# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.045259781181812*${_u_distance} variable latticeconst_converted equal 4.045259781181812*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04525978118181 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.4526 40.4526 40.4526) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000370026 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66197.1435825372 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66197.1435825372/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66197.1435825372/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66197.1435825372/(1*1*${_u_distance}) variable V0_metal equal 66197.1435825372/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66197.1435825372*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66197.1435825372 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13470.419 -13470.419 -13642.628 -13642.628 333.15 333.15 66197.144 66197.144 2778.6687 2778.6687 1000 -13284.294 -13284.294 -13463.951 -13463.951 347.55858 347.55858 67748.701 67748.701 255.73124 255.73124 Loop time of 44.8056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.446 hours/ns, 22.319 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.898 | 43.898 | 43.898 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30306 | 0.30306 | 0.30306 | 0.0 | 0.68 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.50193 | 0.50193 | 0.50193 | 0.0 | 1.12 Other | | 0.1021 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13284.294 -13284.294 -13463.951 -13463.951 347.55858 347.55858 67748.701 67748.701 255.73124 255.73124 2000 -13301.842 -13301.842 -13466.048 -13466.048 317.66856 317.66856 67697.734 67697.734 569.23238 569.23238 Loop time of 45.267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.574 hours/ns, 22.091 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.476 | 44.476 | 44.476 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22326 | 0.22326 | 0.22326 | 0.0 | 0.49 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.47591 | 0.47591 | 0.47591 | 0.0 | 1.05 Other | | 0.09155 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581776 ave 581776 max 581776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581776 Ave neighs/atom = 145.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13301.842 -13301.842 -13466.048 -13466.048 317.66856 317.66856 67697.734 67697.734 569.23238 569.23238 3000 -13294.688 -13294.688 -13471.265 -13471.265 341.59867 341.59867 67738.026 67738.026 -171.88989 -171.88989 Loop time of 46.58 on 1 procs for 1000 steps with 4000 atoms Performance: 1.855 ns/day, 12.939 hours/ns, 21.468 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.746 | 45.746 | 45.746 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19382 | 0.19382 | 0.19382 | 0.0 | 0.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.55834 | 0.55834 | 0.55834 | 0.0 | 1.20 Other | | 0.08176 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582990 ave 582990 max 582990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582990 Ave neighs/atom = 145.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13294.688 -13294.688 -13471.265 -13471.265 341.59867 341.59867 67738.026 67738.026 -171.88989 -171.88989 4000 -13297.13 -13297.13 -13470.272 -13470.272 334.95405 334.95405 67758.643 67758.643 -301.46795 -301.46795 Loop time of 51.0695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.186 hours/ns, 19.581 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.126 | 50.126 | 50.126 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.70812 | 0.70812 | 0.70812 | 0.0 | 1.39 Other | | 0.08185 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581648 ave 581648 max 581648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581648 Ave neighs/atom = 145.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13297.13 -13297.13 -13470.272 -13470.272 334.95405 334.95405 67758.643 67758.643 -301.46795 -301.46795 5000 -13296.393 -13296.393 -13471.225 -13471.225 338.22503 338.22503 67743.88 67743.88 -113.71105 -113.71105 Loop time of 49.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.658 hours/ns, 20.338 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.368 | 48.368 | 48.368 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17373 | 0.17373 | 0.17373 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53641 | 0.53641 | 0.53641 | 0.0 | 1.09 Other | | 0.09187 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581842 ave 581842 max 581842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581842 Ave neighs/atom = 145.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.026286110732, Press = 110.144149919584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13296.393 -13296.393 -13471.225 -13471.225 338.22503 338.22503 67743.88 67743.88 -113.71105 -113.71105 6000 -13295.483 -13295.483 -13467.62 -13467.62 333.01134 333.01134 67751.013 67751.013 -102.50451 -102.50451 Loop time of 47.5759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.216 hours/ns, 21.019 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.749 | 46.749 | 46.749 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14582 | 0.14582 | 0.14582 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59345 | 0.59345 | 0.59345 | 0.0 | 1.25 Other | | 0.08763 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582038 ave 582038 max 582038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582038 Ave neighs/atom = 145.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.799633723926, Press = -21.1072157236899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13295.483 -13295.483 -13467.62 -13467.62 333.01134 333.01134 67751.013 67751.013 -102.50451 -102.50451 7000 -13297.087 -13297.087 -13467.38 -13467.38 329.44333 329.44333 67813.762 67813.762 -827.06954 -827.06954 Loop time of 47.3619 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.156 hours/ns, 21.114 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.573 | 46.573 | 46.573 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13978 | 0.13978 | 0.13978 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59751 | 0.59751 | 0.59751 | 0.0 | 1.26 Other | | 0.05161 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581998 ave 581998 max 581998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581998 Ave neighs/atom = 145.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.201335584926, Press = -17.2456310415687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13297.087 -13297.087 -13467.38 -13467.38 329.44333 329.44333 67813.762 67813.762 -827.06954 -827.06954 8000 -13294.883 -13294.883 -13465.396 -13465.396 329.87034 329.87034 67853.806 67853.806 -1182.8921 -1182.8921 Loop time of 47.3707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.159 hours/ns, 21.110 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.573 | 46.573 | 46.573 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21295 | 0.21295 | 0.21295 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52324 | 0.52324 | 0.52324 | 0.0 | 1.10 Other | | 0.06158 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581468 ave 581468 max 581468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581468 Ave neighs/atom = 145.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081096215583, Press = 11.2091385056075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13294.883 -13294.883 -13465.396 -13465.396 329.87034 329.87034 67853.806 67853.806 -1182.8921 -1182.8921 9000 -13303.12 -13303.12 -13473.925 -13473.925 330.43298 330.43298 67617.741 67617.741 1052.669 1052.669 Loop time of 42.8285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.897 hours/ns, 23.349 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.167 | 42.167 | 42.167 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14342 | 0.14342 | 0.14342 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44325 | 0.44325 | 0.44325 | 0.0 | 1.03 Other | | 0.07513 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581132 ave 581132 max 581132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581132 Ave neighs/atom = 145.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.735302141139, Press = 9.54700228018877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13303.12 -13303.12 -13473.925 -13473.925 330.43298 330.43298 67617.741 67617.741 1052.669 1052.669 10000 -13294.922 -13294.922 -13467.89 -13467.89 334.61882 334.61882 67691.711 67691.711 645.89219 645.89219 Loop time of 44.042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.706 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.313 | 43.313 | 43.313 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16379 | 0.16379 | 0.16379 | 0.0 | 0.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.4632 | 0.4632 | 0.4632 | 0.0 | 1.05 Other | | 0.1018 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582638 ave 582638 max 582638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582638 Ave neighs/atom = 145.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.495009808109, Press = 1.54272004014443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13294.922 -13294.922 -13467.89 -13467.89 334.61882 334.61882 67691.711 67691.711 645.89219 645.89219 11000 -13303.529 -13303.529 -13469.32 -13469.32 320.73451 320.73451 67703 67703 284.57676 284.57676 Loop time of 44.0798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.244 hours/ns, 22.686 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.112 | 43.112 | 43.112 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19374 | 0.19374 | 0.19374 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.7123 | 0.7123 | 0.7123 | 0.0 | 1.62 Other | | 0.06167 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582876 ave 582876 max 582876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582876 Ave neighs/atom = 145.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.377277654147, Press = -2.98469366758961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13303.529 -13303.529 -13469.32 -13469.32 320.73451 320.73451 67703 67703 284.57676 284.57676 12000 -13294.017 -13294.017 -13466.862 -13466.862 334.38107 334.38107 67795.671 67795.671 -552.15812 -552.15812 Loop time of 43.1864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.001 ns/day, 11.996 hours/ns, 23.155 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.438 | 42.438 | 42.438 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11324 | 0.11324 | 0.11324 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55307 | 0.55307 | 0.55307 | 0.0 | 1.28 Other | | 0.08192 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582084 ave 582084 max 582084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582084 Ave neighs/atom = 145.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.381796819825, Press = 0.296372302920807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13294.017 -13294.017 -13466.862 -13466.862 334.38107 334.38107 67795.671 67795.671 -552.15812 -552.15812 13000 -13299.343 -13299.343 -13471.506 -13471.506 333.06062 333.06062 67766.528 67766.528 -564.33378 -564.33378 Loop time of 43.3488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.041 hours/ns, 23.069 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.732 | 42.732 | 42.732 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17303 | 0.17303 | 0.17303 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39177 | 0.39177 | 0.39177 | 0.0 | 0.90 Other | | 0.05149 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581946 ave 581946 max 581946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581946 Ave neighs/atom = 145.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.542128039235, Press = 1.90873445880245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13299.343 -13299.343 -13471.506 -13471.506 333.06062 333.06062 67766.528 67766.528 -564.33378 -564.33378 14000 -13295.25 -13295.25 -13466.778 -13466.778 331.83175 331.83175 67744.583 67744.583 93.712891 93.712891 Loop time of 41.8336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.620 hours/ns, 23.904 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.965 | 40.965 | 40.965 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.67311 | 0.67311 | 0.67311 | 0.0 | 1.61 Other | | 0.04195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581416 ave 581416 max 581416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581416 Ave neighs/atom = 145.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.560027684733, Press = 1.6022385173718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13295.25 -13295.25 -13466.778 -13466.778 331.83175 331.83175 67744.583 67744.583 93.712891 93.712891 15000 -13298.261 -13298.261 -13469.176 -13469.176 330.64667 330.64667 67748.122 67748.122 -278.42546 -278.42546 Loop time of 39.3709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.195 ns/day, 10.936 hours/ns, 25.399 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.564 | 38.564 | 38.564 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23406 | 0.23406 | 0.23406 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4904 | 0.4904 | 0.4904 | 0.0 | 1.25 Other | | 0.0821 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582014 ave 582014 max 582014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582014 Ave neighs/atom = 145.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.450472690584, Press = -0.853831012985974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13298.261 -13298.261 -13469.176 -13469.176 330.64667 330.64667 67748.122 67748.122 -278.42546 -278.42546 16000 -13294.57 -13294.57 -13466.871 -13466.871 333.32786 333.32786 67812.243 67812.243 -807.86747 -807.86747 Loop time of 43.6187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.116 hours/ns, 22.926 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.779 | 42.779 | 42.779 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12375 | 0.12375 | 0.12375 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.64388 | 0.64388 | 0.64388 | 0.0 | 1.48 Other | | 0.07183 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581830 ave 581830 max 581830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581830 Ave neighs/atom = 145.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.435514223437, Press = 1.61414828742272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13294.57 -13294.57 -13466.871 -13466.871 333.32786 333.32786 67812.243 67812.243 -807.86747 -807.86747 17000 -13292.548 -13292.548 -13465.944 -13465.944 335.4461 335.4461 67734.071 67734.071 230.41588 230.41588 Loop time of 43.6272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.119 hours/ns, 22.921 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.792 | 42.792 | 42.792 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24773 | 0.24773 | 0.24773 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54577 | 0.54577 | 0.54577 | 0.0 | 1.25 Other | | 0.04204 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581506 ave 581506 max 581506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581506 Ave neighs/atom = 145.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.481355341712, Press = 3.61076892411409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13292.548 -13292.548 -13465.944 -13465.944 335.4461 335.4461 67734.071 67734.071 230.41588 230.41588 18000 -13299.55 -13299.55 -13470.362 -13470.362 330.44764 330.44764 67639.873 67639.873 1033.2757 1033.2757 Loop time of 43.4516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.070 hours/ns, 23.014 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.724 | 42.724 | 42.724 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18463 | 0.18463 | 0.18463 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48306 | 0.48306 | 0.48306 | 0.0 | 1.11 Other | | 0.0602 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582048 ave 582048 max 582048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582048 Ave neighs/atom = 145.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.468590599393, Press = 0.894656815846455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13299.55 -13299.55 -13470.362 -13470.362 330.44764 330.44764 67639.873 67639.873 1033.2757 1033.2757 19000 -13291.124 -13291.124 -13465.187 -13465.187 336.73667 336.73667 67787.834 67787.834 -260.14753 -260.14753 Loop time of 41.2229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.096 ns/day, 11.451 hours/ns, 24.258 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.514 | 40.514 | 40.514 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1333 | 0.1333 | 0.1333 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.51401 | 0.51401 | 0.51401 | 0.0 | 1.25 Other | | 0.06172 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582694 ave 582694 max 582694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582694 Ave neighs/atom = 145.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.626218931728, Press = -1.0689595481629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13291.124 -13291.124 -13465.187 -13465.187 336.73667 336.73667 67787.834 67787.834 -260.14753 -260.14753 20000 -13294.086 -13294.086 -13465.646 -13465.646 331.8945 331.8945 67828.299 67828.299 -943.86892 -943.86892 Loop time of 41.2336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.454 hours/ns, 24.252 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.326 | 40.326 | 40.326 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23346 | 0.23346 | 0.23346 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55242 | 0.55242 | 0.55242 | 0.0 | 1.34 Other | | 0.1218 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582236 ave 582236 max 582236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582236 Ave neighs/atom = 145.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.683379572762, Press = 0.646521703461537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13294.086 -13294.086 -13465.646 -13465.646 331.8945 331.8945 67828.299 67828.299 -943.86892 -943.86892 21000 -13299.064 -13299.064 -13469.142 -13469.142 329.02853 329.02853 67728.61 67728.61 25.841926 25.841926 Loop time of 41.6767 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.994 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.023 | 41.023 | 41.023 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51802 | 0.51802 | 0.51802 | 0.0 | 1.24 Other | | 0.02188 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581384 ave 581384 max 581384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581384 Ave neighs/atom = 145.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.670764673356, Press = 1.93895922561658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13299.064 -13299.064 -13469.142 -13469.142 329.02853 329.02853 67728.61 67728.61 25.841926 25.841926 22000 -13295.86 -13295.86 -13469.966 -13469.966 336.82101 336.82101 67682.585 67682.585 726.38 726.38 Loop time of 37.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.505 hours/ns, 26.444 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.189 | 37.189 | 37.189 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17328 | 0.17328 | 0.17328 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43219 | 0.43219 | 0.43219 | 0.0 | 1.14 Other | | 0.02169 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582036 ave 582036 max 582036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582036 Ave neighs/atom = 145.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692051318122, Press = 0.594527676059694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13295.86 -13295.86 -13469.966 -13469.966 336.82101 336.82101 67682.585 67682.585 726.38 726.38 23000 -13300.113 -13300.113 -13471.612 -13471.612 331.77773 331.77773 67714.594 67714.594 48.30801 48.30801 Loop time of 35.1761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.456 ns/day, 9.771 hours/ns, 28.428 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.535 | 34.535 | 34.535 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39403 | 0.39403 | 0.39403 | 0.0 | 1.12 Other | | 0.09225 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582736 ave 582736 max 582736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582736 Ave neighs/atom = 145.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.649864938879, Press = -0.791650317143558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13300.113 -13300.113 -13471.612 -13471.612 331.77773 331.77773 67714.594 67714.594 48.30801 48.30801 24000 -13295.942 -13295.942 -13469.32 -13469.32 335.41158 335.41158 67743.445 67743.445 -104.46839 -104.46839 Loop time of 35.2092 on 1 procs for 1000 steps with 4000 atoms Performance: 2.454 ns/day, 9.780 hours/ns, 28.402 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.401 | 34.401 | 34.401 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19368 | 0.19368 | 0.19368 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55237 | 0.55237 | 0.55237 | 0.0 | 1.57 Other | | 0.06172 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581806 ave 581806 max 581806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581806 Ave neighs/atom = 145.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.618441504055, Press = -0.943416999391595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13295.942 -13295.942 -13469.32 -13469.32 335.41158 335.41158 67743.445 67743.445 -104.46839 -104.46839 25000 -13297.795 -13297.795 -13473.335 -13473.335 339.59342 339.59342 67786.621 67786.621 -1055.7361 -1055.7361 Loop time of 33.8317 on 1 procs for 1000 steps with 4000 atoms Performance: 2.554 ns/day, 9.398 hours/ns, 29.558 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.313 | 33.313 | 33.313 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094897 | 0.094897 | 0.094897 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36263 | 0.36263 | 0.36263 | 0.0 | 1.07 Other | | 0.06165 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581708 ave 581708 max 581708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581708 Ave neighs/atom = 145.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.533620269752, Press = -0.732519681493336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13297.795 -13297.795 -13473.335 -13473.335 339.59342 339.59342 67786.621 67786.621 -1055.7361 -1055.7361 26000 -13294.359 -13294.359 -13465.446 -13465.446 330.97828 330.97828 67902.635 67902.635 -1885.2873 -1885.2873 Loop time of 32.202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.054 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.546 | 31.546 | 31.546 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44489 | 0.44489 | 0.44489 | 0.0 | 1.38 Other | | 0.06106 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580842 ave 580842 max 580842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580842 Ave neighs/atom = 145.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.53234896965, Press = 0.324657978469241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13294.359 -13294.359 -13465.446 -13465.446 330.97828 330.97828 67902.635 67902.635 -1885.2873 -1885.2873 27000 -13296.21 -13296.21 -13469.091 -13469.091 334.44873 334.44873 67786.852 67786.852 -676.13769 -676.13769 Loop time of 31.2713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.978 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.543 | 30.543 | 30.543 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.43 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.53282 | 0.53282 | 0.53282 | 0.0 | 1.70 Other | | 0.06177 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580414 ave 580414 max 580414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580414 Ave neighs/atom = 145.103 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.527943995271, Press = 1.55453168632296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13296.21 -13296.21 -13469.091 -13469.091 334.44873 334.44873 67786.852 67786.852 -676.13769 -676.13769 28000 -13296.617 -13296.617 -13469.345 -13469.345 334.1535 334.1535 67744.778 67744.778 -161.22264 -161.22264 Loop time of 30.1399 on 1 procs for 1000 steps with 4000 atoms Performance: 2.867 ns/day, 8.372 hours/ns, 33.179 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.677 | 29.677 | 29.677 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11883 | 0.11883 | 0.11883 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31186 | 0.31186 | 0.31186 | 0.0 | 1.03 Other | | 0.03174 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580974 ave 580974 max 580974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580974 Ave neighs/atom = 145.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.561699490619, Press = -0.025594696259945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13296.617 -13296.617 -13469.345 -13469.345 334.1535 334.1535 67744.778 67744.778 -161.22264 -161.22264 29000 -13295.263 -13295.263 -13466.361 -13466.361 330.99914 330.99914 67763.423 67763.423 -121.92409 -121.92409 Loop time of 32.2401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.017 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.742 | 31.742 | 31.742 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36227 | 0.36227 | 0.36227 | 0.0 | 1.12 Other | | 0.02179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582112 ave 582112 max 582112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582112 Ave neighs/atom = 145.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.596199122021, Press = -0.376053782618015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13295.263 -13295.263 -13466.361 -13466.361 330.99914 330.99914 67763.423 67763.423 -121.92409 -121.92409 30000 -13298.192 -13298.192 -13466.626 -13466.626 325.84855 325.84855 67786.186 67786.186 -492.80315 -492.80315 Loop time of 29.0566 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.071 hours/ns, 34.416 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.397 | 28.397 | 28.397 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11398 | 0.11398 | 0.11398 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48366 | 0.48366 | 0.48366 | 0.0 | 1.66 Other | | 0.06202 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582166 ave 582166 max 582166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582166 Ave neighs/atom = 145.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.690521979295, Press = -0.180462304619348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13298.192 -13298.192 -13466.626 -13466.626 325.84855 325.84855 67786.186 67786.186 -492.80315 -492.80315 31000 -13301.826 -13301.826 -13471.56 -13471.56 328.36309 328.36309 67787.243 67787.243 -944.20379 -944.20379 Loop time of 29.272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.131 hours/ns, 34.162 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.661 | 28.661 | 28.661 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4155 | 0.4155 | 0.4155 | 0.0 | 1.42 Other | | 0.04173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581922 ave 581922 max 581922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581922 Ave neighs/atom = 145.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741569690779, Press = 2.57567080594742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13301.826 -13301.826 -13471.56 -13471.56 328.36309 328.36309 67787.243 67787.243 -944.20379 -944.20379 32000 -13297.197 -13297.197 -13471.125 -13471.125 336.47491 336.47491 67642.949 67642.949 983.14215 983.14215 Loop time of 27.5508 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.653 hours/ns, 36.297 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.033 | 27.033 | 27.033 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37198 | 0.37198 | 0.37198 | 0.0 | 1.35 Other | | 0.04244 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581388 ave 581388 max 581388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581388 Ave neighs/atom = 145.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.645627708648, Press = 1.05596660371724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13297.197 -13297.197 -13471.125 -13471.125 336.47491 336.47491 67642.949 67642.949 983.14215 983.14215 33000 -13294.064 -13294.064 -13467.545 -13467.545 335.61082 335.61082 67709.659 67709.659 458.69295 458.69295 Loop time of 28.4232 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.895 hours/ns, 35.182 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.997 | 27.997 | 27.997 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30128 | 0.30128 | 0.30128 | 0.0 | 1.06 Other | | 0.02171 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582572 ave 582572 max 582572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582572 Ave neighs/atom = 145.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.647033875709, Press = -0.593055148990064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13294.064 -13294.064 -13467.545 -13467.545 335.61082 335.61082 67709.659 67709.659 458.69295 458.69295 34000 -13300.976 -13300.976 -13469.043 -13469.043 325.13744 325.13744 67727.881 67727.881 -14.734466 -14.734466 Loop time of 30.7079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.530 hours/ns, 32.565 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.252 | 30.252 | 30.252 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073096 | 0.073096 | 0.073096 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34178 | 0.34178 | 0.34178 | 0.0 | 1.11 Other | | 0.04144 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582232 ave 582232 max 582232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582232 Ave neighs/atom = 145.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.607352607077, Press = -0.957697651386772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13300.976 -13300.976 -13469.043 -13469.043 325.13744 325.13744 67727.881 67727.881 -14.734466 -14.734466 35000 -13291.673 -13291.673 -13465.943 -13465.943 337.13557 337.13557 67831.418 67831.418 -945.8964 -945.8964 Loop time of 30.3506 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.948 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.724 | 29.724 | 29.724 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093676 | 0.093676 | 0.093676 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.51099 | 0.51099 | 0.51099 | 0.0 | 1.68 Other | | 0.02153 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582120 ave 582120 max 582120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582120 Ave neighs/atom = 145.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.606726139001, Press = -0.539756850460823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13291.673 -13291.673 -13465.943 -13465.943 337.13557 337.13557 67831.418 67831.418 -945.8964 -945.8964 36000 -13297.651 -13297.651 -13468.327 -13468.327 330.18322 330.18322 67789.228 67789.228 -569.02762 -569.02762 Loop time of 30.6319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.509 hours/ns, 32.646 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.944 | 29.944 | 29.944 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48202 | 0.48202 | 0.48202 | 0.0 | 1.57 Other | | 0.07169 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581270 ave 581270 max 581270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581270 Ave neighs/atom = 145.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.677551036984, Press = 0.596697672636365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13297.651 -13297.651 -13468.327 -13468.327 330.18322 330.18322 67789.228 67789.228 -569.02762 -569.02762 37000 -13289.239 -13289.239 -13464.227 -13464.227 338.52506 338.52506 67779.668 67779.668 -91.695521 -91.695521 Loop time of 30.3885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.441 hours/ns, 32.907 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.801 | 29.801 | 29.801 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43217 | 0.43217 | 0.43217 | 0.0 | 1.42 Other | | 0.02165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581504 ave 581504 max 581504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581504 Ave neighs/atom = 145.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.746976107684, Press = 1.08770048548687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13289.239 -13289.239 -13464.227 -13464.227 338.52506 338.52506 67779.668 67779.668 -91.695521 -91.695521 38000 -13292.437 -13292.437 -13467.13 -13467.13 337.95625 337.95625 67687.446 67687.446 897.87647 897.87647 Loop time of 30.4222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.840 ns/day, 8.451 hours/ns, 32.871 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.866 | 29.866 | 29.866 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14357 | 0.14357 | 0.14357 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37093 | 0.37093 | 0.37093 | 0.0 | 1.22 Other | | 0.04176 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582454 ave 582454 max 582454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582454 Ave neighs/atom = 145.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786145864024, Press = 0.840210529133824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13292.437 -13292.437 -13467.13 -13467.13 337.95625 337.95625 67687.446 67687.446 897.87647 897.87647 39000 -13297.548 -13297.548 -13469.595 -13469.595 332.83629 332.83629 67678.729 67678.729 628.81874 628.81874 Loop time of 30.191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.862 ns/day, 8.386 hours/ns, 33.122 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.732 | 29.732 | 29.732 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063573 | 0.063573 | 0.063573 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37349 | 0.37349 | 0.37349 | 0.0 | 1.24 Other | | 0.02157 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583260 ave 583260 max 583260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583260 Ave neighs/atom = 145.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.781596869189, Press = -0.454527589806627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13297.548 -13297.548 -13469.595 -13469.595 332.83629 332.83629 67678.729 67678.729 628.81874 628.81874 40000 -13294.191 -13294.191 -13466.631 -13466.631 333.59606 333.59606 67796.3 67796.3 -559.88918 -559.88918 Loop time of 31.732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.814 hours/ns, 31.514 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.159 | 31.159 | 31.159 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17347 | 0.17347 | 0.17347 | 0.0 | 0.55 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34088 | 0.34088 | 0.34088 | 0.0 | 1.07 Other | | 0.05842 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582868 ave 582868 max 582868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582868 Ave neighs/atom = 145.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798494071894, Press = -0.815576598486106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13294.191 -13294.191 -13466.631 -13466.631 333.59606 333.59606 67796.3 67796.3 -559.88918 -559.88918 41000 -13298.723 -13298.723 -13467.7 -13467.7 326.89611 326.89611 67809.302 67809.302 -867.90344 -867.90344 Loop time of 29.747 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.263 hours/ns, 33.617 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.2 | 29.2 | 29.2 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41184 | 0.41184 | 0.41184 | 0.0 | 1.38 Other | | 0.02157 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581870 ave 581870 max 581870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581870 Ave neighs/atom = 145.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.795882892394, Press = -0.00147842490808492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13298.723 -13298.723 -13467.7 -13467.7 326.89611 326.89611 67809.302 67809.302 -867.90344 -867.90344 42000 -13303.005 -13303.005 -13472.401 -13472.401 327.70721 327.70721 67765.873 67765.873 -698.96673 -698.96673 Loop time of 29.2598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.953 ns/day, 8.128 hours/ns, 34.177 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.758 | 28.758 | 28.758 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33119 | 0.33119 | 0.33119 | 0.0 | 1.13 Other | | 0.03765 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581856 ave 581856 max 581856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581856 Ave neighs/atom = 145.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.800551725606, Press = 0.790122968878938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13303.005 -13303.005 -13472.401 -13472.401 327.70721 327.70721 67765.873 67765.873 -698.96673 -698.96673 43000 -13294.368 -13294.368 -13467.563 -13467.563 335.05855 335.05855 67698.275 67698.275 686.75385 686.75385 Loop time of 30.4111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.841 ns/day, 8.448 hours/ns, 32.883 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.856 | 29.856 | 29.856 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42013 | 0.42013 | 0.42013 | 0.0 | 1.38 Other | | 0.02147 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581704 ave 581704 max 581704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581704 Ave neighs/atom = 145.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769954461259, Press = 1.24547165810177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13294.368 -13294.368 -13467.563 -13467.563 335.05855 335.05855 67698.275 67698.275 686.75385 686.75385 44000 -13296.377 -13296.377 -13466.501 -13466.501 329.11599 329.11599 67607.758 67607.758 1754.8753 1754.8753 Loop time of 30.9355 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.593 hours/ns, 32.325 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.346 | 30.346 | 30.346 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.40 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.37945 | 0.37945 | 0.37945 | 0.0 | 1.23 Other | | 0.08517 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582574 ave 582574 max 582574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582574 Ave neighs/atom = 145.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.747795213201, Press = -0.143516707950653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13296.377 -13296.377 -13466.501 -13466.501 329.11599 329.11599 67607.758 67607.758 1754.8753 1754.8753 45000 -13290.012 -13290.012 -13468.784 -13468.784 345.84746 345.84746 67782.403 67782.403 -409.99553 -409.99553 Loop time of 34.253 on 1 procs for 1000 steps with 4000 atoms Performance: 2.522 ns/day, 9.515 hours/ns, 29.194 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.659 | 33.659 | 33.659 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40143 | 0.40143 | 0.40143 | 0.0 | 1.17 Other | | 0.06159 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583546 ave 583546 max 583546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583546 Ave neighs/atom = 145.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.758403957122, Press = -0.523653211961931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13290.012 -13290.012 -13468.784 -13468.784 345.84746 345.84746 67782.403 67782.403 -409.99553 -409.99553 46000 -13298.066 -13298.066 -13467.428 -13467.428 327.64284 327.64284 67790.454 67790.454 -660.71608 -660.71608 Loop time of 35.5458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.431 ns/day, 9.874 hours/ns, 28.133 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.801 | 34.801 | 34.801 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47342 | 0.47342 | 0.47342 | 0.0 | 1.33 Other | | 0.1221 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581778 ave 581778 max 581778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581778 Ave neighs/atom = 145.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.817531888188, Press = 0.552883618691146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13298.066 -13298.066 -13467.428 -13467.428 327.64284 327.64284 67790.454 67790.454 -660.71608 -660.71608 47000 -13289.45 -13289.45 -13462.869 -13462.869 335.49046 335.49046 67741.106 67741.106 459.57503 459.57503 Loop time of 34.442 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.567 hours/ns, 29.034 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.764 | 33.764 | 33.764 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44263 | 0.44263 | 0.44263 | 0.0 | 1.29 Other | | 0.08167 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581778 ave 581778 max 581778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581778 Ave neighs/atom = 145.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859999037638, Press = 0.982063542425454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13289.45 -13289.45 -13462.869 -13462.869 335.49046 335.49046 67741.106 67741.106 459.57503 459.57503 48000 -13297.659 -13297.659 -13470.916 -13470.916 335.17863 335.17863 67680.093 67680.093 574.31963 574.31963 Loop time of 33.3354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.260 hours/ns, 29.998 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.726 | 32.726 | 32.726 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19349 | 0.19349 | 0.19349 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35321 | 0.35321 | 0.35321 | 0.0 | 1.06 Other | | 0.06215 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582656 ave 582656 max 582656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582656 Ave neighs/atom = 145.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.899581392516, Press = -0.138022328779431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13297.659 -13297.659 -13470.916 -13470.916 335.17863 335.17863 67680.093 67680.093 574.31963 574.31963 49000 -13301.14 -13301.14 -13469.354 -13469.354 325.42073 325.42073 67753.574 67753.574 -301.68507 -301.68507 Loop time of 33.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.548 ns/day, 9.420 hours/ns, 29.489 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.182 | 33.182 | 33.182 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1743 | 0.1743 | 0.1743 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49341 | 0.49341 | 0.49341 | 0.0 | 1.45 Other | | 0.0619 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582054 ave 582054 max 582054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582054 Ave neighs/atom = 145.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916764483993, Press = -0.762809379536128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13301.14 -13301.14 -13469.354 -13469.354 325.42073 325.42073 67753.574 67753.574 -301.68507 -301.68507 50000 -13295.913 -13295.913 -13465.249 -13465.249 327.59156 327.59156 67830.574 67830.574 -890.6153 -890.6153 Loop time of 33.4022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.278 hours/ns, 29.938 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.852 | 32.852 | 32.852 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19462 | 0.19462 | 0.19462 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.314 | 0.314 | 0.314 | 0.0 | 0.94 Other | | 0.04188 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581930 ave 581930 max 581930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581930 Ave neighs/atom = 145.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888050467953, Press = -0.0682734336292065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13295.913 -13295.913 -13465.249 -13465.249 327.59156 327.59156 67830.574 67830.574 -890.6153 -890.6153 51000 -13297.647 -13297.647 -13470.051 -13470.051 333.52762 333.52762 67742.561 67742.561 -121.64843 -121.64843 Loop time of 34.1947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.244 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.507 | 33.507 | 33.507 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11396 | 0.11396 | 0.11396 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47213 | 0.47213 | 0.47213 | 0.0 | 1.38 Other | | 0.1018 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581514 ave 581514 max 581514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581514 Ave neighs/atom = 145.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889418229615, Press = 0.696929356158187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13297.647 -13297.647 -13470.051 -13470.051 333.52762 333.52762 67742.561 67742.561 -121.64843 -121.64843 52000 -13293.673 -13293.673 -13467.985 -13467.985 337.21966 337.21966 67703.804 67703.804 514.40658 514.40658 Loop time of 33.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.549 ns/day, 9.414 hours/ns, 29.506 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.284 | 33.284 | 33.284 | 0.0 | 98.21 Neigh | 0.058776 | 0.058776 | 0.058776 | 0.0 | 0.17 Comm | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35265 | 0.35265 | 0.35265 | 0.0 | 1.04 Other | | 0.04162 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581530 ave 581530 max 581530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581530 Ave neighs/atom = 145.382 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906667723943, Press = 0.340351106259559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13293.673 -13293.673 -13467.985 -13467.985 337.21966 337.21966 67703.804 67703.804 514.40658 514.40658 53000 -13296.714 -13296.714 -13470.596 -13470.596 336.38681 336.38681 67673.225 67673.225 711.46514 711.46514 Loop time of 29.3876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.163 hours/ns, 34.028 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.904 | 28.904 | 28.904 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14931 | 0.14931 | 0.14931 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31254 | 0.31254 | 0.31254 | 0.0 | 1.06 Other | | 0.0216 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582436 ave 582436 max 582436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582436 Ave neighs/atom = 145.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932362113829, Press = -0.329863990926871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13296.714 -13296.714 -13470.596 -13470.596 336.38681 336.38681 67673.225 67673.225 711.46514 711.46514 54000 -13288.533 -13288.533 -13463.633 -13463.633 338.74279 338.74279 67766.125 67766.125 157.6004 157.6004 Loop time of 27.6301 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.675 hours/ns, 36.192 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.173 | 27.173 | 27.173 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3015 | 0.3015 | 0.3015 | 0.0 | 1.09 Other | | 0.04198 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582524 ave 582524 max 582524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582524 Ave neighs/atom = 145.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 67738.1303455082 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0