# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855312585830688*${_u_distance} variable latticeconst_converted equal 2.855312585830688*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85531258583069 Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000290871 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23278.8208966776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*1*${_u_distance}) variable V0_metal equal 23278.8208966776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.8208966776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.8208966776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 7 7 7 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) = 4.956 | 4.956 | 4.956 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7945.0495 -7945.0495 -8025.9646 -8025.9646 313.15 313.15 23278.821 23278.821 3712.5861 3712.5861 1000 -7859.9933 -7859.9933 -7934.2335 -7934.2335 287.31714 287.31714 23397.543 23397.543 466.23135 466.23135 Loop time of 40.8606 on 1 procs for 1000 steps with 2000 atoms Performance: 2.115 ns/day, 11.350 hours/ns, 24.473 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.178 | 40.178 | 40.178 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21957 | 0.21957 | 0.21957 | 0.0 | 0.54 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42955 | 0.42955 | 0.42955 | 0.0 | 1.05 Other | | 0.03387 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456000 ave 456000 max 456000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456000 Ave neighs/atom = 228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7859.9933 -7859.9933 -7934.2335 -7934.2335 287.31714 287.31714 23397.543 23397.543 466.23135 466.23135 2000 -7859.6073 -7859.6073 -7941.3916 -7941.3916 316.51363 316.51363 23399.573 23399.573 -278.73865 -278.73865 Loop time of 40.4821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.245 hours/ns, 24.702 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.851 | 39.851 | 39.851 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21014 | 0.21014 | 0.21014 | 0.0 | 0.52 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34731 | 0.34731 | 0.34731 | 0.0 | 0.86 Other | | 0.07411 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675 ave 5675 max 5675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434820 ave 434820 max 434820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434820 Ave neighs/atom = 217.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7859.6073 -7859.6073 -7941.3916 -7941.3916 316.51363 316.51363 23399.573 23399.573 -278.73865 -278.73865 3000 -7860.5854 -7860.5854 -7939.48 -7939.48 305.33017 305.33017 23382.841 23382.841 1011.8034 1011.8034 Loop time of 41.1797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.439 hours/ns, 24.284 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.495 | 40.495 | 40.495 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4325 | 0.4325 | 0.4325 | 0.0 | 1.05 Other | | 0.1339 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5616 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434772 ave 434772 max 434772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434772 Ave neighs/atom = 217.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7860.5854 -7860.5854 -7939.48 -7939.48 305.33017 305.33017 23382.841 23382.841 1011.8034 1011.8034 4000 -7859.1184 -7859.1184 -7941.363 -7941.363 318.29512 318.29512 23429.434 23429.434 -1850.1715 -1850.1715 Loop time of 41.1238 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.423 hours/ns, 24.317 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.718 | 40.718 | 40.718 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.21321 | 0.21321 | 0.21321 | 0.0 | 0.52 Other | | 0.07399 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435434 ave 435434 max 435434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435434 Ave neighs/atom = 217.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7859.1184 -7859.1184 -7941.363 -7941.363 318.29512 318.29512 23429.434 23429.434 -1850.1715 -1850.1715 5000 -7860.9442 -7860.9442 -7941.8613 -7941.8613 313.15769 313.15769 23427.872 23427.872 -1519.8474 -1519.8474 Loop time of 40.8448 on 1 procs for 1000 steps with 2000 atoms Performance: 2.115 ns/day, 11.346 hours/ns, 24.483 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.209 | 40.209 | 40.209 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18939 | 0.18939 | 0.18939 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35172 | 0.35172 | 0.35172 | 0.0 | 0.86 Other | | 0.09438 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432634 ave 432634 max 432634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432634 Ave neighs/atom = 216.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.537826064656, Press = 1000.15198491522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7860.9442 -7860.9442 -7941.8613 -7941.8613 313.15769 313.15769 23427.872 23427.872 -1519.8474 -1519.8474 6000 -7858.4705 -7858.4705 -7939.2397 -7939.2397 312.58524 312.58524 23387.915 23387.915 824.18783 824.18783 Loop time of 39.4654 on 1 procs for 1000 steps with 2000 atoms Performance: 2.189 ns/day, 10.963 hours/ns, 25.339 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.928 | 38.928 | 38.928 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.39468 | 0.39468 | 0.39468 | 0.0 | 1.00 Other | | 0.03361 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432706 ave 432706 max 432706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432706 Ave neighs/atom = 216.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.77402125853, Press = 51.6502580237029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7858.4705 -7858.4705 -7939.2397 -7939.2397 312.58524 312.58524 23387.915 23387.915 824.18783 824.18783 7000 -7859.7952 -7859.7952 -7941.292 -7941.292 315.40131 315.40131 23408.322 23408.322 -28.044977 -28.044977 Loop time of 37.8696 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.519 hours/ns, 26.406 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.394 | 37.394 | 37.394 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088264 | 0.088264 | 0.088264 | 0.0 | 0.23 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24343 | 0.24343 | 0.24343 | 0.0 | 0.64 Other | | 0.1441 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680 ave 5680 max 5680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435386 ave 435386 max 435386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435386 Ave neighs/atom = 217.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.012036638514, Press = 11.1714347843118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7859.7952 -7859.7952 -7941.292 -7941.292 315.40131 315.40131 23408.322 23408.322 -28.044977 -28.044977 8000 -7865.8523 -7865.8523 -7942.8185 -7942.8185 297.8673 297.8673 23412.649 23412.649 -1196.6341 -1196.6341 Loop time of 37.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 2.298 ns/day, 10.445 hours/ns, 26.595 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.043 | 37.043 | 37.043 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28017 | 0.28017 | 0.28017 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26378 | 0.26378 | 0.26378 | 0.0 | 0.70 Other | | 0.014 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433860 ave 433860 max 433860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433860 Ave neighs/atom = 216.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.258515103063, Press = 25.5058910992319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7865.8523 -7865.8523 -7942.8185 -7942.8185 297.8673 297.8673 23412.649 23412.649 -1196.6341 -1196.6341 9000 -7858.51 -7858.51 -7941.5883 -7941.5883 321.52134 321.52134 23417.558 23417.558 -725.62451 -725.62451 Loop time of 36.5488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.152 hours/ns, 27.361 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.964 | 35.964 | 35.964 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18854 | 0.18854 | 0.18854 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36167 | 0.36167 | 0.36167 | 0.0 | 0.99 Other | | 0.0341 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5625 ave 5625 max 5625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434018 ave 434018 max 434018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434018 Ave neighs/atom = 217.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.169226213706, Press = 21.1745181550306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7858.51 -7858.51 -7941.5883 -7941.5883 321.52134 321.52134 23417.558 23417.558 -725.62451 -725.62451 10000 -7863.58 -7863.58 -7943.9988 -7943.9988 311.22886 311.22886 23366.964 23366.964 2161.1111 2161.1111 Loop time of 33.4461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.583 ns/day, 9.291 hours/ns, 29.899 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.084 | 33.084 | 33.084 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078128 | 0.078128 | 0.078128 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.23086 | 0.23086 | 0.23086 | 0.0 | 0.69 Other | | 0.05351 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433290 ave 433290 max 433290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433290 Ave neighs/atom = 216.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.111843142582, Press = 21.2324276949891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7863.58 -7863.58 -7943.9988 -7943.9988 311.22886 311.22886 23366.964 23366.964 2161.1111 2161.1111 11000 -7859.0864 -7859.0864 -7940.7804 -7940.7804 316.16432 316.16432 23392.719 23392.719 933.82536 933.82536 Loop time of 35.8083 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.927 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.364 | 35.364 | 35.364 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081827 | 0.081827 | 0.081827 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28755 | 0.28755 | 0.28755 | 0.0 | 0.80 Other | | 0.07508 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653 ave 5653 max 5653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436624 ave 436624 max 436624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436624 Ave neighs/atom = 218.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.054400787006, Press = -2.85891852218183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7859.0864 -7859.0864 -7940.7804 -7940.7804 316.16432 316.16432 23392.719 23392.719 933.82536 933.82536 12000 -7863.7587 -7863.7587 -7941.0358 -7941.0358 299.0706 299.0706 23435.414 23435.414 -2272.5485 -2272.5485 Loop time of 32.6712 on 1 procs for 1000 steps with 2000 atoms Performance: 2.645 ns/day, 9.075 hours/ns, 30.608 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.371 | 32.371 | 32.371 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090518 | 0.090518 | 0.090518 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17547 | 0.17547 | 0.17547 | 0.0 | 0.54 Other | | 0.03445 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5679 ave 5679 max 5679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435090 ave 435090 max 435090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435090 Ave neighs/atom = 217.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.834210533528, Press = 6.87640226336794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7863.7587 -7863.7587 -7941.0358 -7941.0358 299.0706 299.0706 23435.414 23435.414 -2272.5485 -2272.5485 13000 -7859.1779 -7859.1779 -7940.1927 -7940.1927 313.53542 313.53542 23415.176 23415.176 -699.15267 -699.15267 Loop time of 29.9202 on 1 procs for 1000 steps with 2000 atoms Performance: 2.888 ns/day, 8.311 hours/ns, 33.422 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.584 | 29.584 | 29.584 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057737 | 0.057737 | 0.057737 | 0.0 | 0.19 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23364 | 0.23364 | 0.23364 | 0.0 | 0.78 Other | | 0.04492 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432072 ave 432072 max 432072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432072 Ave neighs/atom = 216.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.769221532916, Press = 15.1390791518031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7859.1779 -7859.1779 -7940.1927 -7940.1927 313.53542 313.53542 23415.176 23415.176 -699.15267 -699.15267 14000 -7861.1379 -7861.1379 -7942.6084 -7942.6084 315.29924 315.29924 23394.718 23394.718 205.01794 205.01794 Loop time of 31.1585 on 1 procs for 1000 steps with 2000 atoms Performance: 2.773 ns/day, 8.655 hours/ns, 32.094 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.768 | 30.768 | 30.768 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080786 | 0.080786 | 0.080786 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2657 | 0.2657 | 0.2657 | 0.0 | 0.85 Other | | 0.04412 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433464 ave 433464 max 433464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433464 Ave neighs/atom = 216.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.767331210895, Press = 7.57019659777465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7861.1379 -7861.1379 -7942.6084 -7942.6084 315.29924 315.29924 23394.718 23394.718 205.01794 205.01794 15000 -7858.2389 -7858.2389 -7941.0321 -7941.0321 320.41844 320.41844 23401.663 23401.663 -75.205052 -75.205052 Loop time of 30.7895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.806 ns/day, 8.553 hours/ns, 32.479 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.462 | 30.462 | 30.462 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078522 | 0.078522 | 0.078522 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21412 | 0.21412 | 0.21412 | 0.0 | 0.70 Other | | 0.03524 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434776 ave 434776 max 434776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434776 Ave neighs/atom = 217.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.949282709109, Press = 3.50300334261228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7858.2389 -7858.2389 -7941.0321 -7941.0321 320.41844 320.41844 23401.663 23401.663 -75.205052 -75.205052 16000 -7861.432 -7861.432 -7941.8884 -7941.8884 311.37449 311.37449 23411.639 23411.639 -674.6168 -674.6168 Loop time of 36.8047 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.224 hours/ns, 27.170 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.25 | 36.25 | 36.25 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16904 | 0.16904 | 0.16904 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37261 | 0.37261 | 0.37261 | 0.0 | 1.01 Other | | 0.01344 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434262 ave 434262 max 434262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434262 Ave neighs/atom = 217.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.109440863477, Press = 3.68368118900129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7861.432 -7861.432 -7941.8884 -7941.8884 311.37449 311.37449 23411.639 23411.639 -674.6168 -674.6168 17000 -7858.825 -7858.825 -7939.9118 -7939.9118 313.81437 313.81437 23386.676 23386.676 1223.0216 1223.0216 Loop time of 32.9682 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.158 hours/ns, 30.332 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.706 | 32.706 | 32.706 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077013 | 0.077013 | 0.077013 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1716 | 0.1716 | 0.1716 | 0.0 | 0.52 Other | | 0.01339 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433696 ave 433696 max 433696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433696 Ave neighs/atom = 216.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.128020033398, Press = 10.6684369946713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7858.825 -7858.825 -7939.9118 -7939.9118 313.81437 313.81437 23386.676 23386.676 1223.0216 1223.0216 18000 -7858.5361 -7858.5361 -7941.8102 -7941.8102 322.27923 322.27923 23357.138 23357.138 3347.7172 3347.7172 Loop time of 31.4712 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.742 hours/ns, 31.775 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.097 | 31.097 | 31.097 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22264 | 0.22264 | 0.22264 | 0.0 | 0.71 Other | | 0.03355 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685 ave 5685 max 5685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435434 ave 435434 max 435434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435434 Ave neighs/atom = 217.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.362747556175, Press = 1.39661957555076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7858.5361 -7858.5361 -7941.8102 -7941.8102 322.27923 322.27923 23357.138 23357.138 3347.7172 3347.7172 19000 -7860.9122 -7860.9122 -7942.3583 -7942.3583 315.20494 315.20494 23418.414 23418.414 -1315.155 -1315.155 Loop time of 28.6883 on 1 procs for 1000 steps with 2000 atoms Performance: 3.012 ns/day, 7.969 hours/ns, 34.857 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.144 | 28.144 | 28.144 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34981 | 0.34981 | 0.34981 | 0.0 | 1.22 Other | | 0.03511 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437304 ave 437304 max 437304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437304 Ave neighs/atom = 218.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.561016362777, Press = -0.390454687298557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7860.9122 -7860.9122 -7942.3583 -7942.3583 315.20494 315.20494 23418.414 23418.414 -1315.155 -1315.155 20000 -7862.9844 -7862.9844 -7941.7049 -7941.7049 304.65631 304.65631 23414.502 23414.502 -858.18552 -858.18552 Loop time of 32.6925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.081 hours/ns, 30.588 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.27 | 32.27 | 32.27 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15793 | 0.15793 | 0.15793 | 0.0 | 0.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23142 | 0.23142 | 0.23142 | 0.0 | 0.71 Other | | 0.03327 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433316 ave 433316 max 433316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433316 Ave neighs/atom = 216.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.652416960971, Press = 5.96208841952238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7862.9844 -7862.9844 -7941.7049 -7941.7049 304.65631 304.65631 23414.502 23414.502 -858.18552 -858.18552 21000 -7858.3034 -7858.3034 -7941.2001 -7941.2001 320.81857 320.81857 23377.456 23377.456 1844.3512 1844.3512 Loop time of 31.8027 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.834 hours/ns, 31.444 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.31 | 31.31 | 31.31 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17721 | 0.17721 | 0.17721 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2421 | 0.2421 | 0.2421 | 0.0 | 0.76 Other | | 0.07329 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433336 ave 433336 max 433336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433336 Ave neighs/atom = 216.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.685681499339, Press = 3.77197050114515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7858.3034 -7858.3034 -7941.2001 -7941.2001 320.81857 320.81857 23377.456 23377.456 1844.3512 1844.3512 22000 -7858.6208 -7858.6208 -7939.375 -7939.375 312.52699 312.52699 23408.24 23408.24 -230.65213 -230.65213 Loop time of 31.5944 on 1 procs for 1000 steps with 2000 atoms Performance: 2.735 ns/day, 8.776 hours/ns, 31.651 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.251 | 31.251 | 31.251 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13738 | 0.13738 | 0.13738 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19142 | 0.19142 | 0.19142 | 0.0 | 0.61 Other | | 0.01433 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436030 ave 436030 max 436030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436030 Ave neighs/atom = 218.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.652491720401, Press = 0.039373457808929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7858.6208 -7858.6208 -7939.375 -7939.375 312.52699 312.52699 23408.24 23408.24 -230.65213 -230.65213 23000 -7860.7715 -7860.7715 -7941.7864 -7941.7864 313.53613 313.53613 23434.175 23434.175 -2275.9356 -2275.9356 Loop time of 33.2251 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.229 hours/ns, 30.098 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.92 | 32.92 | 32.92 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038857 | 0.038857 | 0.038857 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23212 | 0.23212 | 0.23212 | 0.0 | 0.70 Other | | 0.03379 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434158 ave 434158 max 434158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434158 Ave neighs/atom = 217.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.793214021958, Press = 2.32949584581168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7860.7715 -7860.7715 -7941.7864 -7941.7864 313.53613 313.53613 23434.175 23434.175 -2275.9356 -2275.9356 24000 -7856.8314 -7856.8314 -7938.4141 -7938.4141 315.73377 315.73377 23404.983 23404.983 151.35058 151.35058 Loop time of 31.42 on 1 procs for 1000 steps with 2000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.827 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.161 | 31.161 | 31.161 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057976 | 0.057976 | 0.057976 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18772 | 0.18772 | 0.18772 | 0.0 | 0.60 Other | | 0.01359 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5605 ave 5605 max 5605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432536 ave 432536 max 432536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432536 Ave neighs/atom = 216.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906755349125, Press = 5.581972072683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7856.8314 -7856.8314 -7938.4141 -7938.4141 315.73377 315.73377 23404.983 23404.983 151.35058 151.35058 25000 -7856.6997 -7856.6997 -7938.6288 -7938.6288 317.07407 317.07407 23385.468 23385.468 1507.6845 1507.6845 Loop time of 30.5933 on 1 procs for 1000 steps with 2000 atoms Performance: 2.824 ns/day, 8.498 hours/ns, 32.687 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.094 | 30.094 | 30.094 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 0.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31542 | 0.31542 | 0.31542 | 0.0 | 1.03 Other | | 0.06426 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5639 ave 5639 max 5639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434094 ave 434094 max 434094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434094 Ave neighs/atom = 217.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898607076137, Press = 1.94740943697936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7856.6997 -7856.6997 -7938.6288 -7938.6288 317.07407 317.07407 23385.468 23385.468 1507.6845 1507.6845 26000 -7860.929 -7860.929 -7940.4923 -7940.4923 307.9181 307.9181 23440.742 23440.742 -2491.8636 -2491.8636 Loop time of 30.0119 on 1 procs for 1000 steps with 2000 atoms Performance: 2.879 ns/day, 8.337 hours/ns, 33.320 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.427 | 29.427 | 29.427 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13929 | 0.13929 | 0.13929 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36846 | 0.36846 | 0.36846 | 0.0 | 1.23 Other | | 0.07694 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653 ave 5653 max 5653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435602 ave 435602 max 435602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435602 Ave neighs/atom = 217.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.048093768206, Press = -2.59023485844271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7860.929 -7860.929 -7940.4923 -7940.4923 307.9181 307.9181 23440.742 23440.742 -2491.8636 -2491.8636 27000 -7856.0869 -7856.0869 -7936.8295 -7936.8295 312.48222 312.48222 23459.222 23459.222 -3163.7112 -3163.7112 Loop time of 28.6826 on 1 procs for 1000 steps with 2000 atoms Performance: 3.012 ns/day, 7.967 hours/ns, 34.864 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.441 | 28.441 | 28.441 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057029 | 0.057029 | 0.057029 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17125 | 0.17125 | 0.17125 | 0.0 | 0.60 Other | | 0.01323 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431856 ave 431856 max 431856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431856 Ave neighs/atom = 215.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.092471109139, Press = 7.6616607807155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7856.0869 -7856.0869 -7936.8295 -7936.8295 312.48222 312.48222 23459.222 23459.222 -3163.7112 -3163.7112 28000 -7860.9606 -7860.9606 -7941.8325 -7941.8325 312.98277 312.98277 23401.209 23401.209 129.27464 129.27464 Loop time of 26.3993 on 1 procs for 1000 steps with 2000 atoms Performance: 3.273 ns/day, 7.333 hours/ns, 37.880 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.096 | 26.096 | 26.096 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057308 | 0.057308 | 0.057308 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23185 | 0.23185 | 0.23185 | 0.0 | 0.88 Other | | 0.01367 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431152 ave 431152 max 431152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431152 Ave neighs/atom = 215.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210330007244, Press = 5.72332904892016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7860.9606 -7860.9606 -7941.8325 -7941.8325 312.98277 312.98277 23401.209 23401.209 129.27464 129.27464 29000 -7861.9395 -7861.9395 -7940.6495 -7940.6495 304.6155 304.6155 23392.463 23392.463 870.94316 870.94316 Loop time of 24.7426 on 1 procs for 1000 steps with 2000 atoms Performance: 3.492 ns/day, 6.873 hours/ns, 40.416 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.389 | 24.389 | 24.389 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092586 | 0.092586 | 0.092586 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20701 | 0.20701 | 0.20701 | 0.0 | 0.84 Other | | 0.0537 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434516 ave 434516 max 434516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434516 Ave neighs/atom = 217.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240009785533, Press = 3.11938299789914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7861.9395 -7861.9395 -7940.6495 -7940.6495 304.6155 304.6155 23392.463 23392.463 870.94316 870.94316 30000 -7862.4133 -7862.4133 -7941.1914 -7941.1914 304.87934 304.87934 23398.519 23398.519 93.398145 93.398145 Loop time of 25.3836 on 1 procs for 1000 steps with 2000 atoms Performance: 3.404 ns/day, 7.051 hours/ns, 39.396 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.102 | 25.102 | 25.102 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057086 | 0.057086 | 0.057086 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21118 | 0.21118 | 0.21118 | 0.0 | 0.83 Other | | 0.0135 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435338 ave 435338 max 435338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435338 Ave neighs/atom = 217.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.079421599142, Press = 2.64005745022822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7862.4133 -7862.4133 -7941.1914 -7941.1914 304.87934 304.87934 23398.519 23398.519 93.398145 93.398145 31000 -7859.9813 -7859.9813 -7940.8504 -7940.8504 312.97181 312.97181 23427.78 23427.78 -1651.5649 -1651.5649 Loop time of 20.746 on 1 procs for 1000 steps with 2000 atoms Performance: 4.165 ns/day, 5.763 hours/ns, 48.202 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.373 | 20.373 | 20.373 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097387 | 0.097387 | 0.097387 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26192 | 0.26192 | 0.26192 | 0.0 | 1.26 Other | | 0.01356 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5665 ave 5665 max 5665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434440 ave 434440 max 434440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434440 Ave neighs/atom = 217.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.083492766746, Press = 3.06278923509157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7859.9813 -7859.9813 -7940.8504 -7940.8504 312.97181 312.97181 23427.78 23427.78 -1651.5649 -1651.5649 32000 -7861.5578 -7861.5578 -7941.4755 -7941.4755 309.28989 309.28989 23380.101 23380.101 1586.2878 1586.2878 Loop time of 21.359 on 1 procs for 1000 steps with 2000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.819 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.098 | 21.098 | 21.098 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056975 | 0.056975 | 0.056975 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17049 | 0.17049 | 0.17049 | 0.0 | 0.80 Other | | 0.03336 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653 ave 5653 max 5653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432798 ave 432798 max 432798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432798 Ave neighs/atom = 216.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.973300420635, Press = 6.06889092682782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7861.5578 -7861.5578 -7941.4755 -7941.4755 309.28989 309.28989 23380.101 23380.101 1586.2878 1586.2878 33000 -7861.1791 -7861.1791 -7940.2232 -7940.2232 305.90905 305.90905 23362.157 23362.157 3146.9747 3146.9747 Loop time of 22.1733 on 1 procs for 1000 steps with 2000 atoms Performance: 3.897 ns/day, 6.159 hours/ns, 45.099 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.969 | 21.969 | 21.969 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.69 Other | | 0.01373 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436074 ave 436074 max 436074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436074 Ave neighs/atom = 218.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.976256186064, Press = 1.32170179054955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7861.1791 -7861.1791 -7940.2232 -7940.2232 305.90905 305.90905 23362.157 23362.157 3146.9747 3146.9747 34000 -7858.1541 -7858.1541 -7940.5199 -7940.5199 318.76406 318.76406 23409.06 23409.06 -131.24158 -131.24158 Loop time of 22.3319 on 1 procs for 1000 steps with 2000 atoms Performance: 3.869 ns/day, 6.203 hours/ns, 44.779 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.066 | 22.066 | 22.066 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056799 | 0.056799 | 0.056799 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19591 | 0.19591 | 0.19591 | 0.0 | 0.88 Other | | 0.01349 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437348 ave 437348 max 437348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437348 Ave neighs/atom = 218.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940431965869, Press = 1.40731639506256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7858.1541 -7858.1541 -7940.5199 -7940.5199 318.76406 318.76406 23409.06 23409.06 -131.24158 -131.24158 35000 -7861.6324 -7861.6324 -7943.6358 -7943.6358 317.36177 317.36177 23397.02 23397.02 418.88873 418.88873 Loop time of 22.0961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.910 ns/day, 6.138 hours/ns, 45.257 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.893 | 21.893 | 21.893 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056888 | 0.056888 | 0.056888 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13187 | 0.13187 | 0.13187 | 0.0 | 0.60 Other | | 0.01395 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5628 ave 5628 max 5628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433754 ave 433754 max 433754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433754 Ave neighs/atom = 216.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.996037631778, Press = 2.65045706280778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7861.6324 -7861.6324 -7943.6358 -7943.6358 317.36177 317.36177 23397.02 23397.02 418.88873 418.88873 36000 -7857.8677 -7857.8677 -7940.7892 -7940.7892 320.91492 320.91492 23403.385 23403.385 313.51594 313.51594 Loop time of 22.3302 on 1 procs for 1000 steps with 2000 atoms Performance: 3.869 ns/day, 6.203 hours/ns, 44.782 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.942 | 21.942 | 21.942 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17993 | 0.17993 | 0.17993 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19429 | 0.19429 | 0.19429 | 0.0 | 0.87 Other | | 0.01396 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434660 ave 434660 max 434660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434660 Ave neighs/atom = 217.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.015665112502, Press = 2.05983832677465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7857.8677 -7857.8677 -7940.7892 -7940.7892 320.91492 320.91492 23403.385 23403.385 313.51594 313.51594 37000 -7864.9594 -7864.9594 -7943.0809 -7943.0809 302.33824 302.33824 23395.256 23395.256 221.57124 221.57124 Loop time of 20.5343 on 1 procs for 1000 steps with 2000 atoms Performance: 4.208 ns/day, 5.704 hours/ns, 48.699 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.298 | 20.298 | 20.298 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05692 | 0.05692 | 0.05692 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.71 Other | | 0.03373 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5635 ave 5635 max 5635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434392 ave 434392 max 434392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434392 Ave neighs/atom = 217.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.985293301633, Press = 1.64522817020877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7864.9594 -7864.9594 -7943.0809 -7943.0809 302.33824 302.33824 23395.256 23395.256 221.57124 221.57124 38000 -7859.2095 -7859.2095 -7940.6714 -7940.6714 315.26584 315.26584 23406.757 23406.757 -226.78976 -226.78976 Loop time of 20.7626 on 1 procs for 1000 steps with 2000 atoms Performance: 4.161 ns/day, 5.767 hours/ns, 48.163 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.446 | 20.446 | 20.446 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078094 | 0.078094 | 0.078094 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22432 | 0.22432 | 0.22432 | 0.0 | 1.08 Other | | 0.01425 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435048 ave 435048 max 435048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435048 Ave neighs/atom = 217.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.932740859246, Press = 1.03670919680936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7859.2095 -7859.2095 -7940.6714 -7940.6714 315.26584 315.26584 23406.757 23406.757 -226.78976 -226.78976 39000 -7863.4387 -7863.4387 -7942.6227 -7942.6227 306.45028 306.45028 23427.718 23427.718 -2105.4002 -2105.4002 Loop time of 20.6422 on 1 procs for 1000 steps with 2000 atoms Performance: 4.186 ns/day, 5.734 hours/ns, 48.444 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.419 | 20.419 | 20.419 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077431 | 0.077431 | 0.077431 | 0.0 | 0.38 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13191 | 0.13191 | 0.13191 | 0.0 | 0.64 Other | | 0.01352 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434220 ave 434220 max 434220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434220 Ave neighs/atom = 217.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.857030367269, Press = 1.46334128939258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7863.4387 -7863.4387 -7942.6227 -7942.6227 306.45028 306.45028 23427.718 23427.718 -2105.4002 -2105.4002 40000 -7860.0374 -7860.0374 -7940.9427 -7940.9427 313.11186 313.11186 23423.506 23423.506 -1235.5163 -1235.5163 Loop time of 23.2243 on 1 procs for 1000 steps with 2000 atoms Performance: 3.720 ns/day, 6.451 hours/ns, 43.058 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.954 | 22.954 | 22.954 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086729 | 0.086729 | 0.086729 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16936 | 0.16936 | 0.16936 | 0.0 | 0.73 Other | | 0.01381 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432708 ave 432708 max 432708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432708 Ave neighs/atom = 216.354 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856858810653, Press = 4.0343660990729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7860.0374 -7860.0374 -7940.9427 -7940.9427 313.11186 313.11186 23423.506 23423.506 -1235.5163 -1235.5163 41000 -7859.2601 -7859.2601 -7940.502 -7940.502 314.4145 314.4145 23380.324 23380.324 1266.7196 1266.7196 Loop time of 21.8339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.800 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.475 | 21.475 | 21.475 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09596 | 0.09596 | 0.09596 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2294 | 0.2294 | 0.2294 | 0.0 | 1.05 Other | | 0.03363 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433060 ave 433060 max 433060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433060 Ave neighs/atom = 216.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.852423420832, Press = 2.40861788667901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7859.2601 -7859.2601 -7940.502 -7940.502 314.4145 314.4145 23380.324 23380.324 1266.7196 1266.7196 42000 -7859.875 -7859.875 -7939.2601 -7939.2601 307.22881 307.22881 23393.974 23393.974 882.0977 882.0977 Loop time of 21.1017 on 1 procs for 1000 steps with 2000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.389 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.822 | 20.822 | 20.822 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036537 | 0.036537 | 0.036537 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20973 | 0.20973 | 0.20973 | 0.0 | 0.99 Other | | 0.03298 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435918 ave 435918 max 435918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435918 Ave neighs/atom = 217.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91343178196, Press = -0.368938974869811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7859.875 -7859.875 -7939.2601 -7939.2601 307.22881 307.22881 23393.974 23393.974 882.0977 882.0977 43000 -7861.4296 -7861.4296 -7941.0734 -7941.0734 308.22955 308.22955 23437.611 23437.611 -2070.5474 -2070.5474 Loop time of 21.7431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.974 ns/day, 6.040 hours/ns, 45.992 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.485 | 21.485 | 21.485 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097584 | 0.097584 | 0.097584 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.68 Other | | 0.01298 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5661 ave 5661 max 5661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435082 ave 435082 max 435082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435082 Ave neighs/atom = 217.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.947178540821, Press = 0.820459203570156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7861.4296 -7861.4296 -7941.0734 -7941.0734 308.22955 308.22955 23437.611 23437.611 -2070.5474 -2070.5474 44000 -7857.4882 -7857.4882 -7937.9557 -7937.9557 311.41745 311.41745 23422.558 23422.558 -745.86554 -745.86554 Loop time of 18.8647 on 1 procs for 1000 steps with 2000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.009 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.527 | 18.527 | 18.527 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096165 | 0.096165 | 0.096165 | 0.0 | 0.51 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20861 | 0.20861 | 0.20861 | 0.0 | 1.11 Other | | 0.03317 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431932 ave 431932 max 431932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431932 Ave neighs/atom = 215.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.948374193225, Press = 4.71017638553418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7857.4882 -7857.4882 -7937.9557 -7937.9557 311.41745 311.41745 23422.558 23422.558 -745.86554 -745.86554 45000 -7860.87 -7860.87 -7941.9597 -7941.9597 313.82539 313.82539 23362.535 23362.535 2948.0043 2948.0043 Loop time of 18.923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.846 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.644 | 18.644 | 18.644 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07743 | 0.07743 | 0.07743 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16869 | 0.16869 | 0.16869 | 0.0 | 0.89 Other | | 0.03278 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433274 ave 433274 max 433274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433274 Ave neighs/atom = 216.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.93091207269, Press = 3.00952427553391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7860.87 -7860.87 -7941.9597 -7941.9597 313.82539 313.82539 23362.535 23362.535 2948.0043 2948.0043 46000 -7861.8483 -7861.8483 -7942.825 -7942.825 313.38807 313.38807 23386.591 23386.591 798.38476 798.38476 Loop time of 16.851 on 1 procs for 1000 steps with 2000 atoms Performance: 5.127 ns/day, 4.681 hours/ns, 59.344 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.651 | 16.651 | 16.651 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036308 | 0.036308 | 0.036308 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.89 Other | | 0.01386 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5683 ave 5683 max 5683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437034 ave 437034 max 437034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437034 Ave neighs/atom = 218.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91358973631, Press = 0.245699761061417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7861.8483 -7861.8483 -7942.825 -7942.825 313.38807 313.38807 23386.591 23386.591 798.38476 798.38476 47000 -7857.8066 -7857.8066 -7939.5478 -7939.5478 316.34698 316.34698 23435.012 23435.012 -2033.9269 -2033.9269 Loop time of 18.2483 on 1 procs for 1000 steps with 2000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.800 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066308 | 0.066308 | 0.066308 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12767 | 0.12767 | 0.12767 | 0.0 | 0.70 Other | | 0.0327 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435550 ave 435550 max 435550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435550 Ave neighs/atom = 217.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85248206345, Press = 1.50304284478393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7857.8066 -7857.8066 -7939.5478 -7939.5478 316.34698 316.34698 23435.012 23435.012 -2033.9269 -2033.9269 48000 -7861.1768 -7861.1768 -7942.4606 -7942.4606 314.57683 314.57683 23396.474 23396.474 451.65904 451.65904 Loop time of 18.0765 on 1 procs for 1000 steps with 2000 atoms Performance: 4.780 ns/day, 5.021 hours/ns, 55.320 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.855 | 17.855 | 17.855 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17199 | 0.17199 | 0.17199 | 0.0 | 0.95 Other | | 0.01302 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432058 ave 432058 max 432058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432058 Ave neighs/atom = 216.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883709238402, Press = 3.09950074765946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7861.1768 -7861.1768 -7942.4606 -7942.4606 314.57683 314.57683 23396.474 23396.474 451.65904 451.65904 49000 -7859.6768 -7859.6768 -7941.1128 -7941.1128 315.1657 315.1657 23356.799 23356.799 3337.7422 3337.7422 Loop time of 13.3549 on 1 procs for 1000 steps with 2000 atoms Performance: 6.470 ns/day, 3.710 hours/ns, 74.879 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076641 | 0.076641 | 0.076641 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.96 Other | | 0.01274 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434850 ave 434850 max 434850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434850 Ave neighs/atom = 217.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.956182029749, Press = 1.8071197903689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7859.6768 -7859.6768 -7941.1128 -7941.1128 315.1657 315.1657 23356.799 23356.799 3337.7422 3337.7422 50000 -7858.6662 -7858.6662 -7938.5337 -7938.5337 309.09565 309.09565 23396.495 23396.495 743.82005 743.82005 Loop time of 15.3498 on 1 procs for 1000 steps with 2000 atoms Performance: 5.629 ns/day, 4.264 hours/ns, 65.148 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.153 | 15.153 | 15.153 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075916 | 0.075916 | 0.075916 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10807 | 0.10807 | 0.10807 | 0.0 | 0.70 Other | | 0.01268 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437198 ave 437198 max 437198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437198 Ave neighs/atom = 218.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.969824541048, Press = 0.464799759992614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7858.6662 -7858.6662 -7938.5337 -7938.5337 309.09565 309.09565 23396.495 23396.495 743.82005 743.82005 51000 -7860.8864 -7860.8864 -7938.8836 -7938.8836 301.85711 301.85711 23402.201 23402.201 0.33693367 0.33693367 Loop time of 13.729 on 1 procs for 1000 steps with 2000 atoms Performance: 6.293 ns/day, 3.814 hours/ns, 72.838 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.572 | 13.572 | 13.572 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036139 | 0.036139 | 0.036139 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1077 | 0.1077 | 0.1077 | 0.0 | 0.78 Other | | 0.01316 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434958 ave 434958 max 434958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434958 Ave neighs/atom = 217.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.994299952603, Press = 1.79845504863775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7860.8864 -7860.8864 -7938.8836 -7938.8836 301.85711 301.85711 23402.201 23402.201 0.33693367 0.33693367 52000 -7860.6348 -7860.6348 -7941.2752 -7941.2752 312.0866 312.0866 23387.509 23387.509 889.14005 889.14005 Loop time of 14.8242 on 1 procs for 1000 steps with 2000 atoms Performance: 5.828 ns/day, 4.118 hours/ns, 67.457 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.567 | 14.567 | 14.567 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056521 | 0.056521 | 0.056521 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18789 | 0.18789 | 0.18789 | 0.0 | 1.27 Other | | 0.01282 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434318 ave 434318 max 434318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434318 Ave neighs/atom = 217.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.992433790946, Press = 1.11670645516722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7860.6348 -7860.6348 -7941.2752 -7941.2752 312.0866 312.0866 23387.509 23387.509 889.14005 889.14005 53000 -7858.902 -7858.902 -7941.9651 -7941.9651 321.46274 321.46274 23394.617 23394.617 522.97939 522.97939 Loop time of 21.1672 on 1 procs for 1000 steps with 2000 atoms Performance: 4.082 ns/day, 5.880 hours/ns, 47.243 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.889 | 20.889 | 20.889 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056918 | 0.056918 | 0.056918 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1685 | 0.1685 | 0.1685 | 0.0 | 0.80 Other | | 0.0529 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435682 ave 435682 max 435682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435682 Ave neighs/atom = 217.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23404.1284516087 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0