# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.050199627876282*${_u_distance} variable latticeconst_converted equal 4.050199627876282*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05019962787628 Lattice spacing in x,y,z = 4.0502 4.0502 4.0502 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.502 40.502 40.502) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000510931 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66439.9486729232 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66439.9486729232/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66439.9486729232/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66439.9486729232/(1*1*${_u_distance}) variable V0_metal equal 66439.9486729232/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66439.9486729232*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66439.9486729232 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14147.8 -14147.8 -14320.009 -14320.009 333.15 333.15 66439.949 66439.949 2768.4644 2768.4644 1000 -13929.881 -13929.881 -14103.308 -14103.308 335.50682 335.50682 70209.9 70209.9 1127.5812 1127.5812 Loop time of 24.992 on 1 procs for 1000 steps with 4000 atoms Performance: 3.457 ns/day, 6.942 hours/ns, 40.013 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.369 | 24.369 | 24.369 | 0.0 | 97.51 Neigh | 0.16956 | 0.16956 | 0.16956 | 0.0 | 0.68 Comm | 0.13515 | 0.13515 | 0.13515 | 0.0 | 0.54 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.25702 | 0.25702 | 0.25702 | 0.0 | 1.03 Other | | 0.06128 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561014 ave 561014 max 561014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561014 Ave neighs/atom = 140.254 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13929.881 -13929.881 -14103.308 -14103.308 335.50682 335.50682 70209.9 70209.9 1127.5812 1127.5812 2000 -13946.022 -13946.022 -14117.071 -14117.071 330.90574 330.90574 70135.843 70135.843 -220.26903 -220.26903 Loop time of 26.1098 on 1 procs for 1000 steps with 4000 atoms Performance: 3.309 ns/day, 7.253 hours/ns, 38.300 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.234 | 25.234 | 25.234 | 0.0 | 96.64 Neigh | 0.37972 | 0.37972 | 0.37972 | 0.0 | 1.45 Comm | 0.088158 | 0.088158 | 0.088158 | 0.0 | 0.34 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38804 | 0.38804 | 0.38804 | 0.0 | 1.49 Other | | 0.02035 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7739 ave 7739 max 7739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562252 ave 562252 max 562252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562252 Ave neighs/atom = 140.563 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13946.022 -13946.022 -14117.071 -14117.071 330.90574 330.90574 70135.843 70135.843 -220.26903 -220.26903 3000 -13945.273 -13945.273 -14116.492 -14116.492 331.2334 331.2334 70086.43 70086.43 -48.389591 -48.389591 Loop time of 24.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 3.494 ns/day, 6.869 hours/ns, 40.442 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.938 | 23.938 | 23.938 | 0.0 | 96.81 Neigh | 0.34981 | 0.34981 | 0.34981 | 0.0 | 1.41 Comm | 0.090585 | 0.090585 | 0.090585 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28745 | 0.28745 | 0.28745 | 0.0 | 1.16 Other | | 0.06035 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561848 ave 561848 max 561848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561848 Ave neighs/atom = 140.462 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13945.273 -13945.273 -14116.492 -14116.492 331.2334 331.2334 70086.43 70086.43 -48.389591 -48.389591 4000 -13939.268 -13939.268 -14111.851 -14111.851 333.87451 333.87451 70242.3 70242.3 -375.06872 -375.06872 Loop time of 24.9723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.460 ns/day, 6.937 hours/ns, 40.044 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.048 | 24.048 | 24.048 | 0.0 | 96.30 Neigh | 0.36506 | 0.36506 | 0.36506 | 0.0 | 1.46 Comm | 0.094152 | 0.094152 | 0.094152 | 0.0 | 0.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39452 | 0.39452 | 0.39452 | 0.0 | 1.58 Other | | 0.07036 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7742 ave 7742 max 7742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561668 ave 561668 max 561668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561668 Ave neighs/atom = 140.417 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13939.268 -13939.268 -14111.851 -14111.851 333.87451 333.87451 70242.3 70242.3 -375.06872 -375.06872 5000 -13945.287 -13945.287 -14117.305 -14117.305 332.77991 332.77991 70096.235 70096.235 21.487307 21.487307 Loop time of 29.2467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.954 ns/day, 8.124 hours/ns, 34.192 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.297 | 28.297 | 28.297 | 0.0 | 96.75 Neigh | 0.34385 | 0.34385 | 0.34385 | 0.0 | 1.18 Comm | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41002 | 0.41002 | 0.41002 | 0.0 | 1.40 Other | | 0.06111 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7805 ave 7805 max 7805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561676 ave 561676 max 561676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561676 Ave neighs/atom = 140.419 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.007884285081, Press = 281.64673893005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13945.287 -13945.287 -14117.305 -14117.305 332.77991 332.77991 70096.235 70096.235 21.487307 21.487307 6000 -13945.679 -13945.679 -14116.081 -14116.081 329.65447 329.65447 70065.674 70065.674 455.71632 455.71632 Loop time of 32.4562 on 1 procs for 1000 steps with 4000 atoms Performance: 2.662 ns/day, 9.016 hours/ns, 30.811 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.483 | 31.483 | 31.483 | 0.0 | 97.00 Neigh | 0.40621 | 0.40621 | 0.40621 | 0.0 | 1.25 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39248 | 0.39248 | 0.39248 | 0.0 | 1.21 Other | | 0.02051 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7760 ave 7760 max 7760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561648 ave 561648 max 561648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561648 Ave neighs/atom = 140.412 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.19019616785, Press = 11.7922869686425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13945.679 -13945.679 -14116.081 -14116.081 329.65447 329.65447 70065.674 70065.674 455.71632 455.71632 7000 -13938.906 -13938.906 -14115.14 -14115.14 340.93608 340.93608 70192.771 70192.771 -240.5523 -240.5523 Loop time of 31.6836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.801 hours/ns, 31.562 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.808 | 30.808 | 30.808 | 0.0 | 97.24 Neigh | 0.40904 | 0.40904 | 0.40904 | 0.0 | 1.29 Comm | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29289 | 0.29289 | 0.29289 | 0.0 | 0.92 Other | | 0.02048 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7739 ave 7739 max 7739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561850 ave 561850 max 561850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561850 Ave neighs/atom = 140.463 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.779731393292, Press = 23.2807887223938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13938.906 -13938.906 -14115.14 -14115.14 340.93608 340.93608 70192.771 70192.771 -240.5523 -240.5523 8000 -13944.014 -13944.014 -14115.387 -14115.387 331.53272 331.53272 70142.064 70142.064 -161.21932 -161.21932 Loop time of 32.8255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.632 ns/day, 9.118 hours/ns, 30.464 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.672 | 31.672 | 31.672 | 0.0 | 96.49 Neigh | 0.5064 | 0.5064 | 0.5064 | 0.0 | 1.54 Comm | 0.15434 | 0.15434 | 0.15434 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43168 | 0.43168 | 0.43168 | 0.0 | 1.32 Other | | 0.06055 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561722 ave 561722 max 561722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561722 Ave neighs/atom = 140.43 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932855694117, Press = 7.29221356558816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13944.014 -13944.014 -14115.387 -14115.387 331.53272 331.53272 70142.064 70142.064 -161.21932 -161.21932 9000 -13938.784 -13938.784 -14112.283 -14112.283 335.64641 335.64641 70156.636 70156.636 133.48783 133.48783 Loop time of 31.7599 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.822 hours/ns, 31.486 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.623 | 30.623 | 30.623 | 0.0 | 96.42 Neigh | 0.42498 | 0.42498 | 0.42498 | 0.0 | 1.34 Comm | 0.094268 | 0.094268 | 0.094268 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53691 | 0.53691 | 0.53691 | 0.0 | 1.69 Other | | 0.08115 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7725 ave 7725 max 7725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561684 ave 561684 max 561684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561684 Ave neighs/atom = 140.421 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.026079173971, Press = 12.784720957009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13938.784 -13938.784 -14112.283 -14112.283 335.64641 335.64641 70156.636 70156.636 133.48783 133.48783 10000 -13944.848 -13944.848 -14118.144 -14118.144 335.2526 335.2526 70134.937 70134.937 -298.07914 -298.07914 Loop time of 32.8701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.629 ns/day, 9.131 hours/ns, 30.423 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.774 | 31.774 | 31.774 | 0.0 | 96.66 Neigh | 0.43844 | 0.43844 | 0.43844 | 0.0 | 1.33 Comm | 0.094147 | 0.094147 | 0.094147 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.46313 | 0.46313 | 0.46313 | 0.0 | 1.41 Other | | 0.1008 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562184 ave 562184 max 562184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562184 Ave neighs/atom = 140.546 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.018394481592, Press = 14.1141042319859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13944.848 -13944.848 -14118.144 -14118.144 335.2526 335.2526 70134.937 70134.937 -298.07914 -298.07914 11000 -13936.901 -13936.901 -14112.837 -14112.837 340.36112 340.36112 70253.464 70253.464 -399.66311 -399.66311 Loop time of 35.7718 on 1 procs for 1000 steps with 4000 atoms Performance: 2.415 ns/day, 9.937 hours/ns, 27.955 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.378 | 34.378 | 34.378 | 0.0 | 96.10 Neigh | 0.54337 | 0.54337 | 0.54337 | 0.0 | 1.52 Comm | 0.23482 | 0.23482 | 0.23482 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57506 | 0.57506 | 0.57506 | 0.0 | 1.61 Other | | 0.04075 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7760 ave 7760 max 7760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561738 ave 561738 max 561738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561738 Ave neighs/atom = 140.435 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.186261748513, Press = 1.97881798940921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13936.901 -13936.901 -14112.837 -14112.837 340.36112 340.36112 70253.464 70253.464 -399.66311 -399.66311 12000 -13944.191 -13944.191 -14117.977 -14117.977 336.20186 336.20186 70148.293 70148.293 -265.98426 -265.98426 Loop time of 34.3399 on 1 procs for 1000 steps with 4000 atoms Performance: 2.516 ns/day, 9.539 hours/ns, 29.121 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.996 | 32.996 | 32.996 | 0.0 | 96.09 Neigh | 0.53478 | 0.53478 | 0.53478 | 0.0 | 1.56 Comm | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59294 | 0.59294 | 0.59294 | 0.0 | 1.73 Other | | 0.06101 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7778 ave 7778 max 7778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562090 ave 562090 max 562090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562090 Ave neighs/atom = 140.523 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.317574223459, Press = 5.70781096954489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13944.191 -13944.191 -14117.977 -14117.977 336.20186 336.20186 70148.293 70148.293 -265.98426 -265.98426 13000 -13941.735 -13941.735 -14115.47 -14115.47 336.10204 336.10204 70161.608 70161.608 -178.46921 -178.46921 Loop time of 35.6238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.425 ns/day, 9.895 hours/ns, 28.071 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.371 | 34.371 | 34.371 | 0.0 | 96.48 Neigh | 0.44228 | 0.44228 | 0.44228 | 0.0 | 1.24 Comm | 0.19475 | 0.19475 | 0.19475 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57469 | 0.57469 | 0.57469 | 0.0 | 1.61 Other | | 0.0411 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7739 ave 7739 max 7739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562052 ave 562052 max 562052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562052 Ave neighs/atom = 140.513 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.477724112508, Press = 2.78970270892331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13941.735 -13941.735 -14115.47 -14115.47 336.10204 336.10204 70161.608 70161.608 -178.46921 -178.46921 14000 -13948.686 -13948.686 -14121.277 -14121.277 333.88868 333.88868 70134.343 70134.343 -586.45901 -586.45901 Loop time of 35.4916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.859 hours/ns, 28.176 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.259 | 34.259 | 34.259 | 0.0 | 96.53 Neigh | 0.46363 | 0.46363 | 0.46363 | 0.0 | 1.31 Comm | 0.27492 | 0.27492 | 0.27492 | 0.0 | 0.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45281 | 0.45281 | 0.45281 | 0.0 | 1.28 Other | | 0.04074 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7764 ave 7764 max 7764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561960 ave 561960 max 561960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561960 Ave neighs/atom = 140.49 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303825361765, Press = 4.60827849219603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13948.686 -13948.686 -14121.277 -14121.277 333.88868 333.88868 70134.343 70134.343 -586.45901 -586.45901 15000 -13942.231 -13942.231 -14115.234 -14115.234 334.68653 334.68653 70210.059 70210.059 -452.17211 -452.17211 Loop time of 34.1431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.484 hours/ns, 29.288 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.941 | 32.941 | 32.941 | 0.0 | 96.48 Neigh | 0.51457 | 0.51457 | 0.51457 | 0.0 | 1.51 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51741 | 0.51741 | 0.51741 | 0.0 | 1.52 Other | | 0.06075 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744 ave 7744 max 7744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561768 ave 561768 max 561768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561768 Ave neighs/atom = 140.442 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.262890846387, Press = -1.9324217659841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13942.231 -13942.231 -14115.234 -14115.234 334.68653 334.68653 70210.059 70210.059 -452.17211 -452.17211 16000 -13946.224 -13946.224 -14116.444 -14116.444 329.30251 329.30251 70062.327 70062.327 449.36962 449.36962 Loop time of 33.9224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.423 hours/ns, 29.479 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.742 | 32.742 | 32.742 | 0.0 | 96.52 Neigh | 0.51122 | 0.51122 | 0.51122 | 0.0 | 1.51 Comm | 0.15485 | 0.15485 | 0.15485 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43349 | 0.43349 | 0.43349 | 0.0 | 1.28 Other | | 0.08073 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7752 ave 7752 max 7752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562134 ave 562134 max 562134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562134 Ave neighs/atom = 140.534 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162185304294, Press = 5.31773955018618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13946.224 -13946.224 -14116.444 -14116.444 329.30251 329.30251 70062.327 70062.327 449.36962 449.36962 17000 -13940.075 -13940.075 -14112.163 -14112.163 332.91576 332.91576 70263.776 70263.776 -651.92118 -651.92118 Loop time of 32.1183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.135 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.052 | 31.052 | 31.052 | 0.0 | 96.68 Neigh | 0.42697 | 0.42697 | 0.42697 | 0.0 | 1.33 Comm | 0.1145 | 0.1145 | 0.1145 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46365 | 0.46365 | 0.46365 | 0.0 | 1.44 Other | | 0.06069 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7708 ave 7708 max 7708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561324 ave 561324 max 561324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561324 Ave neighs/atom = 140.331 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.026592590207, Press = 4.74896116687862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13940.075 -13940.075 -14112.163 -14112.163 332.91576 332.91576 70263.776 70263.776 -651.92118 -651.92118 18000 -13943.585 -13943.585 -14115.85 -14115.85 333.25897 333.25897 70136.108 70136.108 -77.272618 -77.272618 Loop time of 31.3189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.930 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.422 | 30.422 | 30.422 | 0.0 | 97.13 Neigh | 0.3757 | 0.3757 | 0.3757 | 0.0 | 1.20 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37457 | 0.37457 | 0.37457 | 0.0 | 1.20 Other | | 0.04116 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719 ave 7719 max 7719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561508 ave 561508 max 561508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561508 Ave neighs/atom = 140.377 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.043669758539, Press = 1.28643746300875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13943.585 -13943.585 -14115.85 -14115.85 333.25897 333.25897 70136.108 70136.108 -77.272618 -77.272618 19000 -13941.158 -13941.158 -14115.551 -14115.551 337.37578 337.37578 70112.106 70112.106 264.36705 264.36705 Loop time of 30.2925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.852 ns/day, 8.415 hours/ns, 33.012 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.139 | 29.139 | 29.139 | 0.0 | 96.19 Neigh | 0.44266 | 0.44266 | 0.44266 | 0.0 | 1.46 Comm | 0.18505 | 0.18505 | 0.18505 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.48444 | 0.48444 | 0.48444 | 0.0 | 1.60 Other | | 0.04079 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7790 ave 7790 max 7790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561378 ave 561378 max 561378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561378 Ave neighs/atom = 140.345 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.047825136077, Press = 1.12470830414293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13941.158 -13941.158 -14115.551 -14115.551 337.37578 337.37578 70112.106 70112.106 264.36705 264.36705 20000 -13943.258 -13943.258 -14114.446 -14114.446 331.17433 331.17433 70082.852 70082.852 646.7348 646.7348 Loop time of 31.9009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.861 hours/ns, 31.347 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.7 | 30.7 | 30.7 | 0.0 | 96.24 Neigh | 0.4803 | 0.4803 | 0.4803 | 0.0 | 1.51 Comm | 0.17498 | 0.17498 | 0.17498 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48448 | 0.48448 | 0.48448 | 0.0 | 1.52 Other | | 0.06084 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7755 ave 7755 max 7755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561888 ave 561888 max 561888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561888 Ave neighs/atom = 140.472 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.035442554631, Press = 1.4576592429323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13943.258 -13943.258 -14114.446 -14114.446 331.17433 331.17433 70082.852 70082.852 646.7348 646.7348 21000 -13941.566 -13941.566 -14111.425 -14111.425 328.60409 328.60409 70231.227 70231.227 -471.69909 -471.69909 Loop time of 29.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.961 ns/day, 8.106 hours/ns, 34.269 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.242 | 28.242 | 28.242 | 0.0 | 96.78 Neigh | 0.3572 | 0.3572 | 0.3572 | 0.0 | 1.22 Comm | 0.07392 | 0.07392 | 0.07392 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46628 | 0.46628 | 0.46628 | 0.0 | 1.60 Other | | 0.04093 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7729 ave 7729 max 7729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561728 ave 561728 max 561728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561728 Ave neighs/atom = 140.432 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.987807873639, Press = -0.437301425546586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13941.566 -13941.566 -14111.425 -14111.425 328.60409 328.60409 70231.227 70231.227 -471.69909 -471.69909 22000 -13943.921 -13943.921 -14114.377 -14114.377 329.75932 329.75932 70135.204 70135.204 131.16181 131.16181 Loop time of 30.4927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.833 ns/day, 8.470 hours/ns, 32.795 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.368 | 29.368 | 29.368 | 0.0 | 96.31 Neigh | 0.40952 | 0.40952 | 0.40952 | 0.0 | 1.34 Comm | 0.14556 | 0.14556 | 0.14556 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5192 | 0.5192 | 0.5192 | 0.0 | 1.70 Other | | 0.05084 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7746 ave 7746 max 7746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561032 ave 561032 max 561032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561032 Ave neighs/atom = 140.258 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.995433420979, Press = -0.453151223529799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13943.921 -13943.921 -14114.377 -14114.377 329.75932 329.75932 70135.204 70135.204 131.16181 131.16181 23000 -13944.311 -13944.311 -14115.5 -14115.5 331.17797 331.17797 70045.028 70045.028 669.40206 669.40206 Loop time of 30.1745 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.382 hours/ns, 33.141 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.048 | 29.048 | 29.048 | 0.0 | 96.27 Neigh | 0.46559 | 0.46559 | 0.46559 | 0.0 | 1.54 Comm | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41443 | 0.41443 | 0.41443 | 0.0 | 1.37 Other | | 0.121 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561952 ave 561952 max 561952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561952 Ave neighs/atom = 140.488 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912779820262, Press = 1.78030625332229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13944.311 -13944.311 -14115.5 -14115.5 331.17797 331.17797 70045.028 70045.028 669.40206 669.40206 24000 -13940.149 -13940.149 -14116.164 -14116.164 340.51402 340.51402 70086.839 70086.839 249.87767 249.87767 Loop time of 29.1053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.085 hours/ns, 34.358 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.144 | 28.144 | 28.144 | 0.0 | 96.70 Neigh | 0.40943 | 0.40943 | 0.40943 | 0.0 | 1.41 Comm | 0.20477 | 0.20477 | 0.20477 | 0.0 | 0.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30575 | 0.30575 | 0.30575 | 0.0 | 1.05 Other | | 0.04085 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7834 ave 7834 max 7834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561758 ave 561758 max 561758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561758 Ave neighs/atom = 140.44 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892373393443, Press = 2.10248655098427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13940.149 -13940.149 -14116.164 -14116.164 340.51402 340.51402 70086.839 70086.839 249.87767 249.87767 25000 -13944.289 -13944.289 -14114.737 -14114.737 329.74187 329.74187 70194.445 70194.445 -486.52192 -486.52192 Loop time of 27.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.756 hours/ns, 35.815 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.013 | 27.013 | 27.013 | 0.0 | 96.75 Neigh | 0.35818 | 0.35818 | 0.35818 | 0.0 | 1.28 Comm | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35526 | 0.35526 | 0.35526 | 0.0 | 1.27 Other | | 0.04089 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7771 ave 7771 max 7771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561660 ave 561660 max 561660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561660 Ave neighs/atom = 140.415 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868113816012, Press = 0.5717610480312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13944.289 -13944.289 -14114.737 -14114.737 329.74187 329.74187 70194.445 70194.445 -486.52192 -486.52192 26000 -13945.371 -13945.371 -14118.201 -14118.201 334.35181 334.35181 70178.791 70178.791 -762.5869 -762.5869 Loop time of 25.9837 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.218 hours/ns, 38.486 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.01 | 25.01 | 25.01 | 0.0 | 96.25 Neigh | 0.37427 | 0.37427 | 0.37427 | 0.0 | 1.44 Comm | 0.11476 | 0.11476 | 0.11476 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4043 | 0.4043 | 0.4043 | 0.0 | 1.56 Other | | 0.0808 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7803 ave 7803 max 7803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561808 ave 561808 max 561808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561808 Ave neighs/atom = 140.452 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873526953787, Press = 1.85755726129812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13945.371 -13945.371 -14118.201 -14118.201 334.35181 334.35181 70178.791 70178.791 -762.5869 -762.5869 27000 -13943.294 -13943.294 -14115.124 -14115.124 332.41644 332.41644 70168.83 70168.83 -555.70825 -555.70825 Loop time of 25.8961 on 1 procs for 1000 steps with 4000 atoms Performance: 3.336 ns/day, 7.193 hours/ns, 38.616 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.946 | 24.946 | 24.946 | 0.0 | 96.33 Neigh | 0.35006 | 0.35006 | 0.35006 | 0.0 | 1.35 Comm | 0.094467 | 0.094467 | 0.094467 | 0.0 | 0.36 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.44448 | 0.44448 | 0.44448 | 0.0 | 1.72 Other | | 0.06078 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7792 ave 7792 max 7792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561384 ave 561384 max 561384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561384 Ave neighs/atom = 140.346 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816909413783, Press = -0.25638808679996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13943.294 -13943.294 -14115.124 -14115.124 332.41644 332.41644 70168.83 70168.83 -555.70825 -555.70825 28000 -13946.669 -13946.669 -14117.743 -14117.743 330.95397 330.95397 70025.24 70025.24 786.95647 786.95647 Loop time of 26.1035 on 1 procs for 1000 steps with 4000 atoms Performance: 3.310 ns/day, 7.251 hours/ns, 38.309 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.189 | 25.189 | 25.189 | 0.0 | 96.50 Neigh | 0.41115 | 0.41115 | 0.41115 | 0.0 | 1.58 Comm | 0.15753 | 0.15753 | 0.15753 | 0.0 | 0.60 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28526 | 0.28526 | 0.28526 | 0.0 | 1.09 Other | | 0.06082 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562136 ave 562136 max 562136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562136 Ave neighs/atom = 140.534 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837150021035, Press = 2.06273932032588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13946.669 -13946.669 -14117.743 -14117.743 330.95397 330.95397 70025.24 70025.24 786.95647 786.95647 29000 -13941.514 -13941.514 -14114.946 -14114.946 335.51738 335.51738 70110.546 70110.546 300.78391 300.78391 Loop time of 25.7418 on 1 procs for 1000 steps with 4000 atoms Performance: 3.356 ns/day, 7.150 hours/ns, 38.847 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.912 | 24.912 | 24.912 | 0.0 | 96.78 Neigh | 0.40779 | 0.40779 | 0.40779 | 0.0 | 1.58 Comm | 0.076416 | 0.076416 | 0.076416 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29443 | 0.29443 | 0.29443 | 0.0 | 1.14 Other | | 0.05093 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561800 ave 561800 max 561800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561800 Ave neighs/atom = 140.45 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785016489016, Press = 1.42153005791616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13941.514 -13941.514 -14114.946 -14114.946 335.51738 335.51738 70110.546 70110.546 300.78391 300.78391 30000 -13942.971 -13942.971 -14116.332 -14116.332 335.37854 335.37854 70223.607 70223.607 -740.61045 -740.61045 Loop time of 24.1465 on 1 procs for 1000 steps with 4000 atoms Performance: 3.578 ns/day, 6.707 hours/ns, 41.414 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.209 | 23.209 | 23.209 | 0.0 | 96.12 Neigh | 0.34743 | 0.34743 | 0.34743 | 0.0 | 1.44 Comm | 0.13431 | 0.13431 | 0.13431 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41541 | 0.41541 | 0.41541 | 0.0 | 1.72 Other | | 0.04058 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7768 ave 7768 max 7768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561298 ave 561298 max 561298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561298 Ave neighs/atom = 140.325 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84022797753, Press = 0.934917020896356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13942.971 -13942.971 -14116.332 -14116.332 335.37854 335.37854 70223.607 70223.607 -740.61045 -740.61045 31000 -13940.94 -13940.94 -14113.995 -14113.995 334.78599 334.78599 69914.496 69914.496 1689.6807 1689.6807 Loop time of 23.0675 on 1 procs for 1000 steps with 4000 atoms Performance: 3.746 ns/day, 6.408 hours/ns, 43.351 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.146 | 22.146 | 22.146 | 0.0 | 96.00 Neigh | 0.32236 | 0.32236 | 0.32236 | 0.0 | 1.40 Comm | 0.094658 | 0.094658 | 0.094658 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44378 | 0.44378 | 0.44378 | 0.0 | 1.92 Other | | 0.06072 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561904 ave 561904 max 561904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561904 Ave neighs/atom = 140.476 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.866075420036, Press = 1.42712410216978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13940.94 -13940.94 -14113.995 -14113.995 334.78599 334.78599 69914.496 69914.496 1689.6807 1689.6807 32000 -13939.044 -13939.044 -14113.254 -14113.254 337.02107 337.02107 70247.696 70247.696 -527.67828 -527.67828 Loop time of 28.6098 on 1 procs for 1000 steps with 4000 atoms Performance: 3.020 ns/day, 7.947 hours/ns, 34.953 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.61 | 27.61 | 27.61 | 0.0 | 96.50 Neigh | 0.39358 | 0.39358 | 0.39358 | 0.0 | 1.38 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.39 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.47397 | 0.47397 | 0.47397 | 0.0 | 1.66 Other | | 0.02055 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7777 ave 7777 max 7777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561854 ave 561854 max 561854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561854 Ave neighs/atom = 140.464 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859072721917, Press = 0.753838748486686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13939.044 -13939.044 -14113.254 -14113.254 337.02107 337.02107 70247.696 70247.696 -527.67828 -527.67828 33000 -13936.824 -13936.824 -14114.136 -14114.136 343.02211 343.02211 70182.349 70182.349 -290.33825 -290.33825 Loop time of 32.9488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.152 hours/ns, 30.350 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.803 | 31.803 | 31.803 | 0.0 | 96.52 Neigh | 0.57934 | 0.57934 | 0.57934 | 0.0 | 1.76 Comm | 0.073998 | 0.073998 | 0.073998 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45214 | 0.45214 | 0.45214 | 0.0 | 1.37 Other | | 0.04059 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7792 ave 7792 max 7792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561470 ave 561470 max 561470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561470 Ave neighs/atom = 140.368 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.974820632293, Press = -1.21001282749342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13936.824 -13936.824 -14114.136 -14114.136 343.02211 343.02211 70182.349 70182.349 -290.33825 -290.33825 34000 -13947.307 -13947.307 -14117.44 -14117.44 329.13386 329.13386 70045.025 70045.025 413.85227 413.85227 Loop time of 32.3468 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.985 hours/ns, 30.915 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.284 | 31.284 | 31.284 | 0.0 | 96.71 Neigh | 0.48525 | 0.48525 | 0.48525 | 0.0 | 1.50 Comm | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3722 | 0.3722 | 0.3722 | 0.0 | 1.15 Other | | 0.05068 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7800 ave 7800 max 7800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561800 ave 561800 max 561800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561800 Ave neighs/atom = 140.45 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.978261093055, Press = 0.547266096149444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13947.307 -13947.307 -14117.44 -14117.44 329.13386 329.13386 70045.025 70045.025 413.85227 413.85227 35000 -13938.486 -13938.486 -14113.328 -14113.328 338.24282 338.24282 70126.522 70126.522 343.69456 343.69456 Loop time of 32.8533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.630 ns/day, 9.126 hours/ns, 30.438 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.731 | 31.731 | 31.731 | 0.0 | 96.58 Neigh | 0.45336 | 0.45336 | 0.45336 | 0.0 | 1.38 Comm | 0.11416 | 0.11416 | 0.11416 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51376 | 0.51376 | 0.51376 | 0.0 | 1.56 Other | | 0.04069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7741 ave 7741 max 7741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561798 ave 561798 max 561798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561798 Ave neighs/atom = 140.45 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.977423786015, Press = 0.767729016694441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13938.486 -13938.486 -14113.328 -14113.328 338.24282 338.24282 70126.522 70126.522 343.69456 343.69456 36000 -13946.565 -13946.565 -14118.274 -14118.274 332.18151 332.18151 70073.076 70073.076 109.45118 109.45118 Loop time of 31.5332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.759 hours/ns, 31.713 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.457 | 30.457 | 30.457 | 0.0 | 96.59 Neigh | 0.46012 | 0.46012 | 0.46012 | 0.0 | 1.46 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40192 | 0.40192 | 0.40192 | 0.0 | 1.27 Other | | 0.06054 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561638 ave 561638 max 561638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561638 Ave neighs/atom = 140.41 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.959827420926, Press = 0.491497534950825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13946.565 -13946.565 -14118.274 -14118.274 332.18151 332.18151 70073.076 70073.076 109.45118 109.45118 37000 -13945.622 -13945.622 -14116.521 -14116.521 330.61557 330.61557 70107.119 70107.119 -24.47868 -24.47868 Loop time of 31.7913 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.831 hours/ns, 31.455 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.769 | 30.769 | 30.769 | 0.0 | 96.78 Neigh | 0.51566 | 0.51566 | 0.51566 | 0.0 | 1.62 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36182 | 0.36182 | 0.36182 | 0.0 | 1.14 Other | | 0.04026 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561570 ave 561570 max 561570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561570 Ave neighs/atom = 140.393 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.968064056217, Press = 1.10197565643225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13945.622 -13945.622 -14116.521 -14116.521 330.61557 330.61557 70107.119 70107.119 -24.47868 -24.47868 38000 -13942.152 -13942.152 -14117.797 -14117.797 339.79613 339.79613 69981.067 69981.067 1102.491 1102.491 Loop time of 31.4552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.738 hours/ns, 31.791 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.399 | 30.399 | 30.399 | 0.0 | 96.64 Neigh | 0.40321 | 0.40321 | 0.40321 | 0.0 | 1.28 Comm | 0.17608 | 0.17608 | 0.17608 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45635 | 0.45635 | 0.45635 | 0.0 | 1.45 Other | | 0.02061 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562084 ave 562084 max 562084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562084 Ave neighs/atom = 140.521 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929405898507, Press = 0.939926634318669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13942.152 -13942.152 -14117.797 -14117.797 339.79613 339.79613 69981.067 69981.067 1102.491 1102.491 39000 -13945.903 -13945.903 -14118.165 -14118.165 333.25182 333.25182 69975.157 69975.157 1223.656 1223.656 Loop time of 32.3912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.667 ns/day, 8.998 hours/ns, 30.873 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.27 | 31.27 | 31.27 | 0.0 | 96.54 Neigh | 0.55169 | 0.55169 | 0.55169 | 0.0 | 1.70 Comm | 0.11495 | 0.11495 | 0.11495 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39372 | 0.39372 | 0.39372 | 0.0 | 1.22 Other | | 0.06046 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560992 ave 560992 max 560992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560992 Ave neighs/atom = 140.248 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939922730409, Press = 1.55658801307376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13945.903 -13945.903 -14118.165 -14118.165 333.25182 333.25182 69975.157 69975.157 1223.656 1223.656 40000 -13940.515 -13940.515 -14111.548 -14111.548 330.87506 330.87506 70162.12 70162.12 287.40055 287.40055 Loop time of 31.1011 on 1 procs for 1000 steps with 4000 atoms Performance: 2.778 ns/day, 8.639 hours/ns, 32.153 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.069 | 30.069 | 30.069 | 0.0 | 96.68 Neigh | 0.45361 | 0.45361 | 0.45361 | 0.0 | 1.46 Comm | 0.1648 | 0.1648 | 0.1648 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37275 | 0.37275 | 0.37275 | 0.0 | 1.20 Other | | 0.04064 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7722 ave 7722 max 7722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561428 ave 561428 max 561428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561428 Ave neighs/atom = 140.357 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927330286565, Press = -0.109418656776186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13940.515 -13940.515 -14111.548 -14111.548 330.87506 330.87506 70162.12 70162.12 287.40055 287.40055 41000 -13948.354 -13948.354 -14118.479 -14118.479 329.1175 329.1175 70119.583 70119.583 -250.11576 -250.11576 Loop time of 32.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.936 hours/ns, 31.084 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.999 | 30.999 | 30.999 | 0.0 | 96.36 Neigh | 0.5224 | 0.5224 | 0.5224 | 0.0 | 1.62 Comm | 0.13668 | 0.13668 | 0.13668 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47194 | 0.47194 | 0.47194 | 0.0 | 1.47 Other | | 0.0404 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7804 ave 7804 max 7804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561946 ave 561946 max 561946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561946 Ave neighs/atom = 140.487 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90922547773, Press = 0.427874483709249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13948.354 -13948.354 -14118.479 -14118.479 329.1175 329.1175 70119.583 70119.583 -250.11576 -250.11576 42000 -13940.969 -13940.969 -14116.884 -14116.884 340.31999 340.31999 70001.26 70001.26 1416.2319 1416.2319 Loop time of 31.4472 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.735 hours/ns, 31.799 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.444 | 30.444 | 30.444 | 0.0 | 96.81 Neigh | 0.43555 | 0.43555 | 0.43555 | 0.0 | 1.39 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41218 | 0.41218 | 0.41218 | 0.0 | 1.31 Other | | 0.02068 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562644 ave 562644 max 562644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562644 Ave neighs/atom = 140.661 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918316385805, Press = 0.913325922753868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13940.969 -13940.969 -14116.884 -14116.884 340.31999 340.31999 70001.26 70001.26 1416.2319 1416.2319 43000 -13943.826 -13943.826 -14113.976 -14113.976 329.16588 329.16588 70189.113 70189.113 -313.61727 -313.61727 Loop time of 32.0177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.699 ns/day, 8.894 hours/ns, 31.233 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.951 | 30.951 | 30.951 | 0.0 | 96.67 Neigh | 0.43869 | 0.43869 | 0.43869 | 0.0 | 1.37 Comm | 0.17466 | 0.17466 | 0.17466 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39286 | 0.39286 | 0.39286 | 0.0 | 1.23 Other | | 0.06066 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7738 ave 7738 max 7738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561754 ave 561754 max 561754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561754 Ave neighs/atom = 140.439 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907758297114, Press = 0.303880265048752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13943.826 -13943.826 -14113.976 -14113.976 329.16588 329.16588 70189.113 70189.113 -313.61727 -313.61727 44000 -13938.457 -13938.457 -14112.87 -14112.87 337.41219 337.41219 70254.203 70254.203 -778.86175 -778.86175 Loop time of 32.6232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.062 hours/ns, 30.653 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.607 | 31.607 | 31.607 | 0.0 | 96.88 Neigh | 0.5289 | 0.5289 | 0.5289 | 0.0 | 1.62 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.35 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.35287 | 0.35287 | 0.35287 | 0.0 | 1.08 Other | | 0.02028 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7751 ave 7751 max 7751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561430 ave 561430 max 561430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561430 Ave neighs/atom = 140.357 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.940950962024, Press = 0.315359177966588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13938.457 -13938.457 -14112.87 -14112.87 337.41219 337.41219 70254.203 70254.203 -778.86175 -778.86175 45000 -13944.578 -13944.578 -14116.627 -14116.627 332.84013 332.84013 70141.738 70141.738 -275.70018 -275.70018 Loop time of 31.4058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.751 ns/day, 8.724 hours/ns, 31.841 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.257 | 30.257 | 30.257 | 0.0 | 96.34 Neigh | 0.43557 | 0.43557 | 0.43557 | 0.0 | 1.39 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49756 | 0.49756 | 0.49756 | 0.0 | 1.58 Other | | 0.0612 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7721 ave 7721 max 7721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562512 ave 562512 max 562512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562512 Ave neighs/atom = 140.628 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.972085534072, Press = 1.49267399495063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13944.578 -13944.578 -14116.627 -14116.627 332.84013 332.84013 70141.738 70141.738 -275.70018 -275.70018 46000 -13943.475 -13943.475 -14113.677 -14113.677 329.26673 329.26673 70071.018 70071.018 520.46471 520.46471 Loop time of 30.5701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.492 hours/ns, 32.712 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.634 | 29.634 | 29.634 | 0.0 | 96.94 Neigh | 0.34449 | 0.34449 | 0.34449 | 0.0 | 1.13 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45689 | 0.45689 | 0.45689 | 0.0 | 1.49 Other | | 0.02063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7735 ave 7735 max 7735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561424 ave 561424 max 561424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561424 Ave neighs/atom = 140.356 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.965827765026, Press = -0.253938944675086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13943.475 -13943.475 -14113.677 -14113.677 329.26673 329.26673 70071.018 70071.018 520.46471 520.46471 47000 -13940.952 -13940.952 -14115.08 -14115.08 336.86155 336.86155 70105.806 70105.806 599.39198 599.39198 Loop time of 28.9016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.989 ns/day, 8.028 hours/ns, 34.600 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.826 | 27.826 | 27.826 | 0.0 | 96.28 Neigh | 0.44612 | 0.44612 | 0.44612 | 0.0 | 1.54 Comm | 0.17474 | 0.17474 | 0.17474 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3536 | 0.3536 | 0.3536 | 0.0 | 1.22 Other | | 0.101 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7751 ave 7751 max 7751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561876 ave 561876 max 561876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561876 Ave neighs/atom = 140.469 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.997903143688, Press = 0.213464416461041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13940.952 -13940.952 -14115.08 -14115.08 336.86155 336.86155 70105.806 70105.806 599.39198 599.39198 48000 -13945.15 -13945.15 -14115.302 -14115.302 329.16911 329.16911 70129.752 70129.752 -42.674529 -42.674529 Loop time of 28.5215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.061 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.375 | 27.375 | 27.375 | 0.0 | 95.98 Neigh | 0.41677 | 0.41677 | 0.41677 | 0.0 | 1.46 Comm | 0.19523 | 0.19523 | 0.19523 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41373 | 0.41373 | 0.41373 | 0.0 | 1.45 Other | | 0.1208 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7753 ave 7753 max 7753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561662 ave 561662 max 561662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561662 Ave neighs/atom = 140.416 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.970060585056, Press = 1.17684425997694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13945.15 -13945.15 -14115.302 -14115.302 329.16911 329.16911 70129.752 70129.752 -42.674529 -42.674529 49000 -13945.711 -13945.711 -14116.271 -14116.271 329.95993 329.95993 70133 70133 -20.891188 -20.891188 Loop time of 28.031 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.786 hours/ns, 35.675 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.082 | 27.082 | 27.082 | 0.0 | 96.62 Neigh | 0.38142 | 0.38142 | 0.38142 | 0.0 | 1.36 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4126 | 0.4126 | 0.4126 | 0.0 | 1.47 Other | | 0.0205 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562060 ave 562060 max 562060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562060 Ave neighs/atom = 140.515 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.981877902793, Press = 0.989732276308536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13945.711 -13945.711 -14116.271 -14116.271 329.95993 329.95993 70133 70133 -20.891188 -20.891188 50000 -13939.041 -13939.041 -14113.569 -14113.569 337.6363 337.6363 70124.457 70124.457 621.05498 621.05498 Loop time of 26.8588 on 1 procs for 1000 steps with 4000 atoms Performance: 3.217 ns/day, 7.461 hours/ns, 37.232 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.946 | 25.946 | 25.946 | 0.0 | 96.60 Neigh | 0.41581 | 0.41581 | 0.41581 | 0.0 | 1.55 Comm | 0.14424 | 0.14424 | 0.14424 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29212 | 0.29212 | 0.29212 | 0.0 | 1.09 Other | | 0.06042 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562390 ave 562390 max 562390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562390 Ave neighs/atom = 140.597 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.998844799437, Press = 1.32223147993645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13939.041 -13939.041 -14113.569 -14113.569 337.6363 337.6363 70124.457 70124.457 621.05498 621.05498 51000 -13943.322 -13943.322 -14113.676 -14113.676 329.56243 329.56243 70161.537 70161.537 58.895065 58.895065 Loop time of 25.5725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.103 hours/ns, 39.104 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.622 | 24.622 | 24.622 | 0.0 | 96.28 Neigh | 0.38174 | 0.38174 | 0.38174 | 0.0 | 1.49 Comm | 0.094413 | 0.094413 | 0.094413 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4136 | 0.4136 | 0.4136 | 0.0 | 1.62 Other | | 0.06056 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7724 ave 7724 max 7724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561584 ave 561584 max 561584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561584 Ave neighs/atom = 140.396 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 70137.6694558624 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0