave neighs/atom = 465.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.357414268116, Press = 0.874156696153723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13809.596 -13809.596 -13982.335 -13982.335 334.17616 334.17616 47601.241 47601.241 2271.7909 2271.7909 79000 -13814.527 -13814.527 -13984.844 -13984.844 329.49051 329.49051 47634.687 47634.687 1000.0867 1000.0867 Loop time of 87.6117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.337 hours/ns, 11.414 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.055 | 87.055 | 87.055 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36671 | 0.36671 | 0.36671 | 0.0 | 0.42 Other | | 0.04536 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13865 ave 13865 max 13865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86126e+06 ave 1.86126e+06 max 1.86126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861262 Ave neighs/atom = 465.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.354623199767, Press = 0.665647828302145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13814.527 -13814.527 -13984.844 -13984.844 329.49051 329.49051 47634.687 47634.687 1000.0867 1000.0867 80000 -13808.107 -13808.107 -13981.91 -13981.91 336.23422 336.23422 47682.5 47682.5 80.184328 80.184328 Loop time of 84.7074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.530 hours/ns, 11.805 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.211 | 84.211 | 84.211 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18502 | 0.18502 | 0.18502 | 0.0 | 0.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.26652 | 0.26652 | 0.26652 | 0.0 | 0.31 Other | | 0.04523 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13857 ave 13857 max 13857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86014e+06 ave 1.86014e+06 max 1.86014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1860140 Ave neighs/atom = 465.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.323187817541, Press = 0.509168655788155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13808.107 -13808.107 -13981.91 -13981.91 336.23422 336.23422 47682.5 47682.5 80.184328 80.184328 81000 -13811.366 -13811.366 -13980.949 -13980.949 328.06947 328.06947 47696.37 47696.37 -335.2007 -335.2007 Loop time of 85.4922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.748 hours/ns, 11.697 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.977 | 84.977 | 84.977 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34543 | 0.34543 | 0.34543 | 0.0 | 0.40 Other | | 0.02524 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13816 ave 13816 max 13816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85733e+06 ave 1.85733e+06 max 1.85733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1857326 Ave neighs/atom = 464.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.314932814911, Press = 0.457097844104933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13811.366 -13811.366 -13980.949 -13980.949 328.06947 328.06947 47696.37 47696.37 -335.2007 -335.2007 82000 -13806.965 -13806.965 -13981.154 -13981.154 336.97916 336.97916 47708.517 47708.517 -554.26083 -554.26083 Loop time of 71.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.990 hours/ns, 13.896 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.406 | 71.406 | 71.406 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38756 | 0.38756 | 0.38756 | 0.0 | 0.54 Other | | 0.04503 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13806 ave 13806 max 13806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85636e+06 ave 1.85636e+06 max 1.85636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856360 Ave neighs/atom = 464.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.304124078902, Press = 0.52831281295015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13806.965 -13806.965 -13981.154 -13981.154 336.97916 336.97916 47708.517 47708.517 -554.26083 -554.26083 83000 -13805.683 -13805.683 -13977.583 -13977.583 332.55173 332.55173 47742.05 47742.05 -1402.7789 -1402.7789 Loop time of 68.9067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.141 hours/ns, 14.512 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.494 | 68.494 | 68.494 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2647 | 0.2647 | 0.2647 | 0.0 | 0.38 Other | | 0.02472 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13854 ave 13854 max 13854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85674e+06 ave 1.85674e+06 max 1.85674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1856736 Ave neighs/atom = 464.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.297881857837, Press = 0.598450916340943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13805.683 -13805.683 -13977.583 -13977.583 332.55173 332.55173 47742.05 47742.05 -1402.7789 -1402.7789 84000 -13811.958 -13811.958 -13980.415 -13980.415 325.89169 325.89169 47790.445 47790.445 -2966.5058 -2966.5058 Loop time of 57.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.989 hours/ns, 17.373 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.192 | 57.192 | 57.192 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24208 | 0.24208 | 0.24208 | 0.0 | 0.42 Other | | 0.02467 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85544e+06 ave 1.85544e+06 max 1.85544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855442 Ave neighs/atom = 463.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3117987409, Press = 0.57281721145444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13811.958 -13811.958 -13980.415 -13980.415 325.89169 325.89169 47790.445 47790.445 -2966.5058 -2966.5058 85000 -13800.788 -13800.788 -13976.648 -13976.648 340.21473 340.21473 47751.435 47751.435 -1505.7983 -1505.7983 Loop time of 58.6669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.296 hours/ns, 17.045 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.328 | 58.328 | 58.328 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20247 | 0.20247 | 0.20247 | 0.0 | 0.35 Other | | 0.02432 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13821 ave 13821 max 13821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85186e+06 ave 1.85186e+06 max 1.85186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1851862 Ave neighs/atom = 462.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.321265114629, Press = 0.327139729520896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13800.788 -13800.788 -13976.648 -13976.648 340.21473 340.21473 47751.435 47751.435 -1505.7983 -1505.7983 86000 -13809.127 -13809.127 -13982.028 -13982.028 334.48977 334.48977 47707.087 47707.087 -819.86442 -819.86442 Loop time of 58.2048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.168 hours/ns, 17.181 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.877 | 57.877 | 57.877 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.28 Other | | 0.04438 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13790 ave 13790 max 13790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85475e+06 ave 1.85475e+06 max 1.85475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1854750 Ave neighs/atom = 463.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 47682.7454828118 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0