# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1555768325924873*${_u_distance} variable latticeconst_converted equal 3.1555768325924873*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15557683259249 Lattice spacing in x,y,z = 3.15558 3.15558 3.15558 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 kim_interactions W #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 pair_coeff * * W #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31422.177442676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(1*1*${_u_distance}) variable V0_metal equal 31422.177442676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31422.177442676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31422.177442676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.4164 ghost atom cutoff = 10.4164 binsize = 5.20821, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4164 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.806 | 5.806 | 5.806 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17394.746 -17394.746 -17480.829 -17480.829 333.15 333.15 31422.177 31422.177 2926.2419 2926.2419 1000 -17307.111 -17307.111 -17396.072 -17396.072 344.28988 344.28988 31536.252 31536.252 2097.4365 2097.4365 Loop time of 27.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.159 ns/day, 7.597 hours/ns, 36.565 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.041 | 27.041 | 27.041 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089927 | 0.089927 | 0.089927 | 0.0 | 0.33 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.18797 | 0.18797 | 0.18797 | 0.0 | 0.69 Other | | 0.02982 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 612000 ave 612000 max 612000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612000 Ave neighs/atom = 306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17307.111 -17307.111 -17396.072 -17396.072 344.28988 344.28988 31536.252 31536.252 2097.4365 2097.4365 2000 -17308.357 -17308.357 -17394.523 -17394.523 333.47035 333.47035 31560.892 31560.892 -504.60703 -504.60703 Loop time of 30.5666 on 1 procs for 1000 steps with 2000 atoms Performance: 2.827 ns/day, 8.491 hours/ns, 32.715 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.228 | 30.228 | 30.228 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077495 | 0.077495 | 0.077495 | 0.0 | 0.25 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.23112 | 0.23112 | 0.23112 | 0.0 | 0.76 Other | | 0.03011 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613202 ave 613202 max 613202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613202 Ave neighs/atom = 306.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17308.357 -17308.357 -17394.523 -17394.523 333.47035 333.47035 31560.892 31560.892 -504.60703 -504.60703 3000 -17310.921 -17310.921 -17396.791 -17396.791 332.32223 332.32223 31574.72 31574.72 -2136.0507 -2136.0507 Loop time of 24.8769 on 1 procs for 1000 steps with 2000 atoms Performance: 3.473 ns/day, 6.910 hours/ns, 40.198 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.621 | 24.621 | 24.621 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074377 | 0.074377 | 0.074377 | 0.0 | 0.30 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.66 Other | | 0.01699 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610620 ave 610620 max 610620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610620 Ave neighs/atom = 305.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17310.921 -17310.921 -17396.791 -17396.791 332.32223 332.32223 31574.72 31574.72 -2136.0507 -2136.0507 4000 -17305.444 -17305.444 -17393.325 -17393.325 340.10755 340.10755 31538.431 31538.431 2029.0807 2029.0807 Loop time of 36.8811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.343 ns/day, 10.245 hours/ns, 27.114 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.481 | 36.481 | 36.481 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25008 | 0.25008 | 0.25008 | 0.0 | 0.68 Other | | 0.01721 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611344 ave 611344 max 611344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611344 Ave neighs/atom = 305.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17305.444 -17305.444 -17393.325 -17393.325 340.10755 340.10755 31538.431 31538.431 2029.0807 2029.0807 5000 -17310.581 -17310.581 -17395.035 -17395.035 326.84544 326.84544 31537.074 31537.074 1949.2487 1949.2487 Loop time of 26.8861 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.194 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.583 | 26.583 | 26.583 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.40 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.14483 | 0.14483 | 0.14483 | 0.0 | 0.54 Other | | 0.05131 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612184 ave 612184 max 612184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612184 Ave neighs/atom = 306.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 327.114797014028, Press = 23.0607936502836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17310.581 -17310.581 -17395.035 -17395.035 326.84544 326.84544 31537.074 31537.074 1949.2487 1949.2487 6000 -17309.056 -17309.056 -17392.994 -17392.994 324.84952 324.84952 31599.173 31599.173 -4349.3439 -4349.3439 Loop time of 28.6304 on 1 procs for 1000 steps with 2000 atoms Performance: 3.018 ns/day, 7.953 hours/ns, 34.928 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.318 | 28.318 | 28.318 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16452 | 0.16452 | 0.16452 | 0.0 | 0.57 Other | | 0.04643 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613138 ave 613138 max 613138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613138 Ave neighs/atom = 306.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.66596240307, Press = -30.8830927087474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17309.056 -17309.056 -17392.994 -17392.994 324.84952 324.84952 31599.173 31599.173 -4349.3439 -4349.3439 7000 -17311.519 -17311.519 -17398.403 -17398.403 336.25012 336.25012 31558.835 31558.835 -761.77357 -761.77357 Loop time of 38.3831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.251 ns/day, 10.662 hours/ns, 26.053 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.819 | 37.819 | 37.819 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3254 | 0.3254 | 0.3254 | 0.0 | 0.85 Other | | 0.07543 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610036 ave 610036 max 610036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610036 Ave neighs/atom = 305.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.068209755821, Press = -52.2352295886413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17311.519 -17311.519 -17398.403 -17398.403 336.25012 336.25012 31558.835 31558.835 -761.77357 -761.77357 8000 -17306.039 -17306.039 -17394.153 -17394.153 341.00958 341.00958 31536.604 31536.604 2130.3185 2130.3185 Loop time of 34.1241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.532 ns/day, 9.479 hours/ns, 29.305 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.761 | 33.761 | 33.761 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19727 | 0.19727 | 0.19727 | 0.0 | 0.58 Other | | 0.01748 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611812 ave 611812 max 611812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611812 Ave neighs/atom = 305.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.513941830068, Press = -17.6541890581762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17306.039 -17306.039 -17394.153 -17394.153 341.00958 341.00958 31536.604 31536.604 2130.3185 2130.3185 9000 -17310.445 -17310.445 -17393.954 -17393.954 323.18692 323.18692 31557.47 31557.47 -63.709148 -63.709148 Loop time of 29.4987 on 1 procs for 1000 steps with 2000 atoms Performance: 2.929 ns/day, 8.194 hours/ns, 33.900 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.165 | 29.165 | 29.165 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19532 | 0.19532 | 0.19532 | 0.0 | 0.66 Other | | 0.01746 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612608 ave 612608 max 612608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612608 Ave neighs/atom = 306.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.931022601657, Press = -3.71022224841969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17310.445 -17310.445 -17393.954 -17393.954 323.18692 323.18692 31557.47 31557.47 -63.709148 -63.709148 10000 -17310.956 -17310.956 -17394.025 -17394.025 321.48457 321.48457 31580.013 31580.013 -2532.538 -2532.538 Loop time of 34.4016 on 1 procs for 1000 steps with 2000 atoms Performance: 2.512 ns/day, 9.556 hours/ns, 29.068 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.948 | 33.948 | 33.948 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.2615 | 0.2615 | 0.2615 | 0.0 | 0.76 Other | | 0.03577 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612280 ave 612280 max 612280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612280 Ave neighs/atom = 306.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.022469803677, Press = -13.4943223239976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17310.956 -17310.956 -17394.025 -17394.025 321.48457 321.48457 31580.013 31580.013 -2532.538 -2532.538 11000 -17305.272 -17305.272 -17391.524 -17391.524 333.804 333.804 31559.145 31559.145 141.62432 141.62432 Loop time of 34.247 on 1 procs for 1000 steps with 2000 atoms Performance: 2.523 ns/day, 9.513 hours/ns, 29.200 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.863 | 33.863 | 33.863 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19203 | 0.19203 | 0.19203 | 0.0 | 0.56 Other | | 0.04334 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610890 ave 610890 max 610890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610890 Ave neighs/atom = 305.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.550168344988, Press = -18.3677475688189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17305.272 -17305.272 -17391.524 -17391.524 333.804 333.804 31559.145 31559.145 141.62432 141.62432 12000 -17311.136 -17311.136 -17398.002 -17398.002 336.17861 336.17861 31510.857 31510.857 4329.5307 4329.5307 Loop time of 26.5308 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.370 hours/ns, 37.692 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.218 | 26.218 | 26.218 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073861 | 0.073861 | 0.073861 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.22038 | 0.22038 | 0.22038 | 0.0 | 0.83 Other | | 0.01814 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611816 ave 611816 max 611816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611816 Ave neighs/atom = 305.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.529032373587, Press = -7.74999528201417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17311.136 -17311.136 -17398.002 -17398.002 336.17861 336.17861 31510.857 31510.857 4329.5307 4329.5307 13000 -17311.288 -17311.288 -17394.807 -17394.807 323.22564 323.22564 31542.726 31542.726 1280.6791 1280.6791 Loop time of 27.7707 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.714 hours/ns, 36.009 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.34 | 27.34 | 27.34 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.40 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30311 | 0.30311 | 0.30311 | 0.0 | 1.09 Other | | 0.01696 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613630 ave 613630 max 613630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613630 Ave neighs/atom = 306.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.620549784676, Press = 2.08724347411045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17311.288 -17311.288 -17394.807 -17394.807 323.22564 323.22564 31542.726 31542.726 1280.6791 1280.6791 14000 -17307.085 -17307.085 -17393.195 -17393.195 333.25447 333.25447 31576.079 31576.079 -1951.6271 -1951.6271 Loop time of 28.7019 on 1 procs for 1000 steps with 2000 atoms Performance: 3.010 ns/day, 7.973 hours/ns, 34.841 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.303 | 28.303 | 28.303 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088527 | 0.088527 | 0.088527 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26666 | 0.26666 | 0.26666 | 0.0 | 0.93 Other | | 0.04332 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612550 ave 612550 max 612550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612550 Ave neighs/atom = 306.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.462763328009, Press = -5.66184785373442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17307.085 -17307.085 -17393.195 -17393.195 333.25447 333.25447 31576.079 31576.079 -1951.6271 -1951.6271 15000 -17307.902 -17307.902 -17394.66 -17394.66 335.76371 335.76371 31572.028 31572.028 -1649.4539 -1649.4539 Loop time of 34.6699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.492 ns/day, 9.631 hours/ns, 28.843 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.232 | 34.232 | 34.232 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080966 | 0.080966 | 0.080966 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33646 | 0.33646 | 0.33646 | 0.0 | 0.97 Other | | 0.01995 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611000 ave 611000 max 611000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611000 Ave neighs/atom = 305.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.446937334269, Press = -8.01709247447139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17307.902 -17307.902 -17394.66 -17394.66 335.76371 335.76371 31572.028 31572.028 -1649.4539 -1649.4539 16000 -17309.021 -17309.021 -17393.944 -17393.944 328.66447 328.66447 31558.587 31558.587 -230.26763 -230.26763 Loop time of 34.1844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.527 ns/day, 9.496 hours/ns, 29.253 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.683 | 33.683 | 33.683 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33955 | 0.33955 | 0.33955 | 0.0 | 0.99 Other | | 0.04814 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611330 ave 611330 max 611330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611330 Ave neighs/atom = 305.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.582698926636, Press = -7.51738031064568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17309.021 -17309.021 -17393.944 -17393.944 328.66447 328.66447 31558.587 31558.587 -230.26763 -230.26763 17000 -17310.323 -17310.323 -17395.43 -17395.43 329.37312 329.37312 31522.749 31522.749 3308.2522 3308.2522 Loop time of 32.8554 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.126 hours/ns, 30.436 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.486 | 32.486 | 32.486 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081821 | 0.081821 | 0.081821 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27042 | 0.27042 | 0.27042 | 0.0 | 0.82 Other | | 0.01711 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611514 ave 611514 max 611514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611514 Ave neighs/atom = 305.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.627060303127, Press = -5.92921856119598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17310.323 -17310.323 -17395.43 -17395.43 329.37312 329.37312 31522.749 31522.749 3308.2522 3308.2522 18000 -17306.531 -17306.531 -17393.328 -17393.328 335.91266 335.91266 31545.397 31545.397 1310.3136 1310.3136 Loop time of 31.4514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.736 hours/ns, 31.795 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.086 | 31.086 | 31.086 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097822 | 0.097822 | 0.097822 | 0.0 | 0.31 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.25021 | 0.25021 | 0.25021 | 0.0 | 0.80 Other | | 0.01725 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612582 ave 612582 max 612582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612582 Ave neighs/atom = 306.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.892643935396, Press = 2.93508483400962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17306.531 -17306.531 -17393.328 -17393.328 335.91266 335.91266 31545.397 31545.397 1310.3136 1310.3136 19000 -17306.111 -17306.111 -17393.949 -17393.949 339.94042 339.94042 31587.931 31587.931 -3203.9706 -3203.9706 Loop time of 33.079 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.189 hours/ns, 30.231 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.733 | 32.733 | 32.733 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13729 | 0.13729 | 0.13729 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.54 Other | | 0.03023 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612388 ave 612388 max 612388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612388 Ave neighs/atom = 306.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.998758881315, Press = -4.07569614819678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17306.111 -17306.111 -17393.949 -17393.949 339.94042 339.94042 31587.931 31587.931 -3203.9706 -3203.9706 20000 -17308.853 -17308.853 -17394.152 -17394.152 330.11576 330.11576 31553.455 31553.455 337.20878 337.20878 Loop time of 32.0989 on 1 procs for 1000 steps with 2000 atoms Performance: 2.692 ns/day, 8.916 hours/ns, 31.154 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.703 | 31.703 | 31.703 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.35 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.24458 | 0.24458 | 0.24458 | 0.0 | 0.76 Other | | 0.04061 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610688 ave 610688 max 610688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610688 Ave neighs/atom = 305.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.897477680579, Press = -4.9296275652272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17308.853 -17308.853 -17394.152 -17394.152 330.11576 330.11576 31553.455 31553.455 337.20878 337.20878 21000 -17309.532 -17309.532 -17393.554 -17393.554 325.17232 325.17232 31536.245 31536.245 2093.7129 2093.7129 Loop time of 31.889 on 1 procs for 1000 steps with 2000 atoms Performance: 2.709 ns/day, 8.858 hours/ns, 31.359 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.573 | 31.573 | 31.573 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097414 | 0.097414 | 0.097414 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20126 | 0.20126 | 0.20126 | 0.0 | 0.63 Other | | 0.01731 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611740 ave 611740 max 611740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611740 Ave neighs/atom = 305.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.959638387076, Press = -2.23084040200725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17309.532 -17309.532 -17393.554 -17393.554 325.17232 325.17232 31536.245 31536.245 2093.7129 2093.7129 22000 -17305.262 -17305.262 -17393.192 -17393.192 340.30131 340.30131 31574.635 31574.635 -1625.9839 -1625.9839 Loop time of 30.2843 on 1 procs for 1000 steps with 2000 atoms Performance: 2.853 ns/day, 8.412 hours/ns, 33.020 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.944 | 29.944 | 29.944 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074778 | 0.074778 | 0.074778 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24838 | 0.24838 | 0.24838 | 0.0 | 0.82 Other | | 0.01742 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612220 ave 612220 max 612220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612220 Ave neighs/atom = 306.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.9374264484, Press = -1.1230918708453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17305.262 -17305.262 -17393.192 -17393.192 340.30131 340.30131 31574.635 31574.635 -1625.9839 -1625.9839 23000 -17311.869 -17311.869 -17396.274 -17396.274 326.6573 326.6573 31593.492 31593.492 -4238.8324 -4238.8324 Loop time of 32.0314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.697 ns/day, 8.898 hours/ns, 31.219 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.705 | 31.705 | 31.705 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070693 | 0.070693 | 0.070693 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22042 | 0.22042 | 0.22042 | 0.0 | 0.69 Other | | 0.03557 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611614 ave 611614 max 611614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611614 Ave neighs/atom = 305.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.909296749893, Press = -6.80795968707178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17311.869 -17311.869 -17396.274 -17396.274 326.6573 326.6573 31593.492 31593.492 -4238.8324 -4238.8324 24000 -17305.391 -17305.391 -17393.894 -17393.894 342.51412 342.51412 31535.115 31535.115 2406.9491 2406.9491 Loop time of 27.4628 on 1 procs for 1000 steps with 2000 atoms Performance: 3.146 ns/day, 7.629 hours/ns, 36.413 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.23 | 27.23 | 27.23 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073277 | 0.073277 | 0.073277 | 0.0 | 0.27 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14125 | 0.14125 | 0.14125 | 0.0 | 0.51 Other | | 0.01862 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609634 ave 609634 max 609634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609634 Ave neighs/atom = 304.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918175406341, Press = -4.78157328513764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17305.391 -17305.391 -17393.894 -17393.894 342.51412 342.51412 31535.115 31535.115 2406.9491 2406.9491 25000 -17311.45 -17311.45 -17396.364 -17396.364 328.62648 328.62648 31550.774 31550.774 283.40602 283.40602 Loop time of 26.0823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.313 ns/day, 7.245 hours/ns, 38.340 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.771 | 25.771 | 25.771 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072284 | 0.072284 | 0.072284 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22225 | 0.22225 | 0.22225 | 0.0 | 0.85 Other | | 0.01701 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613168 ave 613168 max 613168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613168 Ave neighs/atom = 306.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.040037632498, Press = -1.8926776567598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17311.45 -17311.45 -17396.364 -17396.364 328.62648 328.62648 31550.774 31550.774 283.40602 283.40602 26000 -17307.918 -17307.918 -17393.066 -17393.066 329.53172 329.53172 31569.126 31569.126 -1082.9481 -1082.9481 Loop time of 29.6329 on 1 procs for 1000 steps with 2000 atoms Performance: 2.916 ns/day, 8.231 hours/ns, 33.746 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.335 | 29.335 | 29.335 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077296 | 0.077296 | 0.077296 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20297 | 0.20297 | 0.20297 | 0.0 | 0.68 Other | | 0.01735 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612044 ave 612044 max 612044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612044 Ave neighs/atom = 306.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.06206661413, Press = -3.140710681155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17307.918 -17307.918 -17393.066 -17393.066 329.53172 329.53172 31569.126 31569.126 -1082.9481 -1082.9481 27000 -17307.775 -17307.775 -17395.638 -17395.638 340.03798 340.03798 31562.635 31562.635 -749.13494 -749.13494 Loop time of 24.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 3.467 ns/day, 6.922 hours/ns, 40.131 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.64 | 24.64 | 24.64 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07192 | 0.07192 | 0.07192 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17687 | 0.17687 | 0.17687 | 0.0 | 0.71 Other | | 0.03002 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611704 ave 611704 max 611704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611704 Ave neighs/atom = 305.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.951635086016, Press = -4.35553119387937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17307.775 -17307.775 -17395.638 -17395.638 340.03798 340.03798 31562.635 31562.635 -749.13494 -749.13494 28000 -17308.281 -17308.281 -17392.248 -17392.248 324.96137 324.96137 31525.452 31525.452 3515.5322 3515.5322 Loop time of 27.8212 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.944 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.476 | 27.476 | 27.476 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077377 | 0.077377 | 0.077377 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2319 | 0.2319 | 0.2319 | 0.0 | 0.83 Other | | 0.03613 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611256 ave 611256 max 611256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611256 Ave neighs/atom = 305.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.982889892565, Press = -3.21189339116903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17308.281 -17308.281 -17392.248 -17392.248 324.96137 324.96137 31525.452 31525.452 3515.5322 3515.5322 29000 -17304.013 -17304.013 -17392.97 -17392.97 344.27559 344.27559 31539.723 31539.723 1991.6691 1991.6691 Loop time of 27.2062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.176 ns/day, 7.557 hours/ns, 36.756 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.872 | 26.872 | 26.872 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078115 | 0.078115 | 0.078115 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23962 | 0.23962 | 0.23962 | 0.0 | 0.88 Other | | 0.0169 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613608 ave 613608 max 613608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613608 Ave neighs/atom = 306.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.028285555295, Press = 1.29169354416908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17304.013 -17304.013 -17392.97 -17392.97 344.27559 344.27559 31539.723 31539.723 1991.6691 1991.6691 30000 -17311 -17311 -17394.424 -17394.424 322.85812 322.85812 31578.336 31578.336 -2276.5512 -2276.5512 Loop time of 27.7732 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.715 hours/ns, 36.006 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.391 | 27.391 | 27.391 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090742 | 0.090742 | 0.090742 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23461 | 0.23461 | 0.23461 | 0.0 | 0.84 Other | | 0.05635 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612236 ave 612236 max 612236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612236 Ave neighs/atom = 306.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.088258888545, Press = -1.3732558690097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17311 -17311 -17394.424 -17394.424 322.85812 322.85812 31578.336 31578.336 -2276.5512 -2276.5512 31000 -17308.64 -17308.64 -17394.288 -17394.288 331.46716 331.46716 31561.849 31561.849 -515.58202 -515.58202 Loop time of 25.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 3.404 ns/day, 7.050 hours/ns, 39.401 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.111 | 25.111 | 25.111 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084901 | 0.084901 | 0.084901 | 0.0 | 0.33 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.65 Other | | 0.01725 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611384 ave 611384 max 611384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611384 Ave neighs/atom = 305.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.142364948584, Press = -2.89973005522111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17308.64 -17308.64 -17394.288 -17394.288 331.46716 331.46716 31561.849 31561.849 -515.58202 -515.58202 32000 -17303.705 -17303.705 -17391.526 -17391.526 339.87715 339.87715 31545.993 31545.993 1549.6654 1549.6654 Loop time of 22.8829 on 1 procs for 1000 steps with 2000 atoms Performance: 3.776 ns/day, 6.356 hours/ns, 43.701 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.641 | 22.641 | 22.641 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06112 | 0.06112 | 0.06112 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16251 | 0.16251 | 0.16251 | 0.0 | 0.71 Other | | 0.01806 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611400 ave 611400 max 611400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611400 Ave neighs/atom = 305.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.184260461212, Press = -1.84470964827911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17303.705 -17303.705 -17391.526 -17391.526 339.87715 339.87715 31545.993 31545.993 1549.6654 1549.6654 33000 -17304.669 -17304.669 -17390.536 -17390.536 332.31734 332.31734 31551.799 31551.799 963.17397 963.17397 Loop time of 25.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 3.424 ns/day, 7.009 hours/ns, 39.633 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.929 | 24.929 | 24.929 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088955 | 0.088955 | 0.088955 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1807 | 0.1807 | 0.1807 | 0.0 | 0.72 Other | | 0.0333 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612458 ave 612458 max 612458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612458 Ave neighs/atom = 306.229 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.253390804722, Press = -1.19581134474298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17304.669 -17304.669 -17390.536 -17390.536 332.31734 332.31734 31551.799 31551.799 963.17397 963.17397 34000 -17309.016 -17309.016 -17393.851 -17393.851 328.32064 328.32064 31569.928 31569.928 -1325.0412 -1325.0412 Loop time of 24.5163 on 1 procs for 1000 steps with 2000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.789 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.279 | 24.279 | 24.279 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071834 | 0.071834 | 0.071834 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.60 Other | | 0.01706 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611856 ave 611856 max 611856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611856 Ave neighs/atom = 305.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.321211194061, Press = -1.85389124900786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17309.016 -17309.016 -17393.851 -17393.851 328.32064 328.32064 31569.928 31569.928 -1325.0412 -1325.0412 35000 -17309.089 -17309.089 -17395.157 -17395.157 333.092 333.092 31557.883 31557.883 -282.46283 -282.46283 Loop time of 35.6803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.422 ns/day, 9.911 hours/ns, 28.027 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.236 | 35.236 | 35.236 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078968 | 0.078968 | 0.078968 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.33525 | 0.33525 | 0.33525 | 0.0 | 0.94 Other | | 0.03019 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611652 ave 611652 max 611652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611652 Ave neighs/atom = 305.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.401066394237, Press = -2.91728223973052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17309.089 -17309.089 -17395.157 -17395.157 333.092 333.092 31557.883 31557.883 -282.46283 -282.46283 36000 -17306.921 -17306.921 -17392.63 -17392.63 331.70236 331.70236 31546.937 31546.937 1234.0742 1234.0742 Loop time of 24.8968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.470 ns/day, 6.916 hours/ns, 40.166 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.576 | 24.576 | 24.576 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071824 | 0.071824 | 0.071824 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21914 | 0.21914 | 0.21914 | 0.0 | 0.88 Other | | 0.03015 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611634 ave 611634 max 611634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611634 Ave neighs/atom = 305.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.350982034598, Press = -2.4314218851272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17306.921 -17306.921 -17392.63 -17392.63 331.70236 331.70236 31546.937 31546.937 1234.0742 1234.0742 37000 -17309.7 -17309.7 -17395.216 -17395.216 330.95702 330.95702 31536.748 31536.748 1900.0414 1900.0414 Loop time of 22.3734 on 1 procs for 1000 steps with 2000 atoms Performance: 3.862 ns/day, 6.215 hours/ns, 44.696 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.118 | 22.118 | 22.118 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086605 | 0.086605 | 0.086605 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.68 Other | | 0.01744 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612602 ave 612602 max 612602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612602 Ave neighs/atom = 306.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.36888723875, Press = -0.459241805932927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17309.7 -17309.7 -17395.216 -17395.216 330.95702 330.95702 31536.748 31536.748 1900.0414 1900.0414 38000 -17305.841 -17305.841 -17392.286 -17392.286 334.55128 334.55128 31593.73 31593.73 -3466.5082 -3466.5082 Loop time of 29.1125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.968 ns/day, 8.087 hours/ns, 34.350 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.841 | 28.841 | 28.841 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076995 | 0.076995 | 0.076995 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 0.55 Other | | 0.03575 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612468 ave 612468 max 612468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612468 Ave neighs/atom = 306.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.360065410882, Press = -0.808767137604076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17305.841 -17305.841 -17392.286 -17392.286 334.55128 334.55128 31593.73 31593.73 -3466.5082 -3466.5082 39000 -17311.802 -17311.802 -17394.826 -17394.826 321.31282 321.31282 31573.9 31573.9 -2002.6969 -2002.6969 Loop time of 21.9879 on 1 procs for 1000 steps with 2000 atoms Performance: 3.929 ns/day, 6.108 hours/ns, 45.480 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.725 | 21.725 | 21.725 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063072 | 0.063072 | 0.063072 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16951 | 0.16951 | 0.16951 | 0.0 | 0.77 Other | | 0.03014 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610856 ave 610856 max 610856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610856 Ave neighs/atom = 305.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.333509826449, Press = -3.58153965620058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17311.802 -17311.802 -17394.826 -17394.826 321.31282 321.31282 31573.9 31573.9 -2002.6969 -2002.6969 40000 -17307.996 -17307.996 -17393.955 -17393.955 332.67044 332.67044 31534.104 31534.104 2419.3166 2419.3166 Loop time of 22.1518 on 1 procs for 1000 steps with 2000 atoms Performance: 3.900 ns/day, 6.153 hours/ns, 45.143 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.911 | 21.911 | 21.911 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079677 | 0.079677 | 0.079677 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14378 | 0.14378 | 0.14378 | 0.0 | 0.65 Other | | 0.01704 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611126 ave 611126 max 611126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611126 Ave neighs/atom = 305.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.246195842434, Press = -1.88538235117568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17307.996 -17307.996 -17393.955 -17393.955 332.67044 332.67044 31534.104 31534.104 2419.3166 2419.3166 41000 -17308.49 -17308.49 -17394.39 -17394.39 332.43937 332.43937 31551.191 31551.191 535.82996 535.82996 Loop time of 21.122 on 1 procs for 1000 steps with 2000 atoms Performance: 4.091 ns/day, 5.867 hours/ns, 47.344 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.896 | 20.896 | 20.896 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058386 | 0.058386 | 0.058386 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13774 | 0.13774 | 0.13774 | 0.0 | 0.65 Other | | 0.03006 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612896 ave 612896 max 612896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612896 Ave neighs/atom = 306.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.23799792477, Press = -0.8203133278162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17308.49 -17308.49 -17394.39 -17394.39 332.43937 332.43937 31551.191 31551.191 535.82996 535.82996 42000 -17309.342 -17309.342 -17395.601 -17395.601 333.83156 333.83156 31559.522 31559.522 -520.07637 -520.07637 Loop time of 23.4494 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.514 hours/ns, 42.645 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.225 | 23.225 | 23.225 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058781 | 0.058781 | 0.058781 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13026 | 0.13026 | 0.13026 | 0.0 | 0.56 Other | | 0.03505 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611774 ave 611774 max 611774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611774 Ave neighs/atom = 305.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148553065857, Press = -1.4848641508132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17309.342 -17309.342 -17395.601 -17395.601 333.83156 333.83156 31559.522 31559.522 -520.07637 -520.07637 43000 -17306.468 -17306.468 -17391.197 -17391.197 327.91139 327.91139 31556.207 31556.207 328.61071 328.61071 Loop time of 22.4743 on 1 procs for 1000 steps with 2000 atoms Performance: 3.844 ns/day, 6.243 hours/ns, 44.495 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.229 | 22.229 | 22.229 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058952 | 0.058952 | 0.058952 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 0.61 Other | | 0.04817 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611504 ave 611504 max 611504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611504 Ave neighs/atom = 305.752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.118149445857, Press = -2.11506714078378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17306.468 -17306.468 -17391.197 -17391.197 327.91139 327.91139 31556.207 31556.207 328.61071 328.61071 44000 -17311.723 -17311.723 -17398.217 -17398.217 334.73766 334.73766 31537.901 31537.901 1325.933 1325.933 Loop time of 23.9408 on 1 procs for 1000 steps with 2000 atoms Performance: 3.609 ns/day, 6.650 hours/ns, 41.770 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.682 | 23.682 | 23.682 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071298 | 0.071298 | 0.071298 | 0.0 | 0.30 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.64 Other | | 0.035 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611436 ave 611436 max 611436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611436 Ave neighs/atom = 305.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.078224138839, Press = -1.68029490306862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17311.723 -17311.723 -17398.217 -17398.217 334.73766 334.73766 31537.901 31537.901 1325.933 1325.933 45000 -17307.829 -17307.829 -17393.459 -17393.459 331.39873 331.39873 31543.676 31543.676 1412.8932 1412.8932 Loop time of 24.9415 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.094 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.651 | 24.651 | 24.651 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059051 | 0.059051 | 0.059051 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.20173 | 0.20173 | 0.20173 | 0.0 | 0.81 Other | | 0.02988 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612894 ave 612894 max 612894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612894 Ave neighs/atom = 306.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.018276984608, Press = -0.497884880435003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17307.829 -17307.829 -17393.459 -17393.459 331.39873 331.39873 31543.676 31543.676 1412.8932 1412.8932 46000 -17311.319 -17311.319 -17395.312 -17395.312 325.06027 325.06027 31584.457 31584.457 -3081.6942 -3081.6942 Loop time of 20.835 on 1 procs for 1000 steps with 2000 atoms Performance: 4.147 ns/day, 5.787 hours/ns, 47.996 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.584 | 20.584 | 20.584 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085045 | 0.085045 | 0.085045 | 0.0 | 0.41 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.72 Other | | 0.01674 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611668 ave 611668 max 611668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611668 Ave neighs/atom = 305.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.996582436918, Press = -0.904101202599376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17311.319 -17311.319 -17395.312 -17395.312 325.06027 325.06027 31584.457 31584.457 -3081.6942 -3081.6942 47000 -17306.16 -17306.16 -17394.009 -17394.009 339.98656 339.98656 31581.796 31581.796 -2602.2316 -2602.2316 Loop time of 23.1578 on 1 procs for 1000 steps with 2000 atoms Performance: 3.731 ns/day, 6.433 hours/ns, 43.182 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.841 | 22.841 | 22.841 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072332 | 0.072332 | 0.072332 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21387 | 0.21387 | 0.21387 | 0.0 | 0.92 Other | | 0.03051 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610642 ave 610642 max 610642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610642 Ave neighs/atom = 305.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.961478151224, Press = -3.00836583828403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17306.16 -17306.16 -17394.009 -17394.009 339.98656 339.98656 31581.796 31581.796 -2602.2316 -2602.2316 48000 -17309.898 -17309.898 -17395.61 -17395.61 331.71486 331.71486 31529.869 31529.869 2599.9652 2599.9652 Loop time of 19.461 on 1 procs for 1000 steps with 2000 atoms Performance: 4.440 ns/day, 5.406 hours/ns, 51.385 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.26 | 19.26 | 19.26 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059091 | 0.059091 | 0.059091 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12525 | 0.12525 | 0.12525 | 0.0 | 0.64 Other | | 0.01698 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610004 ave 610004 max 610004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610004 Ave neighs/atom = 305.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.930530153784, Press = -2.37435225161705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17309.898 -17309.898 -17395.61 -17395.61 331.71486 331.71486 31529.869 31529.869 2599.9652 2599.9652 49000 -17310.875 -17310.875 -17398.395 -17398.395 338.70899 338.70899 31533.796 31533.796 1827.2941 1827.2941 Loop time of 19.2946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.478 ns/day, 5.360 hours/ns, 51.828 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060112 | 0.060112 | 0.060112 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.65 Other | | 0.03037 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612358 ave 612358 max 612358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612358 Ave neighs/atom = 306.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85124371277, Press = -0.783577641946493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17310.875 -17310.875 -17398.395 -17398.395 338.70899 338.70899 31533.796 31533.796 1827.2941 1827.2941 50000 -17308.013 -17308.013 -17393.32 -17393.32 330.14511 330.14511 31566.819 31566.819 -996.38071 -996.38071 Loop time of 18.0972 on 1 procs for 1000 steps with 2000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.257 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.882 | 17.882 | 17.882 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059458 | 0.059458 | 0.059458 | 0.0 | 0.33 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.13835 | 0.13835 | 0.13835 | 0.0 | 0.76 Other | | 0.01704 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612160 ave 612160 max 612160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612160 Ave neighs/atom = 306.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855789380103, Press = -0.97283904083502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17308.013 -17308.013 -17393.32 -17393.32 330.14511 330.14511 31566.819 31566.819 -996.38071 -996.38071 51000 -17310.049 -17310.049 -17395.568 -17395.568 330.96687 330.96687 31560.078 31560.078 -639.43647 -639.43647 Loop time of 20.5555 on 1 procs for 1000 steps with 2000 atoms Performance: 4.203 ns/day, 5.710 hours/ns, 48.649 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.328 | 20.328 | 20.328 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072441 | 0.072441 | 0.072441 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.138 | 0.138 | 0.138 | 0.0 | 0.67 Other | | 0.01725 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611128 ave 611128 max 611128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611128 Ave neighs/atom = 305.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.802457222886, Press = -1.6902315992493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17310.049 -17310.049 -17395.568 -17395.568 330.96687 330.96687 31560.078 31560.078 -639.43647 -639.43647 52000 -17303.985 -17303.985 -17393.487 -17393.487 346.381 346.381 31561.243 31561.243 -277.89914 -277.89914 Loop time of 17.9882 on 1 procs for 1000 steps with 2000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.592 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.786 | 17.786 | 17.786 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059099 | 0.059099 | 0.059099 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.70 Other | | 0.01751 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611304 ave 611304 max 611304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611304 Ave neighs/atom = 305.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.839637478671, Press = -2.08496518957072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17303.985 -17303.985 -17393.487 -17393.487 346.381 346.381 31561.243 31561.243 -277.89914 -277.89914 53000 -17309.228 -17309.228 -17395.173 -17395.173 332.61566 332.61566 31541.732 31541.732 1416.262 1416.262 Loop time of 24.8569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.230 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.611 | 24.611 | 24.611 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078028 | 0.078028 | 0.078028 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.61 Other | | 0.0172 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611326 ave 611326 max 611326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611326 Ave neighs/atom = 305.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.871695739087, Press = -1.50517937661688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17309.228 -17309.228 -17395.173 -17395.173 332.61566 332.61566 31541.732 31541.732 1416.262 1416.262 54000 -17309.62 -17309.62 -17395.211 -17395.211 331.24666 331.24666 31558.303 31558.303 -263.8267 -263.8267 Loop time of 18.8421 on 1 procs for 1000 steps with 2000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.073 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058482 | 0.058482 | 0.058482 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1329 | 0.1329 | 0.1329 | 0.0 | 0.71 Other | | 0.01704 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611890 ave 611890 max 611890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611890 Ave neighs/atom = 305.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.930450638671, Press = -0.353539949946499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17309.62 -17309.62 -17395.211 -17395.211 331.24666 331.24666 31558.303 31558.303 -263.8267 -263.8267 55000 -17303.16 -17303.16 -17390.542 -17390.542 338.17621 338.17621 31613.104 31613.104 -5431.0683 -5431.0683 Loop time of 18.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 4.669 ns/day, 5.141 hours/ns, 54.037 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.257 | 18.257 | 18.257 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076049 | 0.076049 | 0.076049 | 0.0 | 0.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.85 Other | | 0.01664 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612152 ave 612152 max 612152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612152 Ave neighs/atom = 306.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.948518558039, Press = -1.77298006987879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17303.16 -17303.16 -17390.542 -17390.542 338.17621 338.17621 31613.104 31613.104 -5431.0683 -5431.0683 56000 -17309.456 -17309.456 -17394.722 -17394.722 329.98686 329.98686 31544.796 31544.796 1167.5623 1167.5623 Loop time of 19.1533 on 1 procs for 1000 steps with 2000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.210 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.948 | 18.948 | 18.948 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060065 | 0.060065 | 0.060065 | 0.0 | 0.31 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.67 Other | | 0.01752 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609048 ave 609048 max 609048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609048 Ave neighs/atom = 304.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.98189329207, Press = -2.49146382582461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17309.456 -17309.456 -17394.722 -17394.722 329.98686 329.98686 31544.796 31544.796 1167.5623 1167.5623 57000 -17306.02 -17306.02 -17394.039 -17394.039 340.64257 340.64257 31532.855 31532.855 2460.7973 2460.7973 Loop time of 18.5923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.786 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.377 | 18.377 | 18.377 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063789 | 0.063789 | 0.063789 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.72 Other | | 0.01697 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612270 ave 612270 max 612270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612270 Ave neighs/atom = 306.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.99880923466, Press = -0.681514778849922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17306.02 -17306.02 -17394.039 -17394.039 340.64257 340.64257 31532.855 31532.855 2460.7973 2460.7973 58000 -17314.129 -17314.129 -17397.392 -17397.392 322.23632 322.23632 31566.978 31566.978 -1579.3256 -1579.3256 Loop time of 21.7368 on 1 procs for 1000 steps with 2000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.005 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.483 | 21.483 | 21.483 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072476 | 0.072476 | 0.072476 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.76 Other | | 0.01715 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612454 ave 612454 max 612454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612454 Ave neighs/atom = 306.227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.955773167114, Press = -0.385196222706615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17314.129 -17314.129 -17397.392 -17397.392 322.23632 322.23632 31566.978 31566.978 -1579.3256 -1579.3256 59000 -17306.798 -17306.798 -17392.991 -17392.991 333.57568 333.57568 31578.462 31578.462 -2146.2732 -2146.2732 Loop time of 24.7794 on 1 procs for 1000 steps with 2000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.356 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.489 | 24.489 | 24.489 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.44 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.16313 | 0.16313 | 0.16313 | 0.0 | 0.66 Other | | 0.0169 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611608 ave 611608 max 611608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611608 Ave neighs/atom = 305.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.926701450458, Press = -1.88180861277805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17306.798 -17306.798 -17392.991 -17392.991 333.57568 333.57568 31578.462 31578.462 -2146.2732 -2146.2732 60000 -17308.992 -17308.992 -17394.733 -17394.733 331.82344 331.82344 31531.738 31531.738 2459.0847 2459.0847 Loop time of 29.4038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.938 ns/day, 8.168 hours/ns, 34.009 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.132 | 29.132 | 29.132 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083402 | 0.083402 | 0.083402 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17119 | 0.17119 | 0.17119 | 0.0 | 0.58 Other | | 0.01703 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611158 ave 611158 max 611158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611158 Ave neighs/atom = 305.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.92837896052, Press = -1.46049025483533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17308.992 -17308.992 -17394.733 -17394.733 331.82344 331.82344 31531.738 31531.738 2459.0847 2459.0847 61000 -17305.816 -17305.816 -17393.432 -17393.432 339.08319 339.08319 31543.509 31543.509 1558.6461 1558.6461 Loop time of 28.8499 on 1 procs for 1000 steps with 2000 atoms Performance: 2.995 ns/day, 8.014 hours/ns, 34.662 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.468 | 28.468 | 28.468 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16458 | 0.16458 | 0.16458 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19062 | 0.19062 | 0.19062 | 0.0 | 0.66 Other | | 0.02691 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612778 ave 612778 max 612778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612778 Ave neighs/atom = 306.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.959211138235, Press = -0.216681384268606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17305.816 -17305.816 -17393.432 -17393.432 339.08319 339.08319 31543.509 31543.509 1558.6461 1558.6461 62000 -17311.044 -17311.044 -17395.517 -17395.517 326.91741 326.91741 31606.677 31606.677 -5487.7527 -5487.7527 Loop time of 31.691 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.803 hours/ns, 31.555 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.365 | 31.365 | 31.365 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065928 | 0.065928 | 0.065928 | 0.0 | 0.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21678 | 0.21678 | 0.21678 | 0.0 | 0.68 Other | | 0.04328 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612468 ave 612468 max 612468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612468 Ave neighs/atom = 306.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.994772313208, Press = -0.913649216027044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17311.044 -17311.044 -17395.517 -17395.517 326.91741 326.91741 31606.677 31606.677 -5487.7527 -5487.7527 63000 -17306.735 -17306.735 -17394.058 -17394.058 337.9479 337.9479 31564.433 31564.433 -809.83203 -809.83203 Loop time of 29.695 on 1 procs for 1000 steps with 2000 atoms Performance: 2.910 ns/day, 8.249 hours/ns, 33.676 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.363 | 29.363 | 29.363 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086792 | 0.086792 | 0.086792 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22824 | 0.22824 | 0.22824 | 0.0 | 0.77 Other | | 0.01722 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609758 ave 609758 max 609758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609758 Ave neighs/atom = 304.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.966018929799, Press = -2.44829832344141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17306.735 -17306.735 -17394.058 -17394.058 337.9479 337.9479 31564.433 31564.433 -809.83203 -809.83203 64000 -17309.405 -17309.405 -17394.749 -17394.749 330.28904 330.28904 31541.827 31541.827 1401.2199 1401.2199 Loop time of 31.7099 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.536 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.307 | 31.307 | 31.307 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.35 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.22945 | 0.22945 | 0.22945 | 0.0 | 0.72 Other | | 0.06362 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611584 ave 611584 max 611584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611584 Ave neighs/atom = 305.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.95885579938, Press = -0.990359171469516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17309.405 -17309.405 -17394.749 -17394.749 330.28904 330.28904 31541.827 31541.827 1401.2199 1401.2199 65000 -17302.729 -17302.729 -17393.293 -17393.293 350.49215 350.49215 31560.091 31560.091 -215.05693 -215.05693 Loop time of 22.2679 on 1 procs for 1000 steps with 2000 atoms Performance: 3.880 ns/day, 6.186 hours/ns, 44.908 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.007 | 22.007 | 22.007 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065561 | 0.065561 | 0.065561 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.17786 | 0.17786 | 0.17786 | 0.0 | 0.80 Other | | 0.01758 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612868 ave 612868 max 612868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612868 Ave neighs/atom = 306.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.991856356146, Press = -0.843538628431174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17302.729 -17302.729 -17393.293 -17393.293 350.49215 350.49215 31560.091 31560.091 -215.05693 -215.05693 66000 -17310.268 -17310.268 -17395.138 -17395.138 328.45551 328.45551 31570.199 31570.199 -1543.8071 -1543.8071 Loop time of 17.3647 on 1 procs for 1000 steps with 2000 atoms Performance: 4.976 ns/day, 4.824 hours/ns, 57.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.161 | 17.161 | 17.161 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.72 Other | | 0.01714 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611258 ave 611258 max 611258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611258 Ave neighs/atom = 305.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.013238240382, Press = -0.863574642805724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17310.268 -17310.268 -17395.138 -17395.138 328.45551 328.45551 31570.199 31570.199 -1543.8071 -1543.8071 67000 -17306.739 -17306.739 -17395.035 -17395.035 341.71391 341.71391 31565.695 31565.695 -1113.7985 -1113.7985 Loop time of 18.7308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.388 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064606 | 0.064606 | 0.064606 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.74 Other | | 0.01719 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611454 ave 611454 max 611454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611454 Ave neighs/atom = 305.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.995185494968, Press = -2.1080553372479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17306.739 -17306.739 -17395.035 -17395.035 341.71391 341.71391 31565.695 31565.695 -1113.7985 -1113.7985 68000 -17307.451 -17307.451 -17394.418 -17394.418 336.57183 336.57183 31521.335 31521.335 3773.8172 3773.8172 Loop time of 18.2825 on 1 procs for 1000 steps with 2000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.697 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.078 | 18.078 | 18.078 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059888 | 0.059888 | 0.059888 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.70 Other | | 0.01757 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611100 ave 611100 max 611100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611100 Ave neighs/atom = 305.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.957812638142, Press = -1.1938640569676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17307.451 -17307.451 -17394.418 -17394.418 336.57183 336.57183 31521.335 31521.335 3773.8172 3773.8172 69000 -17309.604 -17309.604 -17396.142 -17396.142 334.91242 334.91242 31542.404 31542.404 1207.9231 1207.9231 Loop time of 18.0189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.795 ns/day, 5.005 hours/ns, 55.497 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.783 | 17.783 | 17.783 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059187 | 0.059187 | 0.059187 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1463 | 0.1463 | 0.1463 | 0.0 | 0.81 Other | | 0.03002 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613718 ave 613718 max 613718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613718 Ave neighs/atom = 306.859 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935017265262, Press = -0.140375107018731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17309.604 -17309.604 -17396.142 -17396.142 334.91242 334.91242 31542.404 31542.404 1207.9231 1207.9231 70000 -17307.308 -17307.308 -17393.187 -17393.187 332.35782 332.35782 31570.779 31570.779 -1365.2493 -1365.2493 Loop time of 17.8222 on 1 procs for 1000 steps with 2000 atoms Performance: 4.848 ns/day, 4.951 hours/ns, 56.110 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.621 | 17.621 | 17.621 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05879 | 0.05879 | 0.05879 | 0.0 | 0.33 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.70 Other | | 0.01722 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611798 ave 611798 max 611798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611798 Ave neighs/atom = 305.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.90736080028, Press = -0.593277412714997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17307.308 -17307.308 -17393.187 -17393.187 332.35782 332.35782 31570.779 31570.779 -1365.2493 -1365.2493 71000 -17308.185 -17308.185 -17393.393 -17393.393 329.76258 329.76258 31567.229 31567.229 -1140.6293 -1140.6293 Loop time of 19.7503 on 1 procs for 1000 steps with 2000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.632 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.523 | 19.523 | 19.523 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060144 | 0.060144 | 0.060144 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.76 Other | | 0.01676 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611728 ave 611728 max 611728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611728 Ave neighs/atom = 305.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.910167874019, Press = -1.28260702948367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17308.185 -17308.185 -17393.393 -17393.393 329.76258 329.76258 31567.229 31567.229 -1140.6293 -1140.6293 72000 -17312.565 -17312.565 -17395.996 -17395.996 322.88636 322.88636 31552.862 31552.862 47.571158 47.571158 Loop time of 20.497 on 1 procs for 1000 steps with 2000 atoms Performance: 4.215 ns/day, 5.694 hours/ns, 48.788 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.203 | 20.203 | 20.203 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071687 | 0.071687 | 0.071687 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17643 | 0.17643 | 0.17643 | 0.0 | 0.86 Other | | 0.04613 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611226 ave 611226 max 611226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611226 Ave neighs/atom = 305.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879885515925, Press = -1.1952539204294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17312.565 -17312.565 -17395.996 -17395.996 322.88636 322.88636 31552.862 31552.862 47.571158 47.571158 73000 -17306.793 -17306.793 -17393.065 -17393.065 333.88341 333.88341 31550.017 31550.017 860.14679 860.14679 Loop time of 17.7168 on 1 procs for 1000 steps with 2000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.444 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.518 | 17.518 | 17.518 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058439 | 0.058439 | 0.058439 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.70 Other | | 0.01678 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612046 ave 612046 max 612046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612046 Ave neighs/atom = 306.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.836041573132, Press = -1.09075231285659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17306.793 -17306.793 -17393.065 -17393.065 333.88341 333.88341 31550.017 31550.017 860.14679 860.14679 74000 -17309.668 -17309.668 -17395.109 -17395.109 330.66477 330.66477 31551.436 31551.436 345.93385 345.93385 Loop time of 18.6155 on 1 procs for 1000 steps with 2000 atoms Performance: 4.641 ns/day, 5.171 hours/ns, 53.719 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.388 | 18.388 | 18.388 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059248 | 0.059248 | 0.059248 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.81 Other | | 0.0168 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612218 ave 612218 max 612218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612218 Ave neighs/atom = 306.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.840238402961, Press = -0.717591396176203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17309.668 -17309.668 -17395.109 -17395.109 330.66477 330.66477 31551.436 31551.436 345.93385 345.93385 75000 -17309.48 -17309.48 -17392.665 -17392.665 321.9337 321.9337 31557.387 31557.387 62.221204 62.221204 Loop time of 17.5542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.966 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.35 | 17.35 | 17.35 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062045 | 0.062045 | 0.062045 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12473 | 0.12473 | 0.12473 | 0.0 | 0.71 Other | | 0.01703 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612346 ave 612346 max 612346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612346 Ave neighs/atom = 306.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873582890985, Press = -1.04179071473077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17309.48 -17309.48 -17392.665 -17392.665 321.9337 321.9337 31557.387 31557.387 62.221204 62.221204 76000 -17304.948 -17304.948 -17393.049 -17393.049 340.95973 340.95973 31545.132 31545.132 1460.4666 1460.4666 Loop time of 17.5289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.049 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.327 | 17.327 | 17.327 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059282 | 0.059282 | 0.059282 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12511 | 0.12511 | 0.12511 | 0.0 | 0.71 Other | | 0.01706 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611716 ave 611716 max 611716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611716 Ave neighs/atom = 305.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.889222689775, Press = -1.06094535977024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17304.948 -17304.948 -17393.049 -17393.049 340.95973 340.95973 31545.132 31545.132 1460.4666 1460.4666 77000 -17310.683 -17310.683 -17397.173 -17397.173 334.7255 334.7255 31540.971 31540.971 1261.3397 1261.3397 Loop time of 17.7477 on 1 procs for 1000 steps with 2000 atoms Performance: 4.868 ns/day, 4.930 hours/ns, 56.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.544 | 17.544 | 17.544 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060251 | 0.060251 | 0.060251 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12589 | 0.12589 | 0.12589 | 0.0 | 0.71 Other | | 0.01732 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612640 ave 612640 max 612640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612640 Ave neighs/atom = 306.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.88999389015, Press = -0.0643357835924515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17310.683 -17310.683 -17397.173 -17397.173 334.7255 334.7255 31540.971 31540.971 1261.3397 1261.3397 78000 -17306.753 -17306.753 -17393.473 -17393.473 335.61528 335.61528 31596.383 31596.383 -3986.6069 -3986.6069 Loop time of 16.9164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.107 ns/day, 4.699 hours/ns, 59.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.72 | 16.72 | 16.72 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057712 | 0.057712 | 0.057712 | 0.0 | 0.34 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.72 Other | | 0.01647 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612606 ave 612606 max 612606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612606 Ave neighs/atom = 306.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.857913382102, Press = -0.907522704871396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17306.753 -17306.753 -17393.473 -17393.473 335.61528 335.61528 31596.383 31596.383 -3986.6069 -3986.6069 79000 -17311.708 -17311.708 -17396.996 -17396.996 330.07413 330.07413 31553.769 31553.769 -107.42813 -107.42813 Loop time of 17.6436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.897 ns/day, 4.901 hours/ns, 56.678 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.438 | 17.438 | 17.438 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063066 | 0.063066 | 0.063066 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.71 Other | | 0.01714 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610670 ave 610670 max 610670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610670 Ave neighs/atom = 305.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.851024980873, Press = -1.88209309558007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17311.708 -17311.708 -17396.996 -17396.996 330.07413 330.07413 31553.769 31553.769 -107.42813 -107.42813 80000 -17308.018 -17308.018 -17393.785 -17393.785 331.92642 331.92642 31541.287 31541.287 1702.4839 1702.4839 Loop time of 17.3669 on 1 procs for 1000 steps with 2000 atoms Performance: 4.975 ns/day, 4.824 hours/ns, 57.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.167 | 17.167 | 17.167 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058635 | 0.058635 | 0.058635 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.72 Other | | 0.01705 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611952 ave 611952 max 611952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611952 Ave neighs/atom = 305.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838616973874, Press = -1.03500031967929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17308.018 -17308.018 -17393.785 -17393.785 331.92642 331.92642 31541.287 31541.287 1702.4839 1702.4839 81000 -17312.179 -17312.179 -17396.466 -17396.466 326.1994 326.1994 31552.982 31552.982 50.474381 50.474381 Loop time of 17.6493 on 1 procs for 1000 steps with 2000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.446 | 17.446 | 17.446 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059921 | 0.059921 | 0.059921 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.72 Other | | 0.01731 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612384 ave 612384 max 612384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612384 Ave neighs/atom = 306.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.835108024148, Press = -0.755164609414732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17312.179 -17312.179 -17396.466 -17396.466 326.1994 326.1994 31552.982 31552.982 50.474381 50.474381 82000 -17307.778 -17307.778 -17394.047 -17394.047 333.86971 333.86971 31553.689 31553.689 371.28303 371.28303 Loop time of 17.139 on 1 procs for 1000 steps with 2000 atoms Performance: 5.041 ns/day, 4.761 hours/ns, 58.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.942 | 16.942 | 16.942 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058331 | 0.058331 | 0.058331 | 0.0 | 0.34 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.71 Other | | 0.01653 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612276 ave 612276 max 612276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612276 Ave neighs/atom = 306.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816167252839, Press = -0.875489560210677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17307.778 -17307.778 -17394.047 -17394.047 333.86971 333.86971 31553.689 31553.689 371.28303 371.28303 83000 -17307.112 -17307.112 -17393.676 -17393.676 335.01297 335.01297 31555.847 31555.847 197.01022 197.01022 Loop time of 17.0763 on 1 procs for 1000 steps with 2000 atoms Performance: 5.060 ns/day, 4.743 hours/ns, 58.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.879 | 16.879 | 16.879 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057707 | 0.057707 | 0.057707 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.72 Other | | 0.01676 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612194 ave 612194 max 612194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612194 Ave neighs/atom = 306.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.789816411616, Press = -0.49094954153391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17307.112 -17307.112 -17393.676 -17393.676 335.01297 335.01297 31555.847 31555.847 197.01022 197.01022 84000 -17307.384 -17307.384 -17394.83 -17394.83 338.42405 338.42405 31583.151 31583.151 -2799.96 -2799.96 Loop time of 17.3972 on 1 procs for 1000 steps with 2000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.196 | 17.196 | 17.196 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058941 | 0.058941 | 0.058941 | 0.0 | 0.34 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.72 Other | | 0.01681 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611918 ave 611918 max 611918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611918 Ave neighs/atom = 305.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828671920109, Press = -1.26155207494312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17307.384 -17307.384 -17394.83 -17394.83 338.42405 338.42405 31583.151 31583.151 -2799.96 -2799.96 85000 -17305.891 -17305.891 -17392.659 -17392.659 335.80196 335.80196 31537.268 31537.268 2183.2455 2183.2455 Loop time of 16.904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.111 ns/day, 4.696 hours/ns, 59.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.708 | 16.708 | 16.708 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057872 | 0.057872 | 0.057872 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.72 Other | | 0.01644 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611260 ave 611260 max 611260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611260 Ave neighs/atom = 305.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.847631067306, Press = -1.49437779548483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17305.891 -17305.891 -17392.659 -17392.659 335.80196 335.80196 31537.268 31537.268 2183.2455 2183.2455 86000 -17308.815 -17308.815 -17393.927 -17393.927 329.39367 329.39367 31534.586 31534.586 2253.0118 2253.0118 Loop time of 17.1252 on 1 procs for 1000 steps with 2000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.928 | 16.928 | 16.928 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058104 | 0.058104 | 0.058104 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 0.72 Other | | 0.01658 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612180 ave 612180 max 612180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612180 Ave neighs/atom = 306.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.867945686849, Press = -0.334557168227302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17308.815 -17308.815 -17393.927 -17393.927 329.39367 329.39367 31534.586 31534.586 2253.0118 2253.0118 87000 -17306.516 -17306.516 -17394.122 -17394.122 339.04388 339.04388 31581.509 31581.509 -2640.0143 -2640.0143 Loop time of 17.3782 on 1 procs for 1000 steps with 2000 atoms Performance: 4.972 ns/day, 4.827 hours/ns, 57.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.178 | 17.178 | 17.178 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058812 | 0.058812 | 0.058812 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12449 | 0.12449 | 0.12449 | 0.0 | 0.72 Other | | 0.01723 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612464 ave 612464 max 612464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612464 Ave neighs/atom = 306.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.879536056581, Press = -0.694385354738365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17306.516 -17306.516 -17394.122 -17394.122 339.04388 339.04388 31581.509 31581.509 -2640.0143 -2640.0143 88000 -17308.654 -17308.654 -17394.838 -17394.838 333.54451 333.54451 31565.563 31565.563 -1012.0638 -1012.0638 Loop time of 17.2394 on 1 procs for 1000 steps with 2000 atoms Performance: 5.012 ns/day, 4.789 hours/ns, 58.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.04 | 17.04 | 17.04 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058544 | 0.058544 | 0.058544 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.72 Other | | 0.01682 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610608 ave 610608 max 610608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610608 Ave neighs/atom = 305.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.927006764063, Press = -1.37892975607798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17308.654 -17308.654 -17394.838 -17394.838 333.54451 333.54451 31565.563 31565.563 -1012.0638 -1012.0638 89000 -17302.925 -17302.925 -17390.44 -17390.44 338.69228 338.69228 31551.176 31551.176 975.21895 975.21895 Loop time of 17.5425 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.341 | 17.341 | 17.341 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059392 | 0.059392 | 0.059392 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12542 | 0.12542 | 0.12542 | 0.0 | 0.71 Other | | 0.0171 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611426 ave 611426 max 611426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611426 Ave neighs/atom = 305.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.941532385216, Press = -0.929065436532816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17302.925 -17302.925 -17390.44 -17390.44 338.69228 338.69228 31551.176 31551.176 975.21895 975.21895 90000 -17308.673 -17308.673 -17394.875 -17394.875 333.61009 333.61009 31561.625 31561.625 -632.70645 -632.70645 Loop time of 17.1365 on 1 procs for 1000 steps with 2000 atoms Performance: 5.042 ns/day, 4.760 hours/ns, 58.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.938 | 16.938 | 16.938 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058278 | 0.058278 | 0.058278 | 0.0 | 0.34 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.72 Other | | 0.01658 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611870 ave 611870 max 611870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611870 Ave neighs/atom = 305.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.976741201459, Press = -0.595332210599448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17308.673 -17308.673 -17394.875 -17394.875 333.61009 333.61009 31561.625 31561.625 -632.70645 -632.70645 91000 -17303.577 -17303.577 -17391.91 -17391.91 341.85905 341.85905 31582.664 31582.664 -2364.0861 -2364.0861 Loop time of 17.2559 on 1 procs for 1000 steps with 2000 atoms Performance: 5.007 ns/day, 4.793 hours/ns, 57.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.057 | 17.057 | 17.057 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058224 | 0.058224 | 0.058224 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.72 Other | | 0.01697 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611964 ave 611964 max 611964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611964 Ave neighs/atom = 305.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.995436122491, Press = -1.00329782564803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17303.577 -17303.577 -17391.91 -17391.91 341.85905 341.85905 31582.664 31582.664 -2364.0861 -2364.0861 92000 -17309.891 -17309.891 -17396.4 -17396.4 334.79837 334.79837 31556.063 31556.063 -172.79195 -172.79195 Loop time of 16.8238 on 1 procs for 1000 steps with 2000 atoms Performance: 5.136 ns/day, 4.673 hours/ns, 59.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.629 | 16.629 | 16.629 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057718 | 0.057718 | 0.057718 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.72 Other | | 0.01638 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610366 ave 610366 max 610366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610366 Ave neighs/atom = 305.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.022761895653, Press = -1.98299894960318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17309.891 -17309.891 -17396.4 -17396.4 334.79837 334.79837 31556.063 31556.063 -172.79195 -172.79195 93000 -17309.968 -17309.968 -17396.209 -17396.209 333.76137 333.76137 31512.843 31512.843 4261.1876 4261.1876 Loop time of 16.9507 on 1 procs for 1000 steps with 2000 atoms Performance: 5.097 ns/day, 4.709 hours/ns, 58.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.754 | 16.754 | 16.754 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057739 | 0.057739 | 0.057739 | 0.0 | 0.34 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.72 Other | | 0.01667 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612434 ave 612434 max 612434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612434 Ave neighs/atom = 306.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.047009361473, Press = -0.691127508698326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17309.968 -17309.968 -17396.209 -17396.209 333.76137 333.76137 31512.843 31512.843 4261.1876 4261.1876 94000 -17305.564 -17305.564 -17392.029 -17392.029 334.62946 334.62946 31558.072 31558.072 229.22794 229.22794 Loop time of 17.5219 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.319 | 17.319 | 17.319 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059513 | 0.059513 | 0.059513 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.72 Other | | 0.01714 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613670 ave 613670 max 613670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613670 Ave neighs/atom = 306.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.059258419139, Press = -0.348674504243557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17305.564 -17305.564 -17392.029 -17392.029 334.62946 334.62946 31558.072 31558.072 229.22794 229.22794 95000 -17308.575 -17308.575 -17396.636 -17396.636 340.80467 340.80467 31574.722 31574.722 -2236.6331 -2236.6331 Loop time of 17.239 on 1 procs for 1000 steps with 2000 atoms Performance: 5.012 ns/day, 4.789 hours/ns, 58.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.04 | 17.04 | 17.04 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05868 | 0.05868 | 0.05868 | 0.0 | 0.34 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.72 Other | | 0.01669 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612376 ave 612376 max 612376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612376 Ave neighs/atom = 306.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.051448514497, Press = -0.733414107929131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17308.575 -17308.575 -17396.636 -17396.636 340.80467 340.80467 31574.722 31574.722 -2236.6331 -2236.6331 96000 -17308.516 -17308.516 -17394.4 -17394.4 332.37957 332.37957 31565.762 31565.762 -873.56057 -873.56057 Loop time of 17.3895 on 1 procs for 1000 steps with 2000 atoms Performance: 4.969 ns/day, 4.830 hours/ns, 57.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.189 | 17.189 | 17.189 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058735 | 0.058735 | 0.058735 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12443 | 0.12443 | 0.12443 | 0.0 | 0.72 Other | | 0.01697 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610892 ave 610892 max 610892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610892 Ave neighs/atom = 305.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.054713301887, Press = -1.30860747325641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17308.516 -17308.516 -17394.4 -17394.4 332.37957 332.37957 31565.762 31565.762 -873.56057 -873.56057 97000 -17309.316 -17309.316 -17396.27 -17396.27 336.52019 336.52019 31522.96 31522.96 3197.2957 3197.2957 Loop time of 17.2313 on 1 procs for 1000 steps with 2000 atoms Performance: 5.014 ns/day, 4.786 hours/ns, 58.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.033 | 17.033 | 17.033 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058404 | 0.058404 | 0.058404 | 0.0 | 0.34 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.72 Other | | 0.01667 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611998 ave 611998 max 611998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611998 Ave neighs/atom = 305.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.027756419964, Press = -0.900401216951097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17309.316 -17309.316 -17396.27 -17396.27 336.52019 336.52019 31522.96 31522.96 3197.2957 3197.2957 98000 -17311.359 -17311.359 -17396.347 -17396.347 328.91226 328.91226 31542.339 31542.339 1258.2806 1258.2806 Loop time of 16.9786 on 1 procs for 1000 steps with 2000 atoms Performance: 5.089 ns/day, 4.716 hours/ns, 58.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.78 | 16.78 | 16.78 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058182 | 0.058182 | 0.058182 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.73 Other | | 0.01663 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613400 ave 613400 max 613400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613400 Ave neighs/atom = 306.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 31556.2953271213 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0