# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.897539623081684*${_u_distance} variable latticeconst_converted equal 2.897539623081684*1 lattice bcc ${latticeconst_converted} lattice bcc 2.89753962308168 Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.010329 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 24326.9773405119 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 24326.9773405119*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 24326.9773405119 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.12262 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7197.9043 -7197.9043 -7283.9872 -7283.9872 333.15 333.15 24326.977 24326.977 3779.6116 3779.6116 1000 -7111.3028 -7111.3028 -7197.9439 -7197.9439 335.31 335.31 24543.087 24543.087 1263.8494 1263.8494 Loop time of 8.19488 on 1 procs for 1000 steps with 2000 atoms Performance: 10.543 ns/day, 2.276 hours/ns, 122.027 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9936 | 7.9936 | 7.9936 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031541 | 0.031541 | 0.031541 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15826 | 0.15826 | 0.15826 | 0.0 | 1.93 Other | | 0.01144 | | | 0.14 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7111.3028 -7111.3028 -7197.9439 -7197.9439 335.31 335.31 24543.087 24543.087 1263.8494 1263.8494 2000 -7108.6002 -7108.6002 -7196.1732 -7196.1732 338.91656 338.91656 24589.93 24589.93 -1903.6005 -1903.6005 Loop time of 9.52591 on 1 procs for 1000 steps with 2000 atoms Performance: 9.070 ns/day, 2.646 hours/ns, 104.977 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3832 | 9.3832 | 9.3832 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031795 | 0.031795 | 0.031795 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.099288 | 0.099288 | 0.099288 | 0.0 | 1.04 Other | | 0.01164 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340272 ave 340272 max 340272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340272 Ave neighs/atom = 170.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7108.6002 -7108.6002 -7196.1732 -7196.1732 338.91656 338.91656 24589.93 24589.93 -1903.6005 -1903.6005 3000 -7113.4642 -7113.4642 -7198.6782 -7198.6782 329.78693 329.78693 24572.592 24572.592 -1097.0879 -1097.0879 Loop time of 6.27516 on 1 procs for 1000 steps with 2000 atoms Performance: 13.769 ns/day, 1.743 hours/ns, 159.358 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1535 | 6.1535 | 6.1535 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031495 | 0.031495 | 0.031495 | 0.0 | 0.50 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.078527 | 0.078527 | 0.078527 | 0.0 | 1.25 Other | | 0.01159 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339914 ave 339914 max 339914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339914 Ave neighs/atom = 169.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7113.4642 -7113.4642 -7198.6782 -7198.6782 329.78693 329.78693 24572.592 24572.592 -1097.0879 -1097.0879 4000 -7107.8965 -7107.8965 -7193.0196 -7193.0196 329.43519 329.43519 24579.957 24579.957 -756.97929 -756.97929 Loop time of 7.79788 on 1 procs for 1000 steps with 2000 atoms Performance: 11.080 ns/day, 2.166 hours/ns, 128.240 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6349 | 7.6349 | 7.6349 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031582 | 0.031582 | 0.031582 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1196 | 0.1196 | 0.1196 | 0.0 | 1.53 Other | | 0.01173 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339940 ave 339940 max 339940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339940 Ave neighs/atom = 169.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7107.8965 -7107.8965 -7193.0196 -7193.0196 329.43519 329.43519 24579.957 24579.957 -756.97929 -756.97929 5000 -7112.9315 -7112.9315 -7199.8815 -7199.8815 336.50546 336.50546 24560.584 24560.584 -323.41473 -323.41473 Loop time of 9.33314 on 1 procs for 1000 steps with 2000 atoms Performance: 9.257 ns/day, 2.593 hours/ns, 107.145 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0665 | 9.0665 | 9.0665 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071995 | 0.071995 | 0.071995 | 0.0 | 0.77 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18286 | 0.18286 | 0.18286 | 0.0 | 1.96 Other | | 0.01173 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339966 ave 339966 max 339966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339966 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 328.114731041416, Press = -895.524414766443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7112.9315 -7112.9315 -7199.8815 -7199.8815 336.50546 336.50546 24560.584 24560.584 -323.41473 -323.41473 6000 -7109.063 -7109.063 -7198.0499 -7198.0499 344.38866 344.38866 24525.598 24525.598 2777.632 2777.632 Loop time of 8.63622 on 1 procs for 1000 steps with 2000 atoms Performance: 10.004 ns/day, 2.399 hours/ns, 115.791 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4085 | 8.4085 | 8.4085 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071739 | 0.071739 | 0.071739 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14348 | 0.14348 | 0.14348 | 0.0 | 1.66 Other | | 0.01251 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339926 ave 339926 max 339926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339926 Ave neighs/atom = 169.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.016765803917, Press = -94.3838117072278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7109.063 -7109.063 -7198.0499 -7198.0499 344.38866 344.38866 24525.598 24525.598 2777.632 2777.632 7000 -7117.7748 -7117.7748 -7200.6034 -7200.6034 320.55546 320.55546 24505.803 24505.803 3549.4712 3549.4712 Loop time of 7.59703 on 1 procs for 1000 steps with 2000 atoms Performance: 11.373 ns/day, 2.110 hours/ns, 131.630 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3707 | 7.3707 | 7.3707 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051818 | 0.051818 | 0.051818 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1427 | 0.1427 | 0.1427 | 0.0 | 1.88 Other | | 0.03179 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340128 ave 340128 max 340128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340128 Ave neighs/atom = 170.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.748177524986, Press = 1.83195495063705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7117.7748 -7117.7748 -7200.6034 -7200.6034 320.55546 320.55546 24505.803 24505.803 3549.4712 3549.4712 8000 -7109.789 -7109.789 -7196.2382 -7196.2382 334.56726 334.56726 24555.816 24555.816 642.69514 642.69514 Loop time of 9.14607 on 1 procs for 1000 steps with 2000 atoms Performance: 9.447 ns/day, 2.541 hours/ns, 109.337 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8995 | 8.8995 | 8.8995 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091936 | 0.091936 | 0.091936 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14297 | 0.14297 | 0.14297 | 0.0 | 1.56 Other | | 0.01164 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340422 ave 340422 max 340422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340422 Ave neighs/atom = 170.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.341077832537, Press = 7.96564436912908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7109.789 -7109.789 -7196.2382 -7196.2382 334.56726 334.56726 24555.816 24555.816 642.69514 642.69514 9000 -7111.3634 -7111.3634 -7197.9477 -7197.9477 335.0902 335.0902 24568.832 24568.832 -695.70608 -695.70608 Loop time of 8.48368 on 1 procs for 1000 steps with 2000 atoms Performance: 10.184 ns/day, 2.357 hours/ns, 117.873 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.263 | 8.263 | 8.263 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031906 | 0.031906 | 0.031906 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17696 | 0.17696 | 0.17696 | 0.0 | 2.09 Other | | 0.01176 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339890 ave 339890 max 339890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339890 Ave neighs/atom = 169.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.524658351929, Press = -3.98925353896532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7111.3634 -7111.3634 -7197.9477 -7197.9477 335.0902 335.0902 24568.832 24568.832 -695.70608 -695.70608 10000 -7110.5221 -7110.5221 -7197.1197 -7197.1197 335.14152 335.14152 24567.837 24567.837 -516.51245 -516.51245 Loop time of 8.77389 on 1 procs for 1000 steps with 2000 atoms Performance: 9.847 ns/day, 2.437 hours/ns, 113.975 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5274 | 8.5274 | 8.5274 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071873 | 0.071873 | 0.071873 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12295 | 0.12295 | 0.12295 | 0.0 | 1.40 Other | | 0.05165 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339876 ave 339876 max 339876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339876 Ave neighs/atom = 169.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.015751331486, Press = -7.89981933107574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7110.5221 -7110.5221 -7197.1197 -7197.1197 335.14152 335.14152 24567.837 24567.837 -516.51245 -516.51245 11000 -7104.9374 -7104.9374 -7194.2847 -7194.2847 345.78326 345.78326 24566.87 24566.87 225.51636 225.51636 Loop time of 7.31004 on 1 procs for 1000 steps with 2000 atoms Performance: 11.819 ns/day, 2.031 hours/ns, 136.798 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1599 | 7.1599 | 7.1599 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035857 | 0.035857 | 0.035857 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10271 | 0.10271 | 0.10271 | 0.0 | 1.41 Other | | 0.01159 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339780 ave 339780 max 339780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339780 Ave neighs/atom = 169.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.49428453143, Press = -6.57253479913108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7104.9374 -7104.9374 -7194.2847 -7194.2847 345.78326 345.78326 24566.87 24566.87 225.51636 225.51636 12000 -7113.2128 -7113.2128 -7197.6229 -7197.6229 326.67576 326.67576 24553.949 24553.949 404.59366 404.59366 Loop time of 7.26834 on 1 procs for 1000 steps with 2000 atoms Performance: 11.887 ns/day, 2.019 hours/ns, 137.583 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0612 | 7.0612 | 7.0612 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05196 | 0.05196 | 0.05196 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10344 | 0.10344 | 0.10344 | 0.0 | 1.42 Other | | 0.05174 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340170 ave 340170 max 340170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340170 Ave neighs/atom = 170.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.809790716949, Press = -3.45538078652143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7113.2128 -7113.2128 -7197.6229 -7197.6229 326.67576 326.67576 24553.949 24553.949 404.59366 404.59366 13000 -7111.0535 -7111.0535 -7197.023 -7197.023 332.71088 332.71088 24554.64 24554.64 615.20862 615.20862 Loop time of 6.449 on 1 procs for 1000 steps with 2000 atoms Performance: 13.397 ns/day, 1.791 hours/ns, 155.063 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2836 | 6.2836 | 6.2836 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051593 | 0.051593 | 0.051593 | 0.0 | 0.80 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.082147 | 0.082147 | 0.082147 | 0.0 | 1.27 Other | | 0.03167 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339910 ave 339910 max 339910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339910 Ave neighs/atom = 169.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793998044558, Press = 0.405410429666244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7111.0535 -7111.0535 -7197.023 -7197.023 332.71088 332.71088 24554.64 24554.64 615.20862 615.20862 14000 -7115.7936 -7115.7936 -7200.5607 -7200.5607 328.05722 328.05722 24582.93 24582.93 -2251.7953 -2251.7953 Loop time of 8.76015 on 1 procs for 1000 steps with 2000 atoms Performance: 9.863 ns/day, 2.433 hours/ns, 114.153 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5146 | 8.5146 | 8.5146 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051775 | 0.051775 | 0.051775 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16224 | 0.16224 | 0.16224 | 0.0 | 1.85 Other | | 0.03152 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 169.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763397112599, Press = 0.423221205992072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7115.7936 -7115.7936 -7200.5607 -7200.5607 328.05722 328.05722 24582.93 24582.93 -2251.7953 -2251.7953 15000 -7109.6305 -7109.6305 -7195.6968 -7195.6968 333.08544 333.08544 24610.287 24610.287 -3467.2014 -3467.2014 Loop time of 7.81343 on 1 procs for 1000 steps with 2000 atoms Performance: 11.058 ns/day, 2.170 hours/ns, 127.985 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5886 | 7.5886 | 7.5886 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051599 | 0.051599 | 0.051599 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 1.56 Other | | 0.05153 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339674 ave 339674 max 339674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339674 Ave neighs/atom = 169.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.527149374942, Press = -6.07643391864669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7109.6305 -7109.6305 -7195.6968 -7195.6968 333.08544 333.08544 24610.287 24610.287 -3467.2014 -3467.2014 16000 -7111.3025 -7111.3025 -7196.4507 -7196.4507 329.53261 329.53261 24577.939 24577.939 -1199.444 -1199.444 Loop time of 7.41627 on 1 procs for 1000 steps with 2000 atoms Performance: 11.650 ns/day, 2.060 hours/ns, 134.839 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2275 | 7.2275 | 7.2275 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051977 | 0.051977 | 0.051977 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12513 | 0.12513 | 0.12513 | 0.0 | 1.69 Other | | 0.01163 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339784 ave 339784 max 339784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339784 Ave neighs/atom = 169.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.419800441142, Press = -10.9454679244562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7111.3025 -7111.3025 -7196.4507 -7196.4507 329.53261 329.53261 24577.939 24577.939 -1199.444 -1199.444 17000 -7108.5429 -7108.5429 -7195.1446 -7195.1446 335.1576 335.1576 24559.522 24559.522 436.30126 436.30126 Loop time of 7.25149 on 1 procs for 1000 steps with 2000 atoms Performance: 11.915 ns/day, 2.014 hours/ns, 137.903 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.024 | 7.024 | 7.024 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052847 | 0.052847 | 0.052847 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16295 | 0.16295 | 0.16295 | 0.0 | 2.25 Other | | 0.01164 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339810 ave 339810 max 339810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339810 Ave neighs/atom = 169.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.384816907832, Press = -5.42633692491251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7108.5429 -7108.5429 -7195.1446 -7195.1446 335.1576 335.1576 24559.522 24559.522 436.30126 436.30126 18000 -7114.5533 -7114.5533 -7200.0103 -7200.0103 330.72749 330.72749 24551.468 24551.468 306.37383 306.37383 Loop time of 7.3557 on 1 procs for 1000 steps with 2000 atoms Performance: 11.746 ns/day, 2.043 hours/ns, 135.949 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1494 | 7.1494 | 7.1494 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071639 | 0.071639 | 0.071639 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12302 | 0.12302 | 0.12302 | 0.0 | 1.67 Other | | 0.01163 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340044 ave 340044 max 340044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340044 Ave neighs/atom = 170.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.389976765581, Press = -2.60550479509871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7114.5533 -7114.5533 -7200.0103 -7200.0103 330.72749 330.72749 24551.468 24551.468 306.37383 306.37383 19000 -7109.8143 -7109.8143 -7197.0762 -7197.0762 337.7125 337.7125 24564.611 24564.611 -156.47358 -156.47358 Loop time of 7.74335 on 1 procs for 1000 steps with 2000 atoms Performance: 11.158 ns/day, 2.151 hours/ns, 129.143 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5167 | 7.5167 | 7.5167 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07182 | 0.07182 | 0.07182 | 0.0 | 0.93 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1431 | 0.1431 | 0.1431 | 0.0 | 1.85 Other | | 0.01171 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339996 ave 339996 max 339996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339996 Ave neighs/atom = 169.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.257026405192, Press = -2.73278016371758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7109.8143 -7109.8143 -7197.0762 -7197.0762 337.7125 337.7125 24564.611 24564.611 -156.47358 -156.47358 20000 -7115.6726 -7115.6726 -7200.0663 -7200.0663 326.61243 326.61243 24560.523 24560.523 -478.04564 -478.04564 Loop time of 7.08883 on 1 procs for 1000 steps with 2000 atoms Performance: 12.188 ns/day, 1.969 hours/ns, 141.067 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8822 | 6.8822 | 6.8822 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051953 | 0.051953 | 0.051953 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14295 | 0.14295 | 0.14295 | 0.0 | 2.02 Other | | 0.01175 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339982 ave 339982 max 339982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339982 Ave neighs/atom = 169.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.189778190089, Press = -2.71382285887367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7115.6726 -7115.6726 -7200.0663 -7200.0663 326.61243 326.61243 24560.523 24560.523 -478.04564 -478.04564 21000 -7111.5473 -7111.5473 -7197.8172 -7197.8172 333.87328 333.87328 24570.569 24570.569 -817.59204 -817.59204 Loop time of 7.61127 on 1 procs for 1000 steps with 2000 atoms Performance: 11.352 ns/day, 2.114 hours/ns, 131.384 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3433 | 7.3433 | 7.3433 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031589 | 0.031589 | 0.031589 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14452 | 0.14452 | 0.14452 | 0.0 | 1.90 Other | | 0.09186 | | | 1.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339882 ave 339882 max 339882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339882 Ave neighs/atom = 169.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.289986231691, Press = -3.86838275006453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7111.5473 -7111.5473 -7197.8172 -7197.8172 333.87328 333.87328 24570.569 24570.569 -817.59204 -817.59204 22000 -7111.641 -7111.641 -7196.7677 -7196.7677 329.44921 329.44921 24558.204 24558.204 222.013 222.013 Loop time of 6.88088 on 1 procs for 1000 steps with 2000 atoms Performance: 12.557 ns/day, 1.911 hours/ns, 145.330 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7156 | 6.7156 | 6.7156 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031615 | 0.031615 | 0.031615 | 0.0 | 0.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.10201 | 0.10201 | 0.10201 | 0.0 | 1.48 Other | | 0.03158 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339820 ave 339820 max 339820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339820 Ave neighs/atom = 169.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.422429752067, Press = -5.38153806286027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7111.641 -7111.641 -7196.7677 -7196.7677 329.44921 329.44921 24558.204 24558.204 222.013 222.013 23000 -7110.1241 -7110.1241 -7197.0137 -7197.0137 336.27188 336.27188 24532.811 24532.811 2278.7479 2278.7479 Loop time of 6.79746 on 1 procs for 1000 steps with 2000 atoms Performance: 12.711 ns/day, 1.888 hours/ns, 147.114 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6326 | 6.6326 | 6.6326 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12189 | 0.12189 | 0.12189 | 0.0 | 1.79 Other | | 0.01144 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340032 ave 340032 max 340032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340032 Ave neighs/atom = 170.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.438855092323, Press = -5.27598716515329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7110.1241 -7110.1241 -7197.0137 -7197.0137 336.27188 336.27188 24532.811 24532.811 2278.7479 2278.7479 24000 -7113.1362 -7113.1362 -7196.7192 -7196.7192 323.47468 323.47468 24512.789 24512.789 3703.3543 3703.3543 Loop time of 8.48318 on 1 procs for 1000 steps with 2000 atoms Performance: 10.185 ns/day, 2.356 hours/ns, 117.880 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1973 | 8.1973 | 8.1973 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071748 | 0.071748 | 0.071748 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20257 | 0.20257 | 0.20257 | 0.0 | 2.39 Other | | 0.01153 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340184 ave 340184 max 340184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340184 Ave neighs/atom = 170.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.329121825541, Press = -0.107323546789007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7113.1362 -7113.1362 -7196.7192 -7196.7192 323.47468 323.47468 24512.789 24512.789 3703.3543 3703.3543 25000 -7111.7215 -7111.7215 -7198.2739 -7198.2739 334.96682 334.96682 24549.415 24549.415 805.20197 805.20197 Loop time of 7.32171 on 1 procs for 1000 steps with 2000 atoms Performance: 11.801 ns/day, 2.034 hours/ns, 136.580 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1146 | 7.1146 | 7.1146 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032093 | 0.032093 | 0.032093 | 0.0 | 0.44 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.16313 | 0.16313 | 0.16313 | 0.0 | 2.23 Other | | 0.01182 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340262 ave 340262 max 340262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340262 Ave neighs/atom = 170.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.344734531945, Press = 1.00381113764396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7111.7215 -7111.7215 -7198.2739 -7198.2739 334.96682 334.96682 24549.415 24549.415 805.20197 805.20197 26000 -7108.5773 -7108.5773 -7194.35 -7194.35 331.94915 331.94915 24574.236 24574.236 -526.90139 -526.90139 Loop time of 8.73962 on 1 procs for 1000 steps with 2000 atoms Performance: 9.886 ns/day, 2.428 hours/ns, 114.421 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5529 | 8.5529 | 8.5529 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031963 | 0.031963 | 0.031963 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 1.41 Other | | 0.03166 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340206 ave 340206 max 340206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340206 Ave neighs/atom = 170.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.353814450178, Press = -0.845050206313207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7108.5773 -7108.5773 -7194.35 -7194.35 331.94915 331.94915 24574.236 24574.236 -526.90139 -526.90139 27000 -7110.2823 -7110.2823 -7196.7298 -7196.7298 334.56082 334.56082 24567.392 24567.392 -395.05124 -395.05124 Loop time of 6.33876 on 1 procs for 1000 steps with 2000 atoms Performance: 13.630 ns/day, 1.761 hours/ns, 157.760 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1904 | 6.1904 | 6.1904 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034159 | 0.034159 | 0.034159 | 0.0 | 0.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10247 | 0.10247 | 0.10247 | 0.0 | 1.62 Other | | 0.01169 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339976 ave 339976 max 339976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339976 Ave neighs/atom = 169.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.457371868172, Press = -2.95357862046061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7110.2823 -7110.2823 -7196.7298 -7196.7298 334.56082 334.56082 24567.392 24567.392 -395.05124 -395.05124 28000 -7112.4924 -7112.4924 -7198.4304 -7198.4304 332.58903 332.58903 24556.674 24556.674 112.14453 112.14453 Loop time of 6.50531 on 1 procs for 1000 steps with 2000 atoms Performance: 13.281 ns/day, 1.807 hours/ns, 153.721 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2569 | 6.2569 | 6.2569 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084845 | 0.084845 | 0.084845 | 0.0 | 1.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15176 | 0.15176 | 0.15176 | 0.0 | 2.33 Other | | 0.01179 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339834 ave 339834 max 339834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339834 Ave neighs/atom = 169.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.600634053037, Press = -3.63041712504575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7112.4924 -7112.4924 -7198.4304 -7198.4304 332.58903 332.58903 24556.674 24556.674 112.14453 112.14453 29000 -7113.88 -7113.88 -7197.8887 -7197.8887 325.12212 325.12212 24526.866 24526.866 2478.492 2478.492 Loop time of 6.6367 on 1 procs for 1000 steps with 2000 atoms Performance: 13.019 ns/day, 1.844 hours/ns, 150.677 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4302 | 6.4302 | 6.4302 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052123 | 0.052123 | 0.052123 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14268 | 0.14268 | 0.14268 | 0.0 | 2.15 Other | | 0.01167 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339980 ave 339980 max 339980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339980 Ave neighs/atom = 169.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.61055372055, Press = -3.57007753172471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7113.88 -7113.88 -7197.8887 -7197.8887 325.12212 325.12212 24526.866 24526.866 2478.492 2478.492 30000 -7112.3449 -7112.3449 -7196.2138 -7196.2138 324.58137 324.58137 24515.191 24515.191 3674.9315 3674.9315 Loop time of 7.23655 on 1 procs for 1000 steps with 2000 atoms Performance: 11.939 ns/day, 2.010 hours/ns, 138.187 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0241 | 7.0241 | 7.0241 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051966 | 0.051966 | 0.051966 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 2.05 Other | | 0.01201 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340152 ave 340152 max 340152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340152 Ave neighs/atom = 170.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.675972557495, Press = -0.534715350672427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7112.3449 -7112.3449 -7196.2138 -7196.2138 324.58137 324.58137 24515.191 24515.191 3674.9315 3674.9315 31000 -7111.398 -7111.398 -7195.0261 -7195.0261 323.64912 323.64912 24546.219 24546.219 1500.0991 1500.0991 Loop time of 7.16525 on 1 procs for 1000 steps with 2000 atoms Performance: 12.058 ns/day, 1.990 hours/ns, 139.562 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9784 | 6.9784 | 6.9784 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052241 | 0.052241 | 0.052241 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 1.71 Other | | 0.01202 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340194 ave 340194 max 340194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340194 Ave neighs/atom = 170.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.7464808511, Press = 0.960762855450885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7111.398 -7111.398 -7195.0261 -7195.0261 323.64912 323.64912 24546.219 24546.219 1500.0991 1500.0991 32000 -7112.0445 -7112.0445 -7196.2461 -7196.2461 325.86896 325.86896 24569.82 24569.82 -549.21944 -549.21944 Loop time of 6.17283 on 1 procs for 1000 steps with 2000 atoms Performance: 13.997 ns/day, 1.715 hours/ns, 162.000 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.997 | 5.997 | 5.997 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03148 | 0.03148 | 0.03148 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13243 | 0.13243 | 0.13243 | 0.0 | 2.15 Other | | 0.01195 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339992 ave 339992 max 339992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339992 Ave neighs/atom = 169.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.665307780014, Press = -0.688962909626687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7112.0445 -7112.0445 -7196.2461 -7196.2461 325.86896 325.86896 24569.82 24569.82 -549.21944 -549.21944 33000 -7112.8493 -7112.8493 -7196.2861 -7196.2861 322.90875 322.90875 24577.234 24577.234 -1122.7297 -1122.7297 Loop time of 6.93158 on 1 procs for 1000 steps with 2000 atoms Performance: 12.465 ns/day, 1.925 hours/ns, 144.267 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7855 | 6.7855 | 6.7855 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031779 | 0.031779 | 0.031779 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10269 | 0.10269 | 0.10269 | 0.0 | 1.48 Other | | 0.01164 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339676 ave 339676 max 339676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339676 Ave neighs/atom = 169.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.645407826396, Press = -1.44739946537311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7112.8493 -7112.8493 -7196.2861 -7196.2861 322.90875 322.90875 24577.234 24577.234 -1122.7297 -1122.7297 34000 -7108.3994 -7108.3994 -7196.5056 -7196.5056 340.98005 340.98005 24574.049 24574.049 -705.50038 -705.50038 Loop time of 6.23052 on 1 procs for 1000 steps with 2000 atoms Performance: 13.867 ns/day, 1.731 hours/ns, 160.500 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1029 | 6.1029 | 6.1029 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031758 | 0.031758 | 0.031758 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.083193 | 0.083193 | 0.083193 | 0.0 | 1.34 Other | | 0.01265 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339740 ave 339740 max 339740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339740 Ave neighs/atom = 169.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740890442796, Press = -2.34780541522186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7108.3994 -7108.3994 -7196.5056 -7196.5056 340.98005 340.98005 24574.049 24574.049 -705.50038 -705.50038 35000 -7112.4016 -7112.4016 -7197.8514 -7197.8514 330.69952 330.69952 24555.987 24555.987 327.34977 327.34977 Loop time of 7.46393 on 1 procs for 1000 steps with 2000 atoms Performance: 11.576 ns/day, 2.073 hours/ns, 133.978 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2913 | 7.2913 | 7.2913 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031946 | 0.031946 | 0.031946 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10258 | 0.10258 | 0.10258 | 0.0 | 1.37 Other | | 0.03805 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340066 ave 340066 max 340066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340066 Ave neighs/atom = 170.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.737904572405, Press = -1.6434121216751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7112.4016 -7112.4016 -7197.8514 -7197.8514 330.69952 330.69952 24555.987 24555.987 327.34977 327.34977 36000 -7108.8722 -7108.8722 -7193.1128 -7193.1128 326.01991 326.01991 24564.117 24564.117 439.05556 439.05556 Loop time of 7.91372 on 1 procs for 1000 steps with 2000 atoms Performance: 10.918 ns/day, 2.198 hours/ns, 126.363 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7281 | 7.7281 | 7.7281 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07157 | 0.07157 | 0.07157 | 0.0 | 0.90 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.082193 | 0.082193 | 0.082193 | 0.0 | 1.04 Other | | 0.03183 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340012 ave 340012 max 340012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340012 Ave neighs/atom = 170.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763948597393, Press = -1.58783927091712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7108.8722 -7108.8722 -7193.1128 -7193.1128 326.01991 326.01991 24564.117 24564.117 439.05556 439.05556 37000 -7110.9143 -7110.9143 -7196.0437 -7196.0437 329.45952 329.45952 24575.543 24575.543 -917.71956 -917.71956 Loop time of 7.67952 on 1 procs for 1000 steps with 2000 atoms Performance: 11.251 ns/day, 2.133 hours/ns, 130.216 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5122 | 7.5122 | 7.5122 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032153 | 0.032153 | 0.032153 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10335 | 0.10335 | 0.10335 | 0.0 | 1.35 Other | | 0.03181 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339980 ave 339980 max 339980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339980 Ave neighs/atom = 169.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.760557134181, Press = -0.480624853293976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7110.9143 -7110.9143 -7196.0437 -7196.0437 329.45952 329.45952 24575.543 24575.543 -917.71956 -917.71956 38000 -7108.9195 -7108.9195 -7196.8412 -7196.8412 340.26578 340.26578 24600.949 24600.949 -2802.1757 -2802.1757 Loop time of 7.31801 on 1 procs for 1000 steps with 2000 atoms Performance: 11.806 ns/day, 2.033 hours/ns, 136.649 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1108 | 7.1108 | 7.1108 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032039 | 0.032039 | 0.032039 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14338 | 0.14338 | 0.14338 | 0.0 | 1.96 Other | | 0.03177 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339724 ave 339724 max 339724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339724 Ave neighs/atom = 169.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874900427639, Press = -2.23090101845148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7108.9195 -7108.9195 -7196.8412 -7196.8412 340.26578 340.26578 24600.949 24600.949 -2802.1757 -2802.1757 39000 -7108.5029 -7108.5029 -7195.6986 -7195.6986 337.45623 337.45623 24581.662 24581.662 -1223.8895 -1223.8895 Loop time of 7.70548 on 1 procs for 1000 steps with 2000 atoms Performance: 11.213 ns/day, 2.140 hours/ns, 129.778 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5183 | 7.5183 | 7.5183 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032276 | 0.032276 | 0.032276 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12325 | 0.12325 | 0.12325 | 0.0 | 1.60 Other | | 0.03162 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339756 ave 339756 max 339756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339756 Ave neighs/atom = 169.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911938854929, Press = -4.12639986129773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7108.5029 -7108.5029 -7195.6986 -7195.6986 337.45623 337.45623 24581.662 24581.662 -1223.8895 -1223.8895 40000 -7109.1065 -7109.1065 -7195.5201 -7195.5201 334.42957 334.42957 24548.262 24548.262 1307.8329 1307.8329 Loop time of 7.09942 on 1 procs for 1000 steps with 2000 atoms Performance: 12.170 ns/day, 1.972 hours/ns, 140.857 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9333 | 6.9333 | 6.9333 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05163 | 0.05163 | 0.05163 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10282 | 0.10282 | 0.10282 | 0.0 | 1.45 Other | | 0.01168 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339936 ave 339936 max 339936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339936 Ave neighs/atom = 169.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.024304013891, Press = -3.45756151091145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7109.1065 -7109.1065 -7195.5201 -7195.5201 334.42957 334.42957 24548.262 24548.262 1307.8329 1307.8329 41000 -7108.3688 -7108.3688 -7196.2282 -7196.2282 340.02507 340.02507 24545.978 24545.978 1400.4919 1400.4919 Loop time of 6.88641 on 1 procs for 1000 steps with 2000 atoms Performance: 12.546 ns/day, 1.913 hours/ns, 145.213 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7366 | 6.7366 | 6.7366 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031961 | 0.031961 | 0.031961 | 0.0 | 0.46 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10561 | 0.10561 | 0.10561 | 0.0 | 1.53 Other | | 0.01217 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340152 ave 340152 max 340152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340152 Ave neighs/atom = 170.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.024014907136, Press = -1.72787008581712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7108.3688 -7108.3688 -7196.2282 -7196.2282 340.02507 340.02507 24545.978 24545.978 1400.4919 1400.4919 42000 -7112.9286 -7112.9286 -7198.4508 -7198.4508 330.97989 330.97989 24550.11 24550.11 728.88787 728.88787 Loop time of 8.50369 on 1 procs for 1000 steps with 2000 atoms Performance: 10.160 ns/day, 2.362 hours/ns, 117.596 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2964 | 8.2964 | 8.2964 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07199 | 0.07199 | 0.07199 | 0.0 | 0.85 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 1.45 Other | | 0.012 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340190 ave 340190 max 340190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340190 Ave neighs/atom = 170.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.988155482688, Press = -1.30497078686174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7112.9286 -7112.9286 -7198.4508 -7198.4508 330.97989 330.97989 24550.11 24550.11 728.88787 728.88787 43000 -7108.9018 -7108.9018 -7196.7981 -7196.7981 340.16772 340.16772 24566.119 24566.119 -198.18971 -198.18971 Loop time of 6.21311 on 1 procs for 1000 steps with 2000 atoms Performance: 13.906 ns/day, 1.726 hours/ns, 160.950 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0468 | 6.0468 | 6.0468 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051734 | 0.051734 | 0.051734 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10284 | 0.10284 | 0.10284 | 0.0 | 1.66 Other | | 0.01167 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340134 ave 340134 max 340134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340134 Ave neighs/atom = 170.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920745575422, Press = -1.46546509824308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7108.9018 -7108.9018 -7196.7981 -7196.7981 340.16772 340.16772 24566.119 24566.119 -198.18971 -198.18971 44000 -7110.5571 -7110.5571 -7197.5544 -7197.5544 336.68847 336.68847 24568.06 24568.06 -454.94523 -454.94523 Loop time of 7.42041 on 1 procs for 1000 steps with 2000 atoms Performance: 11.644 ns/day, 2.061 hours/ns, 134.763 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2749 | 7.2749 | 7.2749 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031742 | 0.031742 | 0.031742 | 0.0 | 0.43 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.10224 | 0.10224 | 0.10224 | 0.0 | 1.38 Other | | 0.01146 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340166 ave 340166 max 340166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340166 Ave neighs/atom = 170.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860889272795, Press = -1.77301901834145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7110.5571 -7110.5571 -7197.5544 -7197.5544 336.68847 336.68847 24568.06 24568.06 -454.94523 -454.94523 45000 -7113.1395 -7113.1395 -7196.666 -7196.666 323.2562 323.2562 24564.14 24564.14 -203.5009 -203.5009 Loop time of 6.83342 on 1 procs for 1000 steps with 2000 atoms Performance: 12.644 ns/day, 1.898 hours/ns, 146.340 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6767 | 6.6767 | 6.6767 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031758 | 0.031758 | 0.031758 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11294 | 0.11294 | 0.11294 | 0.0 | 1.65 Other | | 0.01196 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339902 ave 339902 max 339902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339902 Ave neighs/atom = 169.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831237613799, Press = -1.62108110448777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7113.1395 -7113.1395 -7196.666 -7196.666 323.2562 323.2562 24564.14 24564.14 -203.5009 -203.5009 46000 -7111.8302 -7111.8302 -7197.9478 -7197.9478 333.28386 333.28386 24559.247 24559.247 63.808243 63.808243 Loop time of 5.54395 on 1 procs for 1000 steps with 2000 atoms Performance: 15.585 ns/day, 1.540 hours/ns, 180.377 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3988 | 5.3988 | 5.3988 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051471 | 0.051471 | 0.051471 | 0.0 | 0.93 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.082123 | 0.082123 | 0.082123 | 0.0 | 1.48 Other | | 0.01154 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340088 ave 340088 max 340088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340088 Ave neighs/atom = 170.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884215552094, Press = -2.20519119308308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7111.8302 -7111.8302 -7197.9478 -7197.9478 333.28386 333.28386 24559.247 24559.247 63.808243 63.808243 47000 -7107.7004 -7107.7004 -7193.8765 -7193.8765 333.51042 333.51042 24557.284 24557.284 853.69504 853.69504 Loop time of 5.28254 on 1 procs for 1000 steps with 2000 atoms Performance: 16.356 ns/day, 1.467 hours/ns, 189.303 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1348 | 5.1348 | 5.1348 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052527 | 0.052527 | 0.052527 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083075 | 0.083075 | 0.083075 | 0.0 | 1.57 Other | | 0.01211 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339824 ave 339824 max 339824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339824 Ave neighs/atom = 169.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924852590215, Press = -1.82111177372198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7107.7004 -7107.7004 -7193.8765 -7193.8765 333.51042 333.51042 24557.284 24557.284 853.69504 853.69504 48000 -7110.4189 -7110.4189 -7197.686 -7197.686 337.73291 337.73291 24537.918 24537.918 1816.9845 1816.9845 Loop time of 5.97129 on 1 procs for 1000 steps with 2000 atoms Performance: 14.469 ns/day, 1.659 hours/ns, 167.468 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8341 | 5.8341 | 5.8341 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031785 | 0.031785 | 0.031785 | 0.0 | 0.53 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.093479 | 0.093479 | 0.093479 | 0.0 | 1.57 Other | | 0.01183 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340116 ave 340116 max 340116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340116 Ave neighs/atom = 170.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.006334792798, Press = -1.62623101890264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7110.4189 -7110.4189 -7197.686 -7197.686 337.73291 337.73291 24537.918 24537.918 1816.9845 1816.9845 49000 -7108.5201 -7108.5201 -7192.0283 -7192.0283 323.1853 323.1853 24539.547 24539.547 2443.7789 2443.7789 Loop time of 5.89703 on 1 procs for 1000 steps with 2000 atoms Performance: 14.651 ns/day, 1.638 hours/ns, 169.577 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7312 | 5.7312 | 5.7312 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031682 | 0.031682 | 0.031682 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10247 | 0.10247 | 0.10247 | 0.0 | 1.74 Other | | 0.03167 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340196 ave 340196 max 340196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340196 Ave neighs/atom = 170.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 24562.6652949266 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0