# 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 ${latticeconst_converted} lattice bcc 2.89753962308168 Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000617027 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_004 pair_coeff * * Cr #=== END kim_interactions ==================================== 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 17.0755 on 1 procs for 1000 steps with 2000 atoms Performance: 5.060 ns/day, 4.743 hours/ns, 58.563 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.649 | 16.649 | 16.649 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094087 | 0.094087 | 0.094087 | 0.0 | 0.55 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.28635 | 0.28635 | 0.28635 | 0.0 | 1.68 Other | | 0.04622 | | | 0.27 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7111.3028 -7111.3028 -7197.9439 -7197.9439 335.31 335.31 24543.087 24543.087 1263.8494 1263.8494 2000 -7108.6002 -7108.6002 -7196.1732 -7196.1732 338.91656 338.91656 24589.93 24589.93 -1903.6005 -1903.6005 Loop time of 14.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 5.951 ns/day, 4.033 hours/ns, 68.880 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.099 | 14.099 | 14.099 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10994 | 0.10994 | 0.10994 | 0.0 | 0.76 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.29304 | 0.29304 | 0.29304 | 0.0 | 2.02 Other | | 0.01571 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340272 ave 340272 max 340272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340272 Ave neighs/atom = 170.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7108.6002 -7108.6002 -7196.1732 -7196.1732 338.91656 338.91656 24589.93 24589.93 -1903.6005 -1903.6005 3000 -7113.4642 -7113.4642 -7198.6782 -7198.6782 329.78693 329.78693 24572.592 24572.592 -1097.0879 -1097.0879 Loop time of 13.4976 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.087 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.213 | 13.213 | 13.213 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072546 | 0.072546 | 0.072546 | 0.0 | 0.54 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.18392 | 0.18392 | 0.18392 | 0.0 | 1.36 Other | | 0.02855 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339914 ave 339914 max 339914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339914 Ave neighs/atom = 169.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7113.4642 -7113.4642 -7198.6782 -7198.6782 329.78693 329.78693 24572.592 24572.592 -1097.0879 -1097.0879 4000 -7107.8965 -7107.8965 -7193.0196 -7193.0196 329.43519 329.43519 24579.957 24579.957 -756.97929 -756.97929 Loop time of 11.2221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.699 ns/day, 3.117 hours/ns, 89.110 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086434 | 0.086434 | 0.086434 | 0.0 | 0.77 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15202 | 0.15202 | 0.15202 | 0.0 | 1.35 Other | | 0.01503 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339940 ave 339940 max 339940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339940 Ave neighs/atom = 169.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7107.8965 -7107.8965 -7193.0196 -7193.0196 329.43519 329.43519 24579.957 24579.957 -756.97929 -756.97929 5000 -7112.9315 -7112.9315 -7199.8815 -7199.8815 336.50546 336.50546 24560.584 24560.584 -323.41473 -323.41473 Loop time of 13.6479 on 1 procs for 1000 steps with 2000 atoms Performance: 6.331 ns/day, 3.791 hours/ns, 73.271 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0464 | 0.0464 | 0.0464 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23633 | 0.23633 | 0.23633 | 0.0 | 1.73 Other | | 0.04166 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339966 ave 339966 max 339966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339966 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 328.114731041416, Press = -895.524414766443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7112.9315 -7112.9315 -7199.8815 -7199.8815 336.50546 336.50546 24560.584 24560.584 -323.41473 -323.41473 6000 -7109.063 -7109.063 -7198.0499 -7198.0499 344.38866 344.38866 24525.598 24525.598 2777.632 2777.632 Loop time of 16.1361 on 1 procs for 1000 steps with 2000 atoms Performance: 5.354 ns/day, 4.482 hours/ns, 61.973 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097196 | 0.097196 | 0.097196 | 0.0 | 0.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25674 | 0.25674 | 0.25674 | 0.0 | 1.59 Other | | 0.02515 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339926 ave 339926 max 339926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339926 Ave neighs/atom = 169.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.016765803917, Press = -94.3838117072278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7109.063 -7109.063 -7198.0499 -7198.0499 344.38866 344.38866 24525.598 24525.598 2777.632 2777.632 7000 -7117.7748 -7117.7748 -7200.6034 -7200.6034 320.55546 320.55546 24505.803 24505.803 3549.4712 3549.4712 Loop time of 10.9029 on 1 procs for 1000 steps with 2000 atoms Performance: 7.925 ns/day, 3.029 hours/ns, 91.719 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.659 | 10.659 | 10.659 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058318 | 0.058318 | 0.058318 | 0.0 | 0.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1446 | 0.1446 | 0.1446 | 0.0 | 1.33 Other | | 0.04082 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340128 ave 340128 max 340128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340128 Ave neighs/atom = 170.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.748177524986, Press = 1.83195495063705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7117.7748 -7117.7748 -7200.6034 -7200.6034 320.55546 320.55546 24505.803 24505.803 3549.4712 3549.4712 8000 -7109.789 -7109.789 -7196.2382 -7196.2382 334.56726 334.56726 24555.816 24555.816 642.69514 642.69514 Loop time of 10.7727 on 1 procs for 1000 steps with 2000 atoms Performance: 8.020 ns/day, 2.992 hours/ns, 92.827 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07177 | 0.07177 | 0.07177 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14658 | 0.14658 | 0.14658 | 0.0 | 1.36 Other | | 0.01488 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340422 ave 340422 max 340422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340422 Ave neighs/atom = 170.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.341077832537, Press = 7.96564436912908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7109.789 -7109.789 -7196.2382 -7196.2382 334.56726 334.56726 24555.816 24555.816 642.69514 642.69514 9000 -7111.3634 -7111.3634 -7197.9477 -7197.9477 335.0902 335.0902 24568.832 24568.832 -695.70608 -695.70608 Loop time of 14.7577 on 1 procs for 1000 steps with 2000 atoms Performance: 5.855 ns/day, 4.099 hours/ns, 67.761 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.316 | 14.316 | 14.316 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12886 | 0.12886 | 0.12886 | 0.0 | 0.87 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29752 | 0.29752 | 0.29752 | 0.0 | 2.02 Other | | 0.01516 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339890 ave 339890 max 339890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339890 Ave neighs/atom = 169.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.524658351929, Press = -3.98925353896532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7111.3634 -7111.3634 -7197.9477 -7197.9477 335.0902 335.0902 24568.832 24568.832 -695.70608 -695.70608 10000 -7110.5221 -7110.5221 -7197.1197 -7197.1197 335.14152 335.14152 24567.837 24567.837 -516.51245 -516.51245 Loop time of 15.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 5.659 ns/day, 4.241 hours/ns, 65.500 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.827 | 14.827 | 14.827 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.83 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25923 | 0.25923 | 0.25923 | 0.0 | 1.70 Other | | 0.0546 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339876 ave 339876 max 339876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339876 Ave neighs/atom = 169.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.015751331486, Press = -7.89981933107574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7110.5221 -7110.5221 -7197.1197 -7197.1197 335.14152 335.14152 24567.837 24567.837 -516.51245 -516.51245 11000 -7104.9374 -7104.9374 -7194.2847 -7194.2847 345.78326 345.78326 24566.87 24566.87 225.51636 225.51636 Loop time of 14.6067 on 1 procs for 1000 steps with 2000 atoms Performance: 5.915 ns/day, 4.057 hours/ns, 68.462 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.306 | 14.306 | 14.306 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08272 | 0.08272 | 0.08272 | 0.0 | 0.57 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.18714 | 0.18714 | 0.18714 | 0.0 | 1.28 Other | | 0.03067 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339780 ave 339780 max 339780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339780 Ave neighs/atom = 169.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.49428453143, Press = -6.57253479913108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7104.9374 -7104.9374 -7194.2847 -7194.2847 345.78326 345.78326 24566.87 24566.87 225.51636 225.51636 12000 -7113.2128 -7113.2128 -7197.6229 -7197.6229 326.67576 326.67576 24553.949 24553.949 404.59366 404.59366 Loop time of 14.442 on 1 procs for 1000 steps with 2000 atoms Performance: 5.983 ns/day, 4.012 hours/ns, 69.243 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.072 | 14.072 | 14.072 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064479 | 0.064479 | 0.064479 | 0.0 | 0.45 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26217 | 0.26217 | 0.26217 | 0.0 | 1.82 Other | | 0.04371 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340170 ave 340170 max 340170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340170 Ave neighs/atom = 170.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809790716949, Press = -3.45538078652143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7113.2128 -7113.2128 -7197.6229 -7197.6229 326.67576 326.67576 24553.949 24553.949 404.59366 404.59366 13000 -7111.0535 -7111.0535 -7197.023 -7197.023 332.71088 332.71088 24554.64 24554.64 615.20862 615.20862 Loop time of 10.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 8.208 ns/day, 2.924 hours/ns, 95.005 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.251 | 10.251 | 10.251 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071906 | 0.071906 | 0.071906 | 0.0 | 0.68 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1876 | 0.1876 | 0.1876 | 0.0 | 1.78 Other | | 0.01534 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339910 ave 339910 max 339910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339910 Ave neighs/atom = 169.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.793998044558, Press = 0.405410429666244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7111.0535 -7111.0535 -7197.023 -7197.023 332.71088 332.71088 24554.64 24554.64 615.20862 615.20862 14000 -7115.7936 -7115.7936 -7200.5607 -7200.5607 328.05722 328.05722 24582.93 24582.93 -2251.7953 -2251.7953 Loop time of 10.3076 on 1 procs for 1000 steps with 2000 atoms Performance: 8.382 ns/day, 2.863 hours/ns, 97.016 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070714 | 0.070714 | 0.070714 | 0.0 | 0.69 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16366 | 0.16366 | 0.16366 | 0.0 | 1.59 Other | | 0.01497 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 169.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.763397112599, Press = 0.423221205992072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7115.7936 -7115.7936 -7200.5607 -7200.5607 328.05722 328.05722 24582.93 24582.93 -2251.7953 -2251.7953 15000 -7109.6305 -7109.6305 -7195.6968 -7195.6968 333.08544 333.08544 24610.287 24610.287 -3467.2014 -3467.2014 Loop time of 9.75216 on 1 procs for 1000 steps with 2000 atoms Performance: 8.860 ns/day, 2.709 hours/ns, 102.541 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5589 | 9.5589 | 9.5589 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045817 | 0.045817 | 0.045817 | 0.0 | 0.47 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13243 | 0.13243 | 0.13243 | 0.0 | 1.36 Other | | 0.01495 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339674 ave 339674 max 339674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339674 Ave neighs/atom = 169.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.527149374942, Press = -6.07643391864669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7109.6305 -7109.6305 -7195.6968 -7195.6968 333.08544 333.08544 24610.287 24610.287 -3467.2014 -3467.2014 16000 -7111.3025 -7111.3025 -7196.4507 -7196.4507 329.53261 329.53261 24577.939 24577.939 -1199.444 -1199.444 Loop time of 10.4863 on 1 procs for 1000 steps with 2000 atoms Performance: 8.239 ns/day, 2.913 hours/ns, 95.362 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.235 | 10.235 | 10.235 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04503 | 0.04503 | 0.04503 | 0.0 | 0.43 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.19102 | 0.19102 | 0.19102 | 0.0 | 1.82 Other | | 0.01483 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339784 ave 339784 max 339784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339784 Ave neighs/atom = 169.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.419800441142, Press = -10.9454679244562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7111.3025 -7111.3025 -7196.4507 -7196.4507 329.53261 329.53261 24577.939 24577.939 -1199.444 -1199.444 17000 -7108.5429 -7108.5429 -7195.1446 -7195.1446 335.1576 335.1576 24559.522 24559.522 436.30126 436.30126 Loop time of 13.4229 on 1 procs for 1000 steps with 2000 atoms Performance: 6.437 ns/day, 3.729 hours/ns, 74.499 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.1 | 13.1 | 13.1 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076956 | 0.076956 | 0.076956 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23072 | 0.23072 | 0.23072 | 0.0 | 1.72 Other | | 0.01526 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339810 ave 339810 max 339810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339810 Ave neighs/atom = 169.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.384816907832, Press = -5.42633692491251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7108.5429 -7108.5429 -7195.1446 -7195.1446 335.1576 335.1576 24559.522 24559.522 436.30126 436.30126 18000 -7114.5533 -7114.5533 -7200.0103 -7200.0103 330.72749 330.72749 24551.468 24551.468 306.37383 306.37383 Loop time of 9.86878 on 1 procs for 1000 steps with 2000 atoms Performance: 8.755 ns/day, 2.741 hours/ns, 101.330 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6486 | 9.6486 | 9.6486 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045804 | 0.045804 | 0.045804 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14631 | 0.14631 | 0.14631 | 0.0 | 1.48 Other | | 0.02803 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340044 ave 340044 max 340044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340044 Ave neighs/atom = 170.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.389976765581, Press = -2.60550479509871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7114.5533 -7114.5533 -7200.0103 -7200.0103 330.72749 330.72749 24551.468 24551.468 306.37383 306.37383 19000 -7109.8143 -7109.8143 -7197.0762 -7197.0762 337.7125 337.7125 24564.611 24564.611 -156.47358 -156.47358 Loop time of 10.4499 on 1 procs for 1000 steps with 2000 atoms Performance: 8.268 ns/day, 2.903 hours/ns, 95.695 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.182 | 10.182 | 10.182 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070963 | 0.070963 | 0.070963 | 0.0 | 0.68 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18192 | 0.18192 | 0.18192 | 0.0 | 1.74 Other | | 0.01487 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339996 ave 339996 max 339996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339996 Ave neighs/atom = 169.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.257026405192, Press = -2.73278016371758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7109.8143 -7109.8143 -7197.0762 -7197.0762 337.7125 337.7125 24564.611 24564.611 -156.47358 -156.47358 20000 -7115.6726 -7115.6726 -7200.0663 -7200.0663 326.61243 326.61243 24560.523 24560.523 -478.04564 -478.04564 Loop time of 11.0158 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.779 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076535 | 0.076535 | 0.076535 | 0.0 | 0.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 1.47 Other | | 0.01513 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339982 ave 339982 max 339982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339982 Ave neighs/atom = 169.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.189778190089, Press = -2.71382285887367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7115.6726 -7115.6726 -7200.0663 -7200.0663 326.61243 326.61243 24560.523 24560.523 -478.04564 -478.04564 21000 -7111.5473 -7111.5473 -7197.8172 -7197.8172 333.87328 333.87328 24570.569 24570.569 -817.59204 -817.59204 Loop time of 9.81001 on 1 procs for 1000 steps with 2000 atoms Performance: 8.807 ns/day, 2.725 hours/ns, 101.937 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.543 | 9.543 | 9.543 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04494 | 0.04494 | 0.04494 | 0.0 | 0.46 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.1942 | 0.1942 | 0.1942 | 0.0 | 1.98 Other | | 0.02779 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339882 ave 339882 max 339882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339882 Ave neighs/atom = 169.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.289986231691, Press = -3.86838275006453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7111.5473 -7111.5473 -7197.8172 -7197.8172 333.87328 333.87328 24570.569 24570.569 -817.59204 -817.59204 22000 -7111.641 -7111.641 -7196.7677 -7196.7677 329.44921 329.44921 24558.204 24558.204 222.013 222.013 Loop time of 10.891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.933 ns/day, 3.025 hours/ns, 91.819 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078417 | 0.078417 | 0.078417 | 0.0 | 0.72 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16021 | 0.16021 | 0.16021 | 0.0 | 1.47 Other | | 0.05456 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339820 ave 339820 max 339820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339820 Ave neighs/atom = 169.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.422429752067, Press = -5.38153806286027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7111.641 -7111.641 -7196.7677 -7196.7677 329.44921 329.44921 24558.204 24558.204 222.013 222.013 23000 -7110.1241 -7110.1241 -7197.0137 -7197.0137 336.27188 336.27188 24532.811 24532.811 2278.7479 2278.7479 Loop time of 15.2429 on 1 procs for 1000 steps with 2000 atoms Performance: 5.668 ns/day, 4.234 hours/ns, 65.604 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.829 | 14.829 | 14.829 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082166 | 0.082166 | 0.082166 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28059 | 0.28059 | 0.28059 | 0.0 | 1.84 Other | | 0.05123 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340032 ave 340032 max 340032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340032 Ave neighs/atom = 170.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.438855092323, Press = -5.27598716515329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7110.1241 -7110.1241 -7197.0137 -7197.0137 336.27188 336.27188 24532.811 24532.811 2278.7479 2278.7479 24000 -7113.1362 -7113.1362 -7196.7192 -7196.7192 323.47468 323.47468 24512.789 24512.789 3703.3543 3703.3543 Loop time of 9.8315 on 1 procs for 1000 steps with 2000 atoms Performance: 8.788 ns/day, 2.731 hours/ns, 101.714 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5752 | 9.5752 | 9.5752 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070999 | 0.070999 | 0.070999 | 0.0 | 0.72 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15869 | 0.15869 | 0.15869 | 0.0 | 1.61 Other | | 0.0266 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340184 ave 340184 max 340184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340184 Ave neighs/atom = 170.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.329121825541, Press = -0.107323546789007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7113.1362 -7113.1362 -7196.7192 -7196.7192 323.47468 323.47468 24512.789 24512.789 3703.3543 3703.3543 25000 -7111.7215 -7111.7215 -7198.2739 -7198.2739 334.96682 334.96682 24549.415 24549.415 805.20197 805.20197 Loop time of 10.7638 on 1 procs for 1000 steps with 2000 atoms Performance: 8.027 ns/day, 2.990 hours/ns, 92.904 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071179 | 0.071179 | 0.071179 | 0.0 | 0.66 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 1.40 Other | | 0.01535 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340262 ave 340262 max 340262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340262 Ave neighs/atom = 170.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.344734531945, Press = 1.00381113764396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7111.7215 -7111.7215 -7198.2739 -7198.2739 334.96682 334.96682 24549.415 24549.415 805.20197 805.20197 26000 -7108.5773 -7108.5773 -7194.35 -7194.35 331.94915 331.94915 24574.236 24574.236 -526.90139 -526.90139 Loop time of 9.63134 on 1 procs for 1000 steps with 2000 atoms Performance: 8.971 ns/day, 2.675 hours/ns, 103.828 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4336 | 9.4336 | 9.4336 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044581 | 0.044581 | 0.044581 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13824 | 0.13824 | 0.13824 | 0.0 | 1.44 Other | | 0.01486 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340206 ave 340206 max 340206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340206 Ave neighs/atom = 170.103 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.353814450178, Press = -0.845050206313207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7108.5773 -7108.5773 -7194.35 -7194.35 331.94915 331.94915 24574.236 24574.236 -526.90139 -526.90139 27000 -7110.2823 -7110.2823 -7196.7298 -7196.7298 334.56082 334.56082 24567.392 24567.392 -395.05124 -395.05124 Loop time of 11.142 on 1 procs for 1000 steps with 2000 atoms Performance: 7.754 ns/day, 3.095 hours/ns, 89.750 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046158 | 0.046158 | 0.046158 | 0.0 | 0.41 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19098 | 0.19098 | 0.19098 | 0.0 | 1.71 Other | | 0.01524 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339976 ave 339976 max 339976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339976 Ave neighs/atom = 169.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.457371868172, Press = -2.95357862046061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7110.2823 -7110.2823 -7196.7298 -7196.7298 334.56082 334.56082 24567.392 24567.392 -395.05124 -395.05124 28000 -7112.4924 -7112.4924 -7198.4304 -7198.4304 332.58903 332.58903 24556.674 24556.674 112.14453 112.14453 Loop time of 10.2071 on 1 procs for 1000 steps with 2000 atoms Performance: 8.465 ns/day, 2.835 hours/ns, 97.971 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9871 | 9.9871 | 9.9871 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058908 | 0.058908 | 0.058908 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14548 | 0.14548 | 0.14548 | 0.0 | 1.43 Other | | 0.01554 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339834 ave 339834 max 339834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339834 Ave neighs/atom = 169.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.600634053037, Press = -3.63041712504575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7112.4924 -7112.4924 -7198.4304 -7198.4304 332.58903 332.58903 24556.674 24556.674 112.14453 112.14453 29000 -7113.88 -7113.88 -7197.8887 -7197.8887 325.12212 325.12212 24526.866 24526.866 2478.492 2478.492 Loop time of 9.9089 on 1 procs for 1000 steps with 2000 atoms Performance: 8.719 ns/day, 2.752 hours/ns, 100.919 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6082 | 9.6082 | 9.6082 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058292 | 0.058292 | 0.058292 | 0.0 | 0.59 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21453 | 0.21453 | 0.21453 | 0.0 | 2.17 Other | | 0.02787 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339980 ave 339980 max 339980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339980 Ave neighs/atom = 169.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.61055372055, Press = -3.57007753172471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7113.88 -7113.88 -7197.8887 -7197.8887 325.12212 325.12212 24526.866 24526.866 2478.492 2478.492 30000 -7112.3449 -7112.3449 -7196.2138 -7196.2138 324.58137 324.58137 24515.191 24515.191 3674.9315 3674.9315 Loop time of 10.0047 on 1 procs for 1000 steps with 2000 atoms Performance: 8.636 ns/day, 2.779 hours/ns, 99.953 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7499 | 9.7499 | 9.7499 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058258 | 0.058258 | 0.058258 | 0.0 | 0.58 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.18158 | 0.18158 | 0.18158 | 0.0 | 1.81 Other | | 0.01492 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340152 ave 340152 max 340152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340152 Ave neighs/atom = 170.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.675972557495, Press = -0.534715350672427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7112.3449 -7112.3449 -7196.2138 -7196.2138 324.58137 324.58137 24515.191 24515.191 3674.9315 3674.9315 31000 -7111.398 -7111.398 -7195.0261 -7195.0261 323.64912 323.64912 24546.219 24546.219 1500.0991 1500.0991 Loop time of 9.7833 on 1 procs for 1000 steps with 2000 atoms Performance: 8.831 ns/day, 2.718 hours/ns, 102.215 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5236 | 9.5236 | 9.5236 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058697 | 0.058697 | 0.058697 | 0.0 | 0.60 Output | 0.013069 | 0.013069 | 0.013069 | 0.0 | 0.13 Modify | 0.17307 | 0.17307 | 0.17307 | 0.0 | 1.77 Other | | 0.01484 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340194 ave 340194 max 340194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340194 Ave neighs/atom = 170.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.7464808511, Press = 0.960762855450885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7111.398 -7111.398 -7195.0261 -7195.0261 323.64912 323.64912 24546.219 24546.219 1500.0991 1500.0991 32000 -7112.0445 -7112.0445 -7196.2461 -7196.2461 325.86896 325.86896 24569.82 24569.82 -549.21944 -549.21944 Loop time of 9.89678 on 1 procs for 1000 steps with 2000 atoms Performance: 8.730 ns/day, 2.749 hours/ns, 101.043 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6601 | 9.6601 | 9.6601 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067187 | 0.067187 | 0.067187 | 0.0 | 0.68 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15518 | 0.15518 | 0.15518 | 0.0 | 1.57 Other | | 0.0143 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339992 ave 339992 max 339992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339992 Ave neighs/atom = 169.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.665307780014, Press = -0.688962909626687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7112.0445 -7112.0445 -7196.2461 -7196.2461 325.86896 325.86896 24569.82 24569.82 -549.21944 -549.21944 33000 -7112.8493 -7112.8493 -7196.2861 -7196.2861 322.90875 322.90875 24577.234 24577.234 -1122.7297 -1122.7297 Loop time of 10.2931 on 1 procs for 1000 steps with 2000 atoms Performance: 8.394 ns/day, 2.859 hours/ns, 97.152 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.024 | 10.024 | 10.024 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072869 | 0.072869 | 0.072869 | 0.0 | 0.71 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18118 | 0.18118 | 0.18118 | 0.0 | 1.76 Other | | 0.01503 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339676 ave 339676 max 339676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339676 Ave neighs/atom = 169.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.645407826396, Press = -1.44739946537311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7112.8493 -7112.8493 -7196.2861 -7196.2861 322.90875 322.90875 24577.234 24577.234 -1122.7297 -1122.7297 34000 -7108.3994 -7108.3994 -7196.5056 -7196.5056 340.98005 340.98005 24574.049 24574.049 -705.50038 -705.50038 Loop time of 10.6457 on 1 procs for 1000 steps with 2000 atoms Performance: 8.116 ns/day, 2.957 hours/ns, 93.934 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.403 | 10.403 | 10.403 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053554 | 0.053554 | 0.053554 | 0.0 | 0.50 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14321 | 0.14321 | 0.14321 | 0.0 | 1.35 Other | | 0.04582 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339740 ave 339740 max 339740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339740 Ave neighs/atom = 169.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.740890442796, Press = -2.34780541522186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7108.3994 -7108.3994 -7196.5056 -7196.5056 340.98005 340.98005 24574.049 24574.049 -705.50038 -705.50038 35000 -7112.4016 -7112.4016 -7197.8514 -7197.8514 330.69952 330.69952 24555.987 24555.987 327.34977 327.34977 Loop time of 11.4655 on 1 procs for 1000 steps with 2000 atoms Performance: 7.536 ns/day, 3.185 hours/ns, 87.218 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084878 | 0.084878 | 0.084878 | 0.0 | 0.74 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 1.43 Other | | 0.01499 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340066 ave 340066 max 340066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340066 Ave neighs/atom = 170.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.737904572405, Press = -1.6434121216751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7112.4016 -7112.4016 -7197.8514 -7197.8514 330.69952 330.69952 24555.987 24555.987 327.34977 327.34977 36000 -7108.8722 -7108.8722 -7193.1128 -7193.1128 326.01991 326.01991 24564.117 24564.117 439.05556 439.05556 Loop time of 9.69722 on 1 procs for 1000 steps with 2000 atoms Performance: 8.910 ns/day, 2.694 hours/ns, 103.122 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4555 | 9.4555 | 9.4555 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057272 | 0.057272 | 0.057272 | 0.0 | 0.59 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15644 | 0.15644 | 0.15644 | 0.0 | 1.61 Other | | 0.028 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340012 ave 340012 max 340012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340012 Ave neighs/atom = 170.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.763948597393, Press = -1.58783927091712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7108.8722 -7108.8722 -7193.1128 -7193.1128 326.01991 326.01991 24564.117 24564.117 439.05556 439.05556 37000 -7110.9143 -7110.9143 -7196.0437 -7196.0437 329.45952 329.45952 24575.543 24575.543 -917.71956 -917.71956 Loop time of 10.7306 on 1 procs for 1000 steps with 2000 atoms Performance: 8.052 ns/day, 2.981 hours/ns, 93.191 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076335 | 0.076335 | 0.076335 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15536 | 0.15536 | 0.15536 | 0.0 | 1.45 Other | | 0.02473 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339980 ave 339980 max 339980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339980 Ave neighs/atom = 169.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.760557134181, Press = -0.480624853293976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7110.9143 -7110.9143 -7196.0437 -7196.0437 329.45952 329.45952 24575.543 24575.543 -917.71956 -917.71956 38000 -7108.9195 -7108.9195 -7196.8412 -7196.8412 340.26578 340.26578 24600.949 24600.949 -2802.1757 -2802.1757 Loop time of 10.3506 on 1 procs for 1000 steps with 2000 atoms Performance: 8.347 ns/day, 2.875 hours/ns, 96.612 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.072 | 10.072 | 10.072 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078079 | 0.078079 | 0.078079 | 0.0 | 0.75 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18507 | 0.18507 | 0.18507 | 0.0 | 1.79 Other | | 0.01518 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339724 ave 339724 max 339724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339724 Ave neighs/atom = 169.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874900427639, Press = -2.23090101845148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7108.9195 -7108.9195 -7196.8412 -7196.8412 340.26578 340.26578 24600.949 24600.949 -2802.1757 -2802.1757 39000 -7108.5029 -7108.5029 -7195.6986 -7195.6986 337.45623 337.45623 24581.662 24581.662 -1223.8895 -1223.8895 Loop time of 9.30371 on 1 procs for 1000 steps with 2000 atoms Performance: 9.287 ns/day, 2.584 hours/ns, 107.484 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0488 | 9.0488 | 9.0488 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057758 | 0.057758 | 0.057758 | 0.0 | 0.62 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1825 | 0.1825 | 0.1825 | 0.0 | 1.96 Other | | 0.01466 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339756 ave 339756 max 339756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339756 Ave neighs/atom = 169.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.911938854929, Press = -4.12639986129773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7108.5029 -7108.5029 -7195.6986 -7195.6986 337.45623 337.45623 24581.662 24581.662 -1223.8895 -1223.8895 40000 -7109.1065 -7109.1065 -7195.5201 -7195.5201 334.42957 334.42957 24548.262 24548.262 1307.8329 1307.8329 Loop time of 17.419 on 1 procs for 1000 steps with 2000 atoms Performance: 4.960 ns/day, 4.839 hours/ns, 57.409 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.976 | 16.976 | 16.976 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082076 | 0.082076 | 0.082076 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29874 | 0.29874 | 0.29874 | 0.0 | 1.72 Other | | 0.06233 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339936 ave 339936 max 339936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339936 Ave neighs/atom = 169.968 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.024304013891, Press = -3.45756151091145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7109.1065 -7109.1065 -7195.5201 -7195.5201 334.42957 334.42957 24548.262 24548.262 1307.8329 1307.8329 41000 -7108.3688 -7108.3688 -7196.2282 -7196.2282 340.02507 340.02507 24545.978 24545.978 1400.4919 1400.4919 Loop time of 9.75674 on 1 procs for 1000 steps with 2000 atoms Performance: 8.855 ns/day, 2.710 hours/ns, 102.493 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5181 | 9.5181 | 9.5181 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059714 | 0.059714 | 0.059714 | 0.0 | 0.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16314 | 0.16314 | 0.16314 | 0.0 | 1.67 Other | | 0.01579 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340152 ave 340152 max 340152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340152 Ave neighs/atom = 170.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.024014907136, Press = -1.72787008581712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7108.3688 -7108.3688 -7196.2282 -7196.2282 340.02507 340.02507 24545.978 24545.978 1400.4919 1400.4919 42000 -7112.9286 -7112.9286 -7198.4508 -7198.4508 330.97989 330.97989 24550.11 24550.11 728.88787 728.88787 Loop time of 11.0067 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.854 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084878 | 0.084878 | 0.084878 | 0.0 | 0.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18493 | 0.18493 | 0.18493 | 0.0 | 1.68 Other | | 0.02828 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340190 ave 340190 max 340190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340190 Ave neighs/atom = 170.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.988155482688, Press = -1.30497078686174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7112.9286 -7112.9286 -7198.4508 -7198.4508 330.97989 330.97989 24550.11 24550.11 728.88787 728.88787 43000 -7108.9018 -7108.9018 -7196.7981 -7196.7981 340.16772 340.16772 24566.119 24566.119 -198.18971 -198.18971 Loop time of 10.6396 on 1 procs for 1000 steps with 2000 atoms Performance: 8.121 ns/day, 2.955 hours/ns, 93.988 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058371 | 0.058371 | 0.058371 | 0.0 | 0.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15866 | 0.15866 | 0.15866 | 0.0 | 1.49 Other | | 0.0279 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340134 ave 340134 max 340134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340134 Ave neighs/atom = 170.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.920745575422, Press = -1.46546509824308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7108.9018 -7108.9018 -7196.7981 -7196.7981 340.16772 340.16772 24566.119 24566.119 -198.18971 -198.18971 44000 -7110.5571 -7110.5571 -7197.5544 -7197.5544 336.68847 336.68847 24568.06 24568.06 -454.94523 -454.94523 Loop time of 9.83297 on 1 procs for 1000 steps with 2000 atoms Performance: 8.787 ns/day, 2.731 hours/ns, 101.699 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.615 | 9.615 | 9.615 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047505 | 0.047505 | 0.047505 | 0.0 | 0.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 1.31 Other | | 0.04176 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340166 ave 340166 max 340166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340166 Ave neighs/atom = 170.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.860889272795, Press = -1.77301901834145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7110.5571 -7110.5571 -7197.5544 -7197.5544 336.68847 336.68847 24568.06 24568.06 -454.94523 -454.94523 45000 -7113.1395 -7113.1395 -7196.666 -7196.666 323.2562 323.2562 24564.14 24564.14 -203.5009 -203.5009 Loop time of 9.6996 on 1 procs for 1000 steps with 2000 atoms Performance: 8.908 ns/day, 2.694 hours/ns, 103.097 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4579 | 9.4579 | 9.4579 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064471 | 0.064471 | 0.064471 | 0.0 | 0.66 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 1.67 Other | | 0.0149 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339902 ave 339902 max 339902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339902 Ave neighs/atom = 169.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.831237613799, Press = -1.62108110448777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7113.1395 -7113.1395 -7196.666 -7196.666 323.2562 323.2562 24564.14 24564.14 -203.5009 -203.5009 46000 -7111.8302 -7111.8302 -7197.9478 -7197.9478 333.28386 333.28386 24559.247 24559.247 63.808243 63.808243 Loop time of 10.0967 on 1 procs for 1000 steps with 2000 atoms Performance: 8.557 ns/day, 2.805 hours/ns, 99.042 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8509 | 9.8509 | 9.8509 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058293 | 0.058293 | 0.058293 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1723 | 0.1723 | 0.1723 | 0.0 | 1.71 Other | | 0.01512 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340088 ave 340088 max 340088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340088 Ave neighs/atom = 170.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884215552094, Press = -2.20519119308308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7111.8302 -7111.8302 -7197.9478 -7197.9478 333.28386 333.28386 24559.247 24559.247 63.808243 63.808243 47000 -7107.7004 -7107.7004 -7193.8765 -7193.8765 333.51042 333.51042 24557.284 24557.284 853.69504 853.69504 Loop time of 7.92747 on 1 procs for 1000 steps with 2000 atoms Performance: 10.899 ns/day, 2.202 hours/ns, 126.144 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7127 | 7.7127 | 7.7127 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044462 | 0.044462 | 0.044462 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14268 | 0.14268 | 0.14268 | 0.0 | 1.80 Other | | 0.02756 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339824 ave 339824 max 339824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339824 Ave neighs/atom = 169.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.924852590215, Press = -1.82111177372198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7107.7004 -7107.7004 -7193.8765 -7193.8765 333.51042 333.51042 24557.284 24557.284 853.69504 853.69504 48000 -7110.4189 -7110.4189 -7197.686 -7197.686 337.73291 337.73291 24537.918 24537.918 1816.9845 1816.9845 Loop time of 8.37329 on 1 procs for 1000 steps with 2000 atoms Performance: 10.319 ns/day, 2.326 hours/ns, 119.427 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1637 | 8.1637 | 8.1637 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049163 | 0.049163 | 0.049163 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14514 | 0.14514 | 0.14514 | 0.0 | 1.73 Other | | 0.01521 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340116 ave 340116 max 340116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340116 Ave neighs/atom = 170.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.006334792798, Press = -1.62623101890264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7110.4189 -7110.4189 -7197.686 -7197.686 337.73291 337.73291 24537.918 24537.918 1816.9845 1816.9845 49000 -7108.5201 -7108.5201 -7192.0283 -7192.0283 323.1853 323.1853 24539.547 24539.547 2443.7789 2443.7789 Loop time of 11.9311 on 1 procs for 1000 steps with 2000 atoms Performance: 7.242 ns/day, 3.314 hours/ns, 83.815 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.568 | 11.568 | 11.568 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.84 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20963 | 0.20963 | 0.20963 | 0.0 | 1.76 Other | | 0.05385 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340196 ave 340196 max 340196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340196 Ave neighs/atom = 170.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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