# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1555768325924873*${_u_distance} variable latticeconst_converted equal 3.1555768325924873*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15557683259249 Lattice spacing in x,y,z = 3.15558 3.15558 3.15558 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000324965 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * W 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) = 5.805 | 5.805 | 5.805 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 29.6928 on 1 procs for 1000 steps with 2000 atoms Performance: 2.910 ns/day, 8.248 hours/ns, 33.678 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.357 | 29.357 | 29.357 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0612 | 0.0612 | 0.0612 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26162 | 0.26162 | 0.26162 | 0.0 | 0.88 Other | | 0.01278 | | | 0.04 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17307.111 -17307.111 -17396.072 -17396.072 344.28988 344.28988 31536.252 31536.252 2097.4365 2097.4365 2000 -17308.357 -17308.357 -17394.523 -17394.523 333.47035 333.47035 31560.892 31560.892 -504.60703 -504.60703 Loop time of 28.0437 on 1 procs for 1000 steps with 2000 atoms Performance: 3.081 ns/day, 7.790 hours/ns, 35.659 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.737 | 27.737 | 27.737 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17281 | 0.17281 | 0.17281 | 0.0 | 0.62 Other | | 0.01295 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613202 ave 613202 max 613202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613202 Ave neighs/atom = 306.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17308.357 -17308.357 -17394.523 -17394.523 333.47035 333.47035 31560.892 31560.892 -504.60703 -504.60703 3000 -17310.921 -17310.921 -17396.791 -17396.791 332.32223 332.32223 31574.72 31574.72 -2136.0507 -2136.0507 Loop time of 29.3112 on 1 procs for 1000 steps with 2000 atoms Performance: 2.948 ns/day, 8.142 hours/ns, 34.117 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.995 | 28.995 | 28.995 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.62 Other | | 0.03283 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610620 ave 610620 max 610620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610620 Ave neighs/atom = 305.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17310.921 -17310.921 -17396.791 -17396.791 332.32223 332.32223 31574.72 31574.72 -2136.0507 -2136.0507 4000 -17305.444 -17305.444 -17393.325 -17393.325 340.10755 340.10755 31538.431 31538.431 2029.0807 2029.0807 Loop time of 28.732 on 1 procs for 1000 steps with 2000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.804 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.424 | 28.424 | 28.424 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17402 | 0.17402 | 0.17402 | 0.0 | 0.61 Other | | 0.01287 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611344 ave 611344 max 611344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611344 Ave neighs/atom = 305.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17305.444 -17305.444 -17393.325 -17393.325 340.10755 340.10755 31538.431 31538.431 2029.0807 2029.0807 5000 -17310.581 -17310.581 -17395.035 -17395.035 326.84544 326.84544 31537.074 31537.074 1949.2487 1949.2487 Loop time of 29.981 on 1 procs for 1000 steps with 2000 atoms Performance: 2.882 ns/day, 8.328 hours/ns, 33.354 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.644 | 29.644 | 29.644 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05975 | 0.05975 | 0.05975 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23207 | 0.23207 | 0.23207 | 0.0 | 0.77 Other | | 0.04556 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612184 ave 612184 max 612184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612184 Ave neighs/atom = 306.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 327.114797014028, Press = 23.0607936502836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17310.581 -17310.581 -17395.035 -17395.035 326.84544 326.84544 31537.074 31537.074 1949.2487 1949.2487 6000 -17309.056 -17309.056 -17392.994 -17392.994 324.84952 324.84952 31599.173 31599.173 -4349.3439 -4349.3439 Loop time of 29.6829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.911 ns/day, 8.245 hours/ns, 33.689 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.378 | 29.378 | 29.378 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080914 | 0.080914 | 0.080914 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21132 | 0.21132 | 0.21132 | 0.0 | 0.71 Other | | 0.01283 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613138 ave 613138 max 613138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613138 Ave neighs/atom = 306.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.66596240307, Press = -30.8830927087474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17309.056 -17309.056 -17392.994 -17392.994 324.84952 324.84952 31599.173 31599.173 -4349.3439 -4349.3439 7000 -17311.519 -17311.519 -17398.403 -17398.403 336.25012 336.25012 31558.835 31558.835 -761.77357 -761.77357 Loop time of 28.3354 on 1 procs for 1000 steps with 2000 atoms Performance: 3.049 ns/day, 7.871 hours/ns, 35.292 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.916 | 27.916 | 27.916 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16108 | 0.16108 | 0.16108 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20549 | 0.20549 | 0.20549 | 0.0 | 0.73 Other | | 0.0529 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610036 ave 610036 max 610036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610036 Ave neighs/atom = 305.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.068209755821, Press = -52.2352295886413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17311.519 -17311.519 -17398.403 -17398.403 336.25012 336.25012 31558.835 31558.835 -761.77357 -761.77357 8000 -17306.039 -17306.039 -17394.153 -17394.153 341.00958 341.00958 31536.604 31536.604 2130.3185 2130.3185 Loop time of 27.4639 on 1 procs for 1000 steps with 2000 atoms Performance: 3.146 ns/day, 7.629 hours/ns, 36.411 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.113 | 27.113 | 27.113 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081445 | 0.081445 | 0.081445 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25657 | 0.25657 | 0.25657 | 0.0 | 0.93 Other | | 0.01324 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611812 ave 611812 max 611812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611812 Ave neighs/atom = 305.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.513941830068, Press = -17.6541890581762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17306.039 -17306.039 -17394.153 -17394.153 341.00958 341.00958 31536.604 31536.604 2130.3185 2130.3185 9000 -17310.445 -17310.445 -17393.954 -17393.954 323.18692 323.18692 31557.47 31557.47 -63.709148 -63.709148 Loop time of 27.9815 on 1 procs for 1000 steps with 2000 atoms Performance: 3.088 ns/day, 7.773 hours/ns, 35.738 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.719 | 27.719 | 27.719 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083244 | 0.083244 | 0.083244 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16609 | 0.16609 | 0.16609 | 0.0 | 0.59 Other | | 0.01298 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612608 ave 612608 max 612608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612608 Ave neighs/atom = 306.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.931022601657, Press = -3.71022224841969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17310.445 -17310.445 -17393.954 -17393.954 323.18692 323.18692 31557.47 31557.47 -63.709148 -63.709148 10000 -17310.956 -17310.956 -17394.025 -17394.025 321.48457 321.48457 31580.013 31580.013 -2532.538 -2532.538 Loop time of 26.1535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.304 ns/day, 7.265 hours/ns, 38.236 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.782 | 25.782 | 25.782 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19573 | 0.19573 | 0.19573 | 0.0 | 0.75 Other | | 0.05511 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612280 ave 612280 max 612280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612280 Ave neighs/atom = 306.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.022469803677, Press = -13.4943223239976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17310.956 -17310.956 -17394.025 -17394.025 321.48457 321.48457 31580.013 31580.013 -2532.538 -2532.538 11000 -17305.272 -17305.272 -17391.524 -17391.524 333.804 333.804 31559.145 31559.145 141.62432 141.62432 Loop time of 26.4454 on 1 procs for 1000 steps with 2000 atoms Performance: 3.267 ns/day, 7.346 hours/ns, 37.814 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.245 | 26.245 | 26.245 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040964 | 0.040964 | 0.040964 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14621 | 0.14621 | 0.14621 | 0.0 | 0.55 Other | | 0.01286 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610890 ave 610890 max 610890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610890 Ave neighs/atom = 305.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.550168344988, Press = -18.3677475688189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17305.272 -17305.272 -17391.524 -17391.524 333.804 333.804 31559.145 31559.145 141.62432 141.62432 12000 -17311.136 -17311.136 -17398.002 -17398.002 336.17861 336.17861 31510.857 31510.857 4329.5307 4329.5307 Loop time of 26.7222 on 1 procs for 1000 steps with 2000 atoms Performance: 3.233 ns/day, 7.423 hours/ns, 37.422 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.382 | 26.382 | 26.382 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20614 | 0.20614 | 0.20614 | 0.0 | 0.77 Other | | 0.03281 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611816 ave 611816 max 611816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611816 Ave neighs/atom = 305.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.529032373587, Press = -7.74999528201417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17311.136 -17311.136 -17398.002 -17398.002 336.17861 336.17861 31510.857 31510.857 4329.5307 4329.5307 13000 -17311.288 -17311.288 -17394.807 -17394.807 323.22564 323.22564 31542.726 31542.726 1280.6791 1280.6791 Loop time of 25.6911 on 1 procs for 1000 steps with 2000 atoms Performance: 3.363 ns/day, 7.136 hours/ns, 38.924 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.314 | 25.314 | 25.314 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.39 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26333 | 0.26333 | 0.26333 | 0.0 | 1.02 Other | | 0.0129 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613630 ave 613630 max 613630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613630 Ave neighs/atom = 306.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.620549784676, Press = 2.08724347411045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17311.288 -17311.288 -17394.807 -17394.807 323.22564 323.22564 31542.726 31542.726 1280.6791 1280.6791 14000 -17307.085 -17307.085 -17393.195 -17393.195 333.25447 333.25447 31576.079 31576.079 -1951.6271 -1951.6271 Loop time of 25.2209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.006 hours/ns, 39.650 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.941 | 24.941 | 24.941 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20667 | 0.20667 | 0.20667 | 0.0 | 0.82 Other | | 0.0328 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612550 ave 612550 max 612550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612550 Ave neighs/atom = 306.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.462763328009, Press = -5.66184785373442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17307.085 -17307.085 -17393.195 -17393.195 333.25447 333.25447 31576.079 31576.079 -1951.6271 -1951.6271 15000 -17307.902 -17307.902 -17394.66 -17394.66 335.76371 335.76371 31572.028 31572.028 -1649.4539 -1649.4539 Loop time of 23.9417 on 1 procs for 1000 steps with 2000 atoms Performance: 3.609 ns/day, 6.650 hours/ns, 41.768 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.653 | 23.653 | 23.653 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.46 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.69 Other | | 0.01275 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611000 ave 611000 max 611000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611000 Ave neighs/atom = 305.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.446937334269, Press = -8.01709247447139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17307.902 -17307.902 -17394.66 -17394.66 335.76371 335.76371 31572.028 31572.028 -1649.4539 -1649.4539 16000 -17309.021 -17309.021 -17393.944 -17393.944 328.66447 328.66447 31558.587 31558.587 -230.26763 -230.26763 Loop time of 22.5407 on 1 procs for 1000 steps with 2000 atoms Performance: 3.833 ns/day, 6.261 hours/ns, 44.364 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.359 | 22.359 | 22.359 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060413 | 0.060413 | 0.060413 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10807 | 0.10807 | 0.10807 | 0.0 | 0.48 Other | | 0.01289 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611330 ave 611330 max 611330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611330 Ave neighs/atom = 305.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.582698926636, Press = -7.51738031064568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17309.021 -17309.021 -17393.944 -17393.944 328.66447 328.66447 31558.587 31558.587 -230.26763 -230.26763 17000 -17310.323 -17310.323 -17395.43 -17395.43 329.37312 329.37312 31522.749 31522.749 3308.2522 3308.2522 Loop time of 23.9437 on 1 procs for 1000 steps with 2000 atoms Performance: 3.608 ns/day, 6.651 hours/ns, 41.765 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.644 | 23.644 | 23.644 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1662 | 0.1662 | 0.1662 | 0.0 | 0.69 Other | | 0.03287 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611514 ave 611514 max 611514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611514 Ave neighs/atom = 305.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.627060303127, Press = -5.92921856119598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17310.323 -17310.323 -17395.43 -17395.43 329.37312 329.37312 31522.749 31522.749 3308.2522 3308.2522 18000 -17306.531 -17306.531 -17393.328 -17393.328 335.91266 335.91266 31545.397 31545.397 1310.3136 1310.3136 Loop time of 23.5427 on 1 procs for 1000 steps with 2000 atoms Performance: 3.670 ns/day, 6.540 hours/ns, 42.476 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.279 | 23.279 | 23.279 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0793 | 0.0793 | 0.0793 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.65 Other | | 0.03056 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612582 ave 612582 max 612582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612582 Ave neighs/atom = 306.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.892643935396, Press = 2.93508483400962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17306.531 -17306.531 -17393.328 -17393.328 335.91266 335.91266 31545.397 31545.397 1310.3136 1310.3136 19000 -17306.111 -17306.111 -17393.949 -17393.949 339.94042 339.94042 31587.931 31587.931 -3203.9706 -3203.9706 Loop time of 23.6887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.647 ns/day, 6.580 hours/ns, 42.214 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.409 | 23.409 | 23.409 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.53 Other | | 0.0328 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612388 ave 612388 max 612388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612388 Ave neighs/atom = 306.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.998758881315, Press = -4.07569614819678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17306.111 -17306.111 -17393.949 -17393.949 339.94042 339.94042 31587.931 31587.931 -3203.9706 -3203.9706 20000 -17308.853 -17308.853 -17394.152 -17394.152 330.11576 330.11576 31553.455 31553.455 337.20878 337.20878 Loop time of 22.935 on 1 procs for 1000 steps with 2000 atoms Performance: 3.767 ns/day, 6.371 hours/ns, 43.601 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.615 | 22.615 | 22.615 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20667 | 0.20667 | 0.20667 | 0.0 | 0.90 Other | | 0.0127 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610688 ave 610688 max 610688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610688 Ave neighs/atom = 305.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.897477680579, Press = -4.9296275652272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17308.853 -17308.853 -17394.152 -17394.152 330.11576 330.11576 31553.455 31553.455 337.20878 337.20878 21000 -17309.532 -17309.532 -17393.554 -17393.554 325.17232 325.17232 31536.245 31536.245 2093.7129 2093.7129 Loop time of 22.9099 on 1 procs for 1000 steps with 2000 atoms Performance: 3.771 ns/day, 6.364 hours/ns, 43.649 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.539 | 22.539 | 22.539 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20734 | 0.20734 | 0.20734 | 0.0 | 0.91 Other | | 0.0628 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611740 ave 611740 max 611740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611740 Ave neighs/atom = 305.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.959638387076, Press = -2.23084040200725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17309.532 -17309.532 -17393.554 -17393.554 325.17232 325.17232 31536.245 31536.245 2093.7129 2093.7129 22000 -17305.262 -17305.262 -17393.192 -17393.192 340.30131 340.30131 31574.635 31574.635 -1625.9839 -1625.9839 Loop time of 20.9139 on 1 procs for 1000 steps with 2000 atoms Performance: 4.131 ns/day, 5.809 hours/ns, 47.815 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.574 | 20.574 | 20.574 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.48 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.20694 | 0.20694 | 0.20694 | 0.0 | 0.99 Other | | 0.03282 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612220 ave 612220 max 612220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612220 Ave neighs/atom = 306.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.9374264484, Press = -1.1230918708453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17305.262 -17305.262 -17393.192 -17393.192 340.30131 340.30131 31574.635 31574.635 -1625.9839 -1625.9839 23000 -17311.869 -17311.869 -17396.274 -17396.274 326.6573 326.6573 31593.492 31593.492 -4238.8324 -4238.8324 Loop time of 19.1953 on 1 procs for 1000 steps with 2000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.096 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.965 | 18.965 | 18.965 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040512 | 0.040512 | 0.040512 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15738 | 0.15738 | 0.15738 | 0.0 | 0.82 Other | | 0.03273 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611614 ave 611614 max 611614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611614 Ave neighs/atom = 305.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.909296749893, Press = -6.80795968707178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17311.869 -17311.869 -17396.274 -17396.274 326.6573 326.6573 31593.492 31593.492 -4238.8324 -4238.8324 24000 -17305.391 -17305.391 -17393.894 -17393.894 342.51412 342.51412 31535.115 31535.115 2406.9491 2406.9491 Loop time of 20.4517 on 1 procs for 1000 steps with 2000 atoms Performance: 4.225 ns/day, 5.681 hours/ns, 48.896 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.152 | 20.152 | 20.152 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080246 | 0.080246 | 0.080246 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18636 | 0.18636 | 0.18636 | 0.0 | 0.91 Other | | 0.03274 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609634 ave 609634 max 609634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609634 Ave neighs/atom = 304.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.918175406341, Press = -4.78157328513764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17305.391 -17305.391 -17393.894 -17393.894 342.51412 342.51412 31535.115 31535.115 2406.9491 2406.9491 25000 -17311.45 -17311.45 -17396.364 -17396.364 328.62648 328.62648 31550.774 31550.774 283.40602 283.40602 Loop time of 20.7333 on 1 procs for 1000 steps with 2000 atoms Performance: 4.167 ns/day, 5.759 hours/ns, 48.231 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.511 | 20.511 | 20.511 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060108 | 0.060108 | 0.060108 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12673 | 0.12673 | 0.12673 | 0.0 | 0.61 Other | | 0.03562 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613168 ave 613168 max 613168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613168 Ave neighs/atom = 306.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.040037632498, Press = -1.8926776567598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17311.45 -17311.45 -17396.364 -17396.364 328.62648 328.62648 31550.774 31550.774 283.40602 283.40602 26000 -17307.918 -17307.918 -17393.066 -17393.066 329.53172 329.53172 31569.126 31569.126 -1082.9481 -1082.9481 Loop time of 20.6379 on 1 procs for 1000 steps with 2000 atoms Performance: 4.186 ns/day, 5.733 hours/ns, 48.455 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.397 | 20.397 | 20.397 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1005 | 0.1005 | 0.1005 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 0.62 Other | | 0.01285 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612044 ave 612044 max 612044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612044 Ave neighs/atom = 306.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.06206661413, Press = -3.140710681155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17307.918 -17307.918 -17393.066 -17393.066 329.53172 329.53172 31569.126 31569.126 -1082.9481 -1082.9481 27000 -17307.775 -17307.775 -17395.638 -17395.638 340.03798 340.03798 31562.635 31562.635 -749.13494 -749.13494 Loop time of 20.547 on 1 procs for 1000 steps with 2000 atoms Performance: 4.205 ns/day, 5.707 hours/ns, 48.669 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.359 | 20.359 | 20.359 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049184 | 0.049184 | 0.049184 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12617 | 0.12617 | 0.12617 | 0.0 | 0.61 Other | | 0.01267 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611704 ave 611704 max 611704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611704 Ave neighs/atom = 305.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.951635086016, Press = -4.35553119387937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17307.775 -17307.775 -17395.638 -17395.638 340.03798 340.03798 31562.635 31562.635 -749.13494 -749.13494 28000 -17308.281 -17308.281 -17392.248 -17392.248 324.96137 324.96137 31525.452 31525.452 3515.5322 3515.5322 Loop time of 23.1592 on 1 procs for 1000 steps with 2000 atoms Performance: 3.731 ns/day, 6.433 hours/ns, 43.179 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.958 | 22.958 | 22.958 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087734 | 0.087734 | 0.087734 | 0.0 | 0.38 Other | | 0.01273 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611256 ave 611256 max 611256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611256 Ave neighs/atom = 305.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.982889892565, Press = -3.21189339116903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17308.281 -17308.281 -17392.248 -17392.248 324.96137 324.96137 31525.452 31525.452 3515.5322 3515.5322 29000 -17304.013 -17304.013 -17392.97 -17392.97 344.27559 344.27559 31539.723 31539.723 1991.6691 1991.6691 Loop time of 23.1221 on 1 procs for 1000 steps with 2000 atoms Performance: 3.737 ns/day, 6.423 hours/ns, 43.249 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.781 | 22.781 | 22.781 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080841 | 0.080841 | 0.080841 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22756 | 0.22756 | 0.22756 | 0.0 | 0.98 Other | | 0.03296 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613608 ave 613608 max 613608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613608 Ave neighs/atom = 306.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.028285555295, Press = 1.29169354416908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17304.013 -17304.013 -17392.97 -17392.97 344.27559 344.27559 31539.723 31539.723 1991.6691 1991.6691 30000 -17311 -17311 -17394.424 -17394.424 322.85812 322.85812 31578.336 31578.336 -2276.5512 -2276.5512 Loop time of 23.2691 on 1 procs for 1000 steps with 2000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.975 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.968 | 22.968 | 22.968 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.72 Other | | 0.01279 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612236 ave 612236 max 612236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612236 Ave neighs/atom = 306.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.088258888545, Press = -1.3732558690097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17311 -17311 -17394.424 -17394.424 322.85812 322.85812 31578.336 31578.336 -2276.5512 -2276.5512 31000 -17308.64 -17308.64 -17394.288 -17394.288 331.46716 331.46716 31561.849 31561.849 -515.58202 -515.58202 Loop time of 23.2132 on 1 procs for 1000 steps with 2000 atoms Performance: 3.722 ns/day, 6.448 hours/ns, 43.079 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.93 | 22.93 | 22.93 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080717 | 0.080717 | 0.080717 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16934 | 0.16934 | 0.16934 | 0.0 | 0.73 Other | | 0.03296 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611384 ave 611384 max 611384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611384 Ave neighs/atom = 305.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.142364948584, Press = -2.89973005522111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17308.64 -17308.64 -17394.288 -17394.288 331.46716 331.46716 31561.849 31561.849 -515.58202 -515.58202 32000 -17303.705 -17303.705 -17391.526 -17391.526 339.87715 339.87715 31545.993 31545.993 1549.6654 1549.6654 Loop time of 23.0674 on 1 procs for 1000 steps with 2000 atoms Performance: 3.746 ns/day, 6.408 hours/ns, 43.351 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.776 | 22.776 | 22.776 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.48 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.64 Other | | 0.033 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611400 ave 611400 max 611400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611400 Ave neighs/atom = 305.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.184260461212, Press = -1.84470964827911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17303.705 -17303.705 -17391.526 -17391.526 339.87715 339.87715 31545.993 31545.993 1549.6654 1549.6654 33000 -17304.669 -17304.669 -17390.536 -17390.536 332.31734 332.31734 31551.799 31551.799 963.17397 963.17397 Loop time of 23.2227 on 1 procs for 1000 steps with 2000 atoms Performance: 3.720 ns/day, 6.451 hours/ns, 43.061 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.998 | 22.998 | 22.998 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06133 | 0.06133 | 0.06133 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.65 Other | | 0.01305 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612458 ave 612458 max 612458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612458 Ave neighs/atom = 306.229 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.253390804722, Press = -1.19581134474298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17304.669 -17304.669 -17390.536 -17390.536 332.31734 332.31734 31551.799 31551.799 963.17397 963.17397 34000 -17309.016 -17309.016 -17393.851 -17393.851 328.32064 328.32064 31569.928 31569.928 -1325.0412 -1325.0412 Loop time of 23.2739 on 1 procs for 1000 steps with 2000 atoms Performance: 3.712 ns/day, 6.465 hours/ns, 42.967 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.993 | 22.993 | 22.993 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040779 | 0.040779 | 0.040779 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22741 | 0.22741 | 0.22741 | 0.0 | 0.98 Other | | 0.01288 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611856 ave 611856 max 611856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611856 Ave neighs/atom = 305.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.321211194061, Press = -1.85389124900786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17309.016 -17309.016 -17393.851 -17393.851 328.32064 328.32064 31569.928 31569.928 -1325.0412 -1325.0412 35000 -17309.089 -17309.089 -17395.157 -17395.157 333.092 333.092 31557.883 31557.883 -282.46283 -282.46283 Loop time of 22.9855 on 1 procs for 1000 steps with 2000 atoms Performance: 3.759 ns/day, 6.385 hours/ns, 43.506 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.624 | 22.624 | 22.624 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18751 | 0.18751 | 0.18751 | 0.0 | 0.82 Other | | 0.05292 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611652 ave 611652 max 611652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611652 Ave neighs/atom = 305.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.401066394237, Press = -2.91728223973052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17309.089 -17309.089 -17395.157 -17395.157 333.092 333.092 31557.883 31557.883 -282.46283 -282.46283 36000 -17306.921 -17306.921 -17392.63 -17392.63 331.70236 331.70236 31546.937 31546.937 1234.0742 1234.0742 Loop time of 23.3452 on 1 procs for 1000 steps with 2000 atoms Performance: 3.701 ns/day, 6.485 hours/ns, 42.835 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.953 | 22.953 | 22.953 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081282 | 0.081282 | 0.081282 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24823 | 0.24823 | 0.24823 | 0.0 | 1.06 Other | | 0.06289 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611634 ave 611634 max 611634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611634 Ave neighs/atom = 305.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.350982034598, Press = -2.4314218851272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17306.921 -17306.921 -17392.63 -17392.63 331.70236 331.70236 31546.937 31546.937 1234.0742 1234.0742 37000 -17309.7 -17309.7 -17395.216 -17395.216 330.95702 330.95702 31536.748 31536.748 1900.0414 1900.0414 Loop time of 23.1192 on 1 procs for 1000 steps with 2000 atoms Performance: 3.737 ns/day, 6.422 hours/ns, 43.254 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.859 | 22.859 | 22.859 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06071 | 0.06071 | 0.06071 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18711 | 0.18711 | 0.18711 | 0.0 | 0.81 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612602 ave 612602 max 612602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612602 Ave neighs/atom = 306.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.36888723875, Press = -0.459241805932927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17309.7 -17309.7 -17395.216 -17395.216 330.95702 330.95702 31536.748 31536.748 1900.0414 1900.0414 38000 -17305.841 -17305.841 -17392.286 -17392.286 334.55128 334.55128 31593.73 31593.73 -3466.5082 -3466.5082 Loop time of 23.1813 on 1 procs for 1000 steps with 2000 atoms Performance: 3.727 ns/day, 6.439 hours/ns, 43.138 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.91 | 22.91 | 22.91 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081302 | 0.081302 | 0.081302 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14741 | 0.14741 | 0.14741 | 0.0 | 0.64 Other | | 0.0428 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612468 ave 612468 max 612468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612468 Ave neighs/atom = 306.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.360065410882, Press = -0.808767137604076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17305.841 -17305.841 -17392.286 -17392.286 334.55128 334.55128 31593.73 31593.73 -3466.5082 -3466.5082 39000 -17311.802 -17311.802 -17394.826 -17394.826 321.31282 321.31282 31573.9 31573.9 -2002.6969 -2002.6969 Loop time of 23.0952 on 1 procs for 1000 steps with 2000 atoms Performance: 3.741 ns/day, 6.415 hours/ns, 43.299 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.785 | 22.785 | 22.785 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080742 | 0.080742 | 0.080742 | 0.0 | 0.35 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.21666 | 0.21666 | 0.21666 | 0.0 | 0.94 Other | | 0.01287 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610856 ave 610856 max 610856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610856 Ave neighs/atom = 305.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.333509826449, Press = -3.58153965620058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17311.802 -17311.802 -17394.826 -17394.826 321.31282 321.31282 31573.9 31573.9 -2002.6969 -2002.6969 40000 -17307.996 -17307.996 -17393.955 -17393.955 332.67044 332.67044 31534.104 31534.104 2419.3166 2419.3166 Loop time of 23.081 on 1 procs for 1000 steps with 2000 atoms Performance: 3.743 ns/day, 6.411 hours/ns, 43.326 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.68 | 22.68 | 22.68 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18656 | 0.18656 | 0.18656 | 0.0 | 0.81 Other | | 0.05299 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611126 ave 611126 max 611126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611126 Ave neighs/atom = 305.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.246195842434, Press = -1.88538235117568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17307.996 -17307.996 -17393.955 -17393.955 332.67044 332.67044 31534.104 31534.104 2419.3166 2419.3166 41000 -17308.49 -17308.49 -17394.39 -17394.39 332.43937 332.43937 31551.191 31551.191 535.82996 535.82996 Loop time of 23.1297 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.234 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.77 | 22.77 | 22.77 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20085 | 0.20085 | 0.20085 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.63 Other | | 0.0129 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612896 ave 612896 max 612896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612896 Ave neighs/atom = 306.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.23799792477, Press = -0.8203133278162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17308.49 -17308.49 -17394.39 -17394.39 332.43937 332.43937 31551.191 31551.191 535.82996 535.82996 42000 -17309.342 -17309.342 -17395.601 -17395.601 333.83156 333.83156 31559.522 31559.522 -520.07637 -520.07637 Loop time of 23.3206 on 1 procs for 1000 steps with 2000 atoms Performance: 3.705 ns/day, 6.478 hours/ns, 42.881 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.038 | 23.038 | 23.038 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 0.72 Other | | 0.01297 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611774 ave 611774 max 611774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611774 Ave neighs/atom = 305.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.148553065857, Press = -1.4848641508132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17309.342 -17309.342 -17395.601 -17395.601 333.83156 333.83156 31559.522 31559.522 -520.07637 -520.07637 43000 -17306.468 -17306.468 -17391.197 -17391.197 327.91139 327.91139 31556.207 31556.207 328.61071 328.61071 Loop time of 21.5572 on 1 procs for 1000 steps with 2000 atoms Performance: 4.008 ns/day, 5.988 hours/ns, 46.388 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.341 | 21.341 | 21.341 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045339 | 0.045339 | 0.045339 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13773 | 0.13773 | 0.13773 | 0.0 | 0.64 Other | | 0.03289 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611504 ave 611504 max 611504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611504 Ave neighs/atom = 305.752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.118149445857, Press = -2.11506714078378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17306.468 -17306.468 -17391.197 -17391.197 327.91139 327.91139 31556.207 31556.207 328.61071 328.61071 44000 -17311.723 -17311.723 -17398.217 -17398.217 334.73766 334.73766 31537.901 31537.901 1325.933 1325.933 Loop time of 20.3741 on 1 procs for 1000 steps with 2000 atoms Performance: 4.241 ns/day, 5.659 hours/ns, 49.082 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.173 | 20.173 | 20.173 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040422 | 0.040422 | 0.040422 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.72 Other | | 0.01279 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611436 ave 611436 max 611436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611436 Ave neighs/atom = 305.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.078224138839, Press = -1.68029490306862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17311.723 -17311.723 -17398.217 -17398.217 334.73766 334.73766 31537.901 31537.901 1325.933 1325.933 45000 -17307.829 -17307.829 -17393.459 -17393.459 331.39873 331.39873 31543.676 31543.676 1412.8932 1412.8932 Loop time of 21.3086 on 1 procs for 1000 steps with 2000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.929 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.087 | 21.087 | 21.087 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080814 | 0.080814 | 0.080814 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12805 | 0.12805 | 0.12805 | 0.0 | 0.60 Other | | 0.01279 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612894 ave 612894 max 612894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612894 Ave neighs/atom = 306.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.018276984608, Press = -0.497884880435003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17307.829 -17307.829 -17393.459 -17393.459 331.39873 331.39873 31543.676 31543.676 1412.8932 1412.8932 46000 -17311.319 -17311.319 -17395.312 -17395.312 325.06027 325.06027 31584.457 31584.457 -3081.6942 -3081.6942 Loop time of 23.1448 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.206 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.863 | 22.863 | 22.863 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 0.64 Other | | 0.0329 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611668 ave 611668 max 611668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611668 Ave neighs/atom = 305.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.996582436918, Press = -0.904101202599376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17311.319 -17311.319 -17395.312 -17395.312 325.06027 325.06027 31584.457 31584.457 -3081.6942 -3081.6942 47000 -17306.16 -17306.16 -17394.009 -17394.009 339.98656 339.98656 31581.796 31581.796 -2602.2316 -2602.2316 Loop time of 18.0576 on 1 procs for 1000 steps with 2000 atoms Performance: 4.785 ns/day, 5.016 hours/ns, 55.378 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.836 | 17.836 | 17.836 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080338 | 0.080338 | 0.080338 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.71 Other | | 0.01277 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610642 ave 610642 max 610642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610642 Ave neighs/atom = 305.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.961478151224, Press = -3.00836583828403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17306.16 -17306.16 -17394.009 -17394.009 339.98656 339.98656 31581.796 31581.796 -2602.2316 -2602.2316 48000 -17309.898 -17309.898 -17395.61 -17395.61 331.71486 331.71486 31529.869 31529.869 2599.9652 2599.9652 Loop time of 20.795 on 1 procs for 1000 steps with 2000 atoms Performance: 4.155 ns/day, 5.776 hours/ns, 48.088 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.532 | 20.532 | 20.532 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.71 Other | | 0.01298 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610004 ave 610004 max 610004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610004 Ave neighs/atom = 305.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.930530153784, Press = -2.37435225161705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17309.898 -17309.898 -17395.61 -17395.61 331.71486 331.71486 31529.869 31529.869 2599.9652 2599.9652 49000 -17310.875 -17310.875 -17398.395 -17398.395 338.70899 338.70899 31533.796 31533.796 1827.2941 1827.2941 Loop time of 19.6436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.907 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07655 | 0.07655 | 0.07655 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1689 | 0.1689 | 0.1689 | 0.0 | 0.86 Other | | 0.03293 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612358 ave 612358 max 612358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612358 Ave neighs/atom = 306.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85124371277, Press = -0.783577641946493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17310.875 -17310.875 -17398.395 -17398.395 338.70899 338.70899 31533.796 31533.796 1827.2941 1827.2941 50000 -17308.013 -17308.013 -17393.32 -17393.32 330.14511 330.14511 31566.819 31566.819 -996.38071 -996.38071 Loop time of 20.0845 on 1 procs for 1000 steps with 2000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.790 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.808 | 19.808 | 19.808 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080811 | 0.080811 | 0.080811 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18338 | 0.18338 | 0.18338 | 0.0 | 0.91 Other | | 0.01268 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612160 ave 612160 max 612160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612160 Ave neighs/atom = 306.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855789380103, Press = -0.97283904083502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17308.013 -17308.013 -17393.32 -17393.32 330.14511 330.14511 31566.819 31566.819 -996.38071 -996.38071 51000 -17310.049 -17310.049 -17395.568 -17395.568 330.96687 330.96687 31560.078 31560.078 -639.43647 -639.43647 Loop time of 18.6371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.656 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.456 | 18.456 | 18.456 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080679 | 0.080679 | 0.080679 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08746 | 0.08746 | 0.08746 | 0.0 | 0.47 Other | | 0.01279 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611128 ave 611128 max 611128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611128 Ave neighs/atom = 305.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.802457222886, Press = -1.6902315992493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17310.049 -17310.049 -17395.568 -17395.568 330.96687 330.96687 31560.078 31560.078 -639.43647 -639.43647 52000 -17303.985 -17303.985 -17393.487 -17393.487 346.381 346.381 31561.243 31561.243 -277.89914 -277.89914 Loop time of 20.779 on 1 procs for 1000 steps with 2000 atoms Performance: 4.158 ns/day, 5.772 hours/ns, 48.126 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.537 | 20.537 | 20.537 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060782 | 0.060782 | 0.060782 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.71 Other | | 0.0328 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611304 ave 611304 max 611304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611304 Ave neighs/atom = 305.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.839637478671, Press = -2.08496518957072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17303.985 -17303.985 -17393.487 -17393.487 346.381 346.381 31561.243 31561.243 -277.89914 -277.89914 53000 -17309.228 -17309.228 -17395.173 -17395.173 332.61566 332.61566 31541.732 31541.732 1416.262 1416.262 Loop time of 25.4918 on 1 procs for 1000 steps with 2000 atoms Performance: 3.389 ns/day, 7.081 hours/ns, 39.228 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.168 | 25.168 | 25.168 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17101 | 0.17101 | 0.17101 | 0.0 | 0.67 Other | | 0.03279 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611326 ave 611326 max 611326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611326 Ave neighs/atom = 305.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.871695739087, Press = -1.50517937661688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17309.228 -17309.228 -17395.173 -17395.173 332.61566 332.61566 31541.732 31541.732 1416.262 1416.262 54000 -17309.62 -17309.62 -17395.211 -17395.211 331.24666 331.24666 31558.303 31558.303 -263.8267 -263.8267 Loop time of 24.4247 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.942 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.183 | 24.183 | 24.183 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060099 | 0.060099 | 0.060099 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16888 | 0.16888 | 0.16888 | 0.0 | 0.69 Other | | 0.01274 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611890 ave 611890 max 611890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611890 Ave neighs/atom = 305.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.930450638671, Press = -0.353539949946499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17309.62 -17309.62 -17395.211 -17395.211 331.24666 331.24666 31558.303 31558.303 -263.8267 -263.8267 55000 -17303.16 -17303.16 -17390.542 -17390.542 338.17621 338.17621 31613.104 31613.104 -5431.0683 -5431.0683 Loop time of 24.0211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.597 ns/day, 6.673 hours/ns, 41.630 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.748 | 23.748 | 23.748 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090756 | 0.090756 | 0.090756 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.62 Other | | 0.03271 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612152 ave 612152 max 612152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612152 Ave neighs/atom = 306.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.948518558039, Press = -1.77298006987879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17303.16 -17303.16 -17390.542 -17390.542 338.17621 338.17621 31613.104 31613.104 -5431.0683 -5431.0683 56000 -17309.456 -17309.456 -17394.722 -17394.722 329.98686 329.98686 31544.796 31544.796 1167.5623 1167.5623 Loop time of 22.8349 on 1 procs for 1000 steps with 2000 atoms Performance: 3.784 ns/day, 6.343 hours/ns, 43.793 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.475 | 22.475 | 22.475 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079516 | 0.079516 | 0.079516 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22809 | 0.22809 | 0.22809 | 0.0 | 1.00 Other | | 0.05252 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609048 ave 609048 max 609048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609048 Ave neighs/atom = 304.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.98189329207, Press = -2.49146382582461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17309.456 -17309.456 -17394.722 -17394.722 329.98686 329.98686 31544.796 31544.796 1167.5623 1167.5623 57000 -17306.02 -17306.02 -17394.039 -17394.039 340.64257 340.64257 31532.855 31532.855 2460.7973 2460.7973 Loop time of 23.2002 on 1 procs for 1000 steps with 2000 atoms Performance: 3.724 ns/day, 6.445 hours/ns, 43.103 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.848 | 22.848 | 22.848 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099897 | 0.099897 | 0.099897 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21943 | 0.21943 | 0.21943 | 0.0 | 0.95 Other | | 0.03272 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612270 ave 612270 max 612270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612270 Ave neighs/atom = 306.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.99880923466, Press = -0.681514778849922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17306.02 -17306.02 -17394.039 -17394.039 340.64257 340.64257 31532.855 31532.855 2460.7973 2460.7973 58000 -17314.129 -17314.129 -17397.392 -17397.392 322.23632 322.23632 31566.978 31566.978 -1579.3256 -1579.3256 Loop time of 23.0716 on 1 procs for 1000 steps with 2000 atoms Performance: 3.745 ns/day, 6.409 hours/ns, 43.343 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.85 | 22.85 | 22.85 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.65 Other | | 0.03266 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612454 ave 612454 max 612454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612454 Ave neighs/atom = 306.227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.955773167114, Press = -0.385196222706615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17314.129 -17314.129 -17397.392 -17397.392 322.23632 322.23632 31566.978 31566.978 -1579.3256 -1579.3256 59000 -17306.798 -17306.798 -17392.991 -17392.991 333.57568 333.57568 31578.462 31578.462 -2146.2732 -2146.2732 Loop time of 22.9905 on 1 procs for 1000 steps with 2000 atoms Performance: 3.758 ns/day, 6.386 hours/ns, 43.496 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.748 | 22.748 | 22.748 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 0.44 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.56 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611608 ave 611608 max 611608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611608 Ave neighs/atom = 305.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.926701450458, Press = -1.88180861277805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17306.798 -17306.798 -17392.991 -17392.991 333.57568 333.57568 31578.462 31578.462 -2146.2732 -2146.2732 60000 -17308.992 -17308.992 -17394.733 -17394.733 331.82344 331.82344 31531.738 31531.738 2459.0847 2459.0847 Loop time of 22.7736 on 1 procs for 1000 steps with 2000 atoms Performance: 3.794 ns/day, 6.326 hours/ns, 43.910 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.492 | 22.492 | 22.492 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099488 | 0.099488 | 0.099488 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.66 Other | | 0.03257 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611158 ave 611158 max 611158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611158 Ave neighs/atom = 305.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.92837896052, Press = -1.46049025483533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17308.992 -17308.992 -17394.733 -17394.733 331.82344 331.82344 31531.738 31531.738 2459.0847 2459.0847 61000 -17305.816 -17305.816 -17393.432 -17393.432 339.08319 339.08319 31543.509 31543.509 1558.6461 1558.6461 Loop time of 22.9875 on 1 procs for 1000 steps with 2000 atoms Performance: 3.759 ns/day, 6.385 hours/ns, 43.502 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.746 | 22.746 | 22.746 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039774 | 0.039774 | 0.039774 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18917 | 0.18917 | 0.18917 | 0.0 | 0.82 Other | | 0.01259 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612778 ave 612778 max 612778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612778 Ave neighs/atom = 306.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.959211138235, Press = -0.216681384268606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17305.816 -17305.816 -17393.432 -17393.432 339.08319 339.08319 31543.509 31543.509 1558.6461 1558.6461 62000 -17311.044 -17311.044 -17395.517 -17395.517 326.91741 326.91741 31606.677 31606.677 -5487.7527 -5487.7527 Loop time of 23.0663 on 1 procs for 1000 steps with 2000 atoms Performance: 3.746 ns/day, 6.407 hours/ns, 43.353 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.754 | 22.754 | 22.754 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079819 | 0.079819 | 0.079819 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19946 | 0.19946 | 0.19946 | 0.0 | 0.86 Other | | 0.03277 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612468 ave 612468 max 612468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612468 Ave neighs/atom = 306.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.994772313208, Press = -0.913649216027044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17311.044 -17311.044 -17395.517 -17395.517 326.91741 326.91741 31606.677 31606.677 -5487.7527 -5487.7527 63000 -17306.735 -17306.735 -17394.058 -17394.058 337.9479 337.9479 31564.433 31564.433 -809.83203 -809.83203 Loop time of 22.9613 on 1 procs for 1000 steps with 2000 atoms Performance: 3.763 ns/day, 6.378 hours/ns, 43.552 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.619 | 22.619 | 22.619 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099689 | 0.099689 | 0.099689 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22971 | 0.22971 | 0.22971 | 0.0 | 1.00 Other | | 0.01285 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609758 ave 609758 max 609758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609758 Ave neighs/atom = 304.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.966018929799, Press = -2.44829832344141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17306.735 -17306.735 -17394.058 -17394.058 337.9479 337.9479 31564.433 31564.433 -809.83203 -809.83203 64000 -17309.405 -17309.405 -17394.749 -17394.749 330.28904 330.28904 31541.827 31541.827 1401.2199 1401.2199 Loop time of 22.7317 on 1 procs for 1000 steps with 2000 atoms Performance: 3.801 ns/day, 6.314 hours/ns, 43.991 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.495 | 22.495 | 22.495 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074819 | 0.074819 | 0.074819 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.66 Other | | 0.01262 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611584 ave 611584 max 611584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611584 Ave neighs/atom = 305.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.95885579938, Press = -0.990359171469516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17309.405 -17309.405 -17394.749 -17394.749 330.28904 330.28904 31541.827 31541.827 1401.2199 1401.2199 65000 -17302.729 -17302.729 -17393.293 -17393.293 350.49215 350.49215 31560.091 31560.091 -215.05693 -215.05693 Loop time of 22.9593 on 1 procs for 1000 steps with 2000 atoms Performance: 3.763 ns/day, 6.378 hours/ns, 43.555 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.698 | 22.698 | 22.698 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059671 | 0.059671 | 0.059671 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16923 | 0.16923 | 0.16923 | 0.0 | 0.74 Other | | 0.03262 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612868 ave 612868 max 612868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612868 Ave neighs/atom = 306.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.991856356146, Press = -0.843538628431174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17302.729 -17302.729 -17393.293 -17393.293 350.49215 350.49215 31560.091 31560.091 -215.05693 -215.05693 66000 -17310.268 -17310.268 -17395.138 -17395.138 328.45551 328.45551 31570.199 31570.199 -1543.8071 -1543.8071 Loop time of 22.5548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.831 ns/day, 6.265 hours/ns, 44.337 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.294 | 22.294 | 22.294 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039217 | 0.039217 | 0.039217 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18891 | 0.18891 | 0.18891 | 0.0 | 0.84 Other | | 0.03255 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611258 ave 611258 max 611258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611258 Ave neighs/atom = 305.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.013238240382, Press = -0.863574642805724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17310.268 -17310.268 -17395.138 -17395.138 328.45551 328.45551 31570.199 31570.199 -1543.8071 -1543.8071 67000 -17306.739 -17306.739 -17395.035 -17395.035 341.71391 341.71391 31565.695 31565.695 -1113.7985 -1113.7985 Loop time of 22.3495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.866 ns/day, 6.208 hours/ns, 44.744 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.088 | 22.088 | 22.088 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059435 | 0.059435 | 0.059435 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 0.76 Other | | 0.03258 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611454 ave 611454 max 611454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611454 Ave neighs/atom = 305.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.995185494968, Press = -2.1080553372479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17306.739 -17306.739 -17395.035 -17395.035 341.71391 341.71391 31565.695 31565.695 -1113.7985 -1113.7985 68000 -17307.451 -17307.451 -17394.418 -17394.418 336.57183 336.57183 31521.335 31521.335 3773.8172 3773.8172 Loop time of 22.899 on 1 procs for 1000 steps with 2000 atoms Performance: 3.773 ns/day, 6.361 hours/ns, 43.670 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.5 | 22.5 | 22.5 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 0.17 Output | 0.017176 | 0.017176 | 0.017176 | 0.0 | 0.08 Modify | 0.30911 | 0.30911 | 0.30911 | 0.0 | 1.35 Other | | 0.0328 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611100 ave 611100 max 611100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611100 Ave neighs/atom = 305.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.957812638142, Press = -1.1938640569676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17307.451 -17307.451 -17394.418 -17394.418 336.57183 336.57183 31521.335 31521.335 3773.8172 3773.8172 69000 -17309.604 -17309.604 -17396.142 -17396.142 334.91242 334.91242 31542.404 31542.404 1207.9231 1207.9231 Loop time of 21.403 on 1 procs for 1000 steps with 2000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.723 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.142 | 21.142 | 21.142 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18872 | 0.18872 | 0.18872 | 0.0 | 0.88 Other | | 0.01262 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613718 ave 613718 max 613718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613718 Ave neighs/atom = 306.859 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935017265262, Press = -0.140375107018731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17309.604 -17309.604 -17396.142 -17396.142 334.91242 334.91242 31542.404 31542.404 1207.9231 1207.9231 70000 -17307.308 -17307.308 -17393.187 -17393.187 332.35782 332.35782 31570.779 31570.779 -1365.2493 -1365.2493 Loop time of 22.6806 on 1 procs for 1000 steps with 2000 atoms Performance: 3.809 ns/day, 6.300 hours/ns, 44.091 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.419 | 22.419 | 22.419 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03953 | 0.03953 | 0.03953 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 0.75 Other | | 0.05294 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611798 ave 611798 max 611798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611798 Ave neighs/atom = 305.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.90736080028, Press = -0.593277412714997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17307.308 -17307.308 -17393.187 -17393.187 332.35782 332.35782 31570.779 31570.779 -1365.2493 -1365.2493 71000 -17308.185 -17308.185 -17393.393 -17393.393 329.76258 329.76258 31567.229 31567.229 -1140.6293 -1140.6293 Loop time of 21.3091 on 1 procs for 1000 steps with 2000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.928 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.924 | 20.924 | 20.924 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079646 | 0.079646 | 0.079646 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23255 | 0.23255 | 0.23255 | 0.0 | 1.09 Other | | 0.07281 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611728 ave 611728 max 611728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611728 Ave neighs/atom = 305.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.910167874019, Press = -1.28260702948367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17308.185 -17308.185 -17393.393 -17393.393 329.76258 329.76258 31567.229 31567.229 -1140.6293 -1140.6293 72000 -17312.565 -17312.565 -17395.996 -17395.996 322.88636 322.88636 31552.862 31552.862 47.571158 47.571158 Loop time of 22.0447 on 1 procs for 1000 steps with 2000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.362 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.744 | 21.744 | 21.744 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059664 | 0.059664 | 0.059664 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22861 | 0.22861 | 0.22861 | 0.0 | 1.04 Other | | 0.01258 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611226 ave 611226 max 611226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611226 Ave neighs/atom = 305.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.879885515925, Press = -1.1952539204294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17312.565 -17312.565 -17395.996 -17395.996 322.88636 322.88636 31552.862 31552.862 47.571158 47.571158 73000 -17306.793 -17306.793 -17393.065 -17393.065 333.88341 333.88341 31550.017 31550.017 860.14679 860.14679 Loop time of 22.382 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.679 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.062 | 22.062 | 22.062 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.53 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.67 Other | | 0.05263 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612046 ave 612046 max 612046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612046 Ave neighs/atom = 306.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.836041573132, Press = -1.09075231285659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17306.793 -17306.793 -17393.065 -17393.065 333.88341 333.88341 31550.017 31550.017 860.14679 860.14679 74000 -17309.668 -17309.668 -17395.109 -17395.109 330.66477 330.66477 31551.436 31551.436 345.93385 345.93385 Loop time of 19.0282 on 1 procs for 1000 steps with 2000 atoms Performance: 4.541 ns/day, 5.286 hours/ns, 52.554 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09953 | 0.09953 | 0.09953 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.57 Other | | 0.01269 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612218 ave 612218 max 612218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612218 Ave neighs/atom = 306.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.840238402961, Press = -0.717591396176203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17309.668 -17309.668 -17395.109 -17395.109 330.66477 330.66477 31551.436 31551.436 345.93385 345.93385 75000 -17309.48 -17309.48 -17392.665 -17392.665 321.9337 321.9337 31557.387 31557.387 62.221204 62.221204 Loop time of 21.5123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.016 ns/day, 5.976 hours/ns, 46.485 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.29 | 21.29 | 21.29 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039633 | 0.039633 | 0.039633 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16964 | 0.16964 | 0.16964 | 0.0 | 0.79 Other | | 0.01263 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612346 ave 612346 max 612346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612346 Ave neighs/atom = 306.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873582890985, Press = -1.04179071473077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17309.48 -17309.48 -17392.665 -17392.665 321.9337 321.9337 31557.387 31557.387 62.221204 62.221204 76000 -17304.948 -17304.948 -17393.049 -17393.049 340.95973 340.95973 31545.132 31545.132 1460.4666 1460.4666 Loop time of 18.4894 on 1 procs for 1000 steps with 2000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.085 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.199 | 18.199 | 18.199 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16837 | 0.16837 | 0.16837 | 0.0 | 0.91 Other | | 0.01265 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611716 ave 611716 max 611716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611716 Ave neighs/atom = 305.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.889222689775, Press = -1.06094535977024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17304.948 -17304.948 -17393.049 -17393.049 340.95973 340.95973 31545.132 31545.132 1460.4666 1460.4666 77000 -17310.683 -17310.683 -17397.173 -17397.173 334.7255 334.7255 31540.971 31540.971 1261.3397 1261.3397 Loop time of 20.7492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.164 ns/day, 5.764 hours/ns, 48.195 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.427 | 20.427 | 20.427 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20919 | 0.20919 | 0.20919 | 0.0 | 1.01 Other | | 0.01268 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612640 ave 612640 max 612640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612640 Ave neighs/atom = 306.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.88999389015, Press = -0.0643357835924515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17310.683 -17310.683 -17397.173 -17397.173 334.7255 334.7255 31540.971 31540.971 1261.3397 1261.3397 78000 -17306.753 -17306.753 -17393.473 -17393.473 335.61528 335.61528 31596.383 31596.383 -3986.6069 -3986.6069 Loop time of 21.5034 on 1 procs for 1000 steps with 2000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.504 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.26 | 21.26 | 21.26 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059765 | 0.059765 | 0.059765 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.70 Other | | 0.03293 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612606 ave 612606 max 612606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612606 Ave neighs/atom = 306.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.857913382102, Press = -0.907522704871396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17306.753 -17306.753 -17393.473 -17393.473 335.61528 335.61528 31596.383 31596.383 -3986.6069 -3986.6069 79000 -17311.708 -17311.708 -17396.996 -17396.996 330.07413 330.07413 31553.769 31553.769 -107.42813 -107.42813 Loop time of 20.6641 on 1 procs for 1000 steps with 2000 atoms Performance: 4.181 ns/day, 5.740 hours/ns, 48.393 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.413 | 20.413 | 20.413 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059305 | 0.059305 | 0.059305 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17929 | 0.17929 | 0.17929 | 0.0 | 0.87 Other | | 0.01267 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610670 ave 610670 max 610670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610670 Ave neighs/atom = 305.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.851024980873, Press = -1.88209309558007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17311.708 -17311.708 -17396.996 -17396.996 330.07413 330.07413 31553.769 31553.769 -107.42813 -107.42813 80000 -17308.018 -17308.018 -17393.785 -17393.785 331.92642 331.92642 31541.287 31541.287 1702.4839 1702.4839 Loop time of 21.1233 on 1 procs for 1000 steps with 2000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.341 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.861 | 20.861 | 20.861 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059149 | 0.059149 | 0.059149 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19033 | 0.19033 | 0.19033 | 0.0 | 0.90 Other | | 0.01265 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611952 ave 611952 max 611952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611952 Ave neighs/atom = 305.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838616973874, Press = -1.03500031967929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17308.018 -17308.018 -17393.785 -17393.785 331.92642 331.92642 31541.287 31541.287 1702.4839 1702.4839 81000 -17312.179 -17312.179 -17396.466 -17396.466 326.1994 326.1994 31552.982 31552.982 50.474381 50.474381 Loop time of 20.7892 on 1 procs for 1000 steps with 2000 atoms Performance: 4.156 ns/day, 5.775 hours/ns, 48.102 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.502 | 20.502 | 20.502 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16935 | 0.16935 | 0.16935 | 0.0 | 0.81 Other | | 0.01278 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612384 ave 612384 max 612384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612384 Ave neighs/atom = 306.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.835108024148, Press = -0.755164609414732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17312.179 -17312.179 -17396.466 -17396.466 326.1994 326.1994 31552.982 31552.982 50.474381 50.474381 82000 -17307.778 -17307.778 -17394.047 -17394.047 333.86971 333.86971 31553.689 31553.689 371.28303 371.28303 Loop time of 20.6505 on 1 procs for 1000 steps with 2000 atoms Performance: 4.184 ns/day, 5.736 hours/ns, 48.425 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.341 | 20.341 | 20.341 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099195 | 0.099195 | 0.099195 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19761 | 0.19761 | 0.19761 | 0.0 | 0.96 Other | | 0.01243 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612276 ave 612276 max 612276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612276 Ave neighs/atom = 306.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816167252839, Press = -0.875489560210677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17307.778 -17307.778 -17394.047 -17394.047 333.86971 333.86971 31553.689 31553.689 371.28303 371.28303 83000 -17307.112 -17307.112 -17393.676 -17393.676 335.01297 335.01297 31555.847 31555.847 197.01022 197.01022 Loop time of 19.4299 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.467 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.185 | 19.185 | 19.185 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05924 | 0.05924 | 0.05924 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17268 | 0.17268 | 0.17268 | 0.0 | 0.89 Other | | 0.01322 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612194 ave 612194 max 612194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612194 Ave neighs/atom = 306.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.789816411616, Press = -0.49094954153391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17307.112 -17307.112 -17393.676 -17393.676 335.01297 335.01297 31555.847 31555.847 197.01022 197.01022 84000 -17307.384 -17307.384 -17394.83 -17394.83 338.42405 338.42405 31583.151 31583.151 -2799.96 -2799.96 Loop time of 21.5416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.011 ns/day, 5.984 hours/ns, 46.422 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.29 | 21.29 | 21.29 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059256 | 0.059256 | 0.059256 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17983 | 0.17983 | 0.17983 | 0.0 | 0.83 Other | | 0.01256 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611918 ave 611918 max 611918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611918 Ave neighs/atom = 305.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.828671920109, Press = -1.26155207494312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17307.384 -17307.384 -17394.83 -17394.83 338.42405 338.42405 31583.151 31583.151 -2799.96 -2799.96 85000 -17305.891 -17305.891 -17392.659 -17392.659 335.80196 335.80196 31537.268 31537.268 2183.2455 2183.2455 Loop time of 19.101 on 1 procs for 1000 steps with 2000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.353 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.86 | 18.86 | 18.86 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07915 | 0.07915 | 0.07915 | 0.0 | 0.41 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.78 Other | | 0.0126 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611260 ave 611260 max 611260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611260 Ave neighs/atom = 305.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.847631067306, Press = -1.49437779548483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17305.891 -17305.891 -17392.659 -17392.659 335.80196 335.80196 31537.268 31537.268 2183.2455 2183.2455 86000 -17308.815 -17308.815 -17393.927 -17393.927 329.39367 329.39367 31534.586 31534.586 2253.0118 2253.0118 Loop time of 20.1156 on 1 procs for 1000 steps with 2000 atoms Performance: 4.295 ns/day, 5.588 hours/ns, 49.713 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.875 | 19.875 | 19.875 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07919 | 0.07919 | 0.07919 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.74 Other | | 0.01239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612180 ave 612180 max 612180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612180 Ave neighs/atom = 306.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.867945686849, Press = -0.334557168227302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17308.815 -17308.815 -17393.927 -17393.927 329.39367 329.39367 31534.586 31534.586 2253.0118 2253.0118 87000 -17306.516 -17306.516 -17394.122 -17394.122 339.04388 339.04388 31581.509 31581.509 -2640.0143 -2640.0143 Loop time of 20.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.188 ns/day, 5.731 hours/ns, 48.471 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.379 | 20.379 | 20.379 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039172 | 0.039172 | 0.039172 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17894 | 0.17894 | 0.17894 | 0.0 | 0.87 Other | | 0.03354 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612464 ave 612464 max 612464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612464 Ave neighs/atom = 306.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.879536056581, Press = -0.694385354738365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17306.516 -17306.516 -17394.122 -17394.122 339.04388 339.04388 31581.509 31581.509 -2640.0143 -2640.0143 88000 -17308.654 -17308.654 -17394.838 -17394.838 333.54451 333.54451 31565.563 31565.563 -1012.0638 -1012.0638 Loop time of 19.4294 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.468 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.188 | 19.188 | 19.188 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11952 | 0.11952 | 0.11952 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.56 Other | | 0.01253 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610608 ave 610608 max 610608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610608 Ave neighs/atom = 305.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.927006764063, Press = -1.37892975607798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17308.654 -17308.654 -17394.838 -17394.838 333.54451 333.54451 31565.563 31565.563 -1012.0638 -1012.0638 89000 -17302.925 -17302.925 -17390.44 -17390.44 338.69228 338.69228 31551.176 31551.176 975.21895 975.21895 Loop time of 20.4108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.994 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.17 | 20.17 | 20.17 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079428 | 0.079428 | 0.079428 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.73 Other | | 0.01255 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611426 ave 611426 max 611426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611426 Ave neighs/atom = 305.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.941532385216, Press = -0.929065436532816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17302.925 -17302.925 -17390.44 -17390.44 338.69228 338.69228 31551.176 31551.176 975.21895 975.21895 90000 -17308.673 -17308.673 -17394.875 -17394.875 333.61009 333.61009 31561.625 31561.625 -632.70645 -632.70645 Loop time of 19.2787 on 1 procs for 1000 steps with 2000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.871 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.038 | 19.038 | 19.038 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059317 | 0.059317 | 0.059317 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 0.88 Other | | 0.01258 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611870 ave 611870 max 611870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611870 Ave neighs/atom = 305.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.976741201459, Press = -0.595332210599448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17308.673 -17308.673 -17394.875 -17394.875 333.61009 333.61009 31561.625 31561.625 -632.70645 -632.70645 91000 -17303.577 -17303.577 -17391.91 -17391.91 341.85905 341.85905 31582.664 31582.664 -2364.0861 -2364.0861 Loop time of 21.6917 on 1 procs for 1000 steps with 2000 atoms Performance: 3.983 ns/day, 6.025 hours/ns, 46.101 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.4 | 21.4 | 21.4 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059444 | 0.059444 | 0.059444 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21991 | 0.21991 | 0.21991 | 0.0 | 1.01 Other | | 0.01263 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611964 ave 611964 max 611964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611964 Ave neighs/atom = 305.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.995436122491, Press = -1.00329782564803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17303.577 -17303.577 -17391.91 -17391.91 341.85905 341.85905 31582.664 31582.664 -2364.0861 -2364.0861 92000 -17309.891 -17309.891 -17396.4 -17396.4 334.79837 334.79837 31556.063 31556.063 -172.79195 -172.79195 Loop time of 21.4796 on 1 procs for 1000 steps with 2000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.556 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.146 | 21.146 | 21.146 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059097 | 0.059097 | 0.059097 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2611 | 0.2611 | 0.2611 | 0.0 | 1.22 Other | | 0.0129 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610366 ave 610366 max 610366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610366 Ave neighs/atom = 305.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.022761895653, Press = -1.98299894960318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17309.891 -17309.891 -17396.4 -17396.4 334.79837 334.79837 31556.063 31556.063 -172.79195 -172.79195 93000 -17309.968 -17309.968 -17396.209 -17396.209 333.76137 333.76137 31512.843 31512.843 4261.1876 4261.1876 Loop time of 21.0909 on 1 procs for 1000 steps with 2000 atoms Performance: 4.097 ns/day, 5.859 hours/ns, 47.414 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.728 | 20.728 | 20.728 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039543 | 0.039543 | 0.039543 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29082 | 0.29082 | 0.29082 | 0.0 | 1.38 Other | | 0.03277 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612434 ave 612434 max 612434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612434 Ave neighs/atom = 306.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.047009361473, Press = -0.691127508698326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17309.968 -17309.968 -17396.209 -17396.209 333.76137 333.76137 31512.843 31512.843 4261.1876 4261.1876 94000 -17305.564 -17305.564 -17392.029 -17392.029 334.62946 334.62946 31558.072 31558.072 229.22794 229.22794 Loop time of 19.956 on 1 procs for 1000 steps with 2000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.110 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.658 | 19.658 | 19.658 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07935 | 0.07935 | 0.07935 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20629 | 0.20629 | 0.20629 | 0.0 | 1.03 Other | | 0.01245 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613670 ave 613670 max 613670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613670 Ave neighs/atom = 306.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.059258419139, Press = -0.348674504243557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17305.564 -17305.564 -17392.029 -17392.029 334.62946 334.62946 31558.072 31558.072 229.22794 229.22794 95000 -17308.575 -17308.575 -17396.636 -17396.636 340.80467 340.80467 31574.722 31574.722 -2236.6331 -2236.6331 Loop time of 19.0847 on 1 procs for 1000 steps with 2000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.398 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.823 | 18.823 | 18.823 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078755 | 0.078755 | 0.078755 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.58 Other | | 0.07258 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612376 ave 612376 max 612376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612376 Ave neighs/atom = 306.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.051448514497, Press = -0.733414107929131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17308.575 -17308.575 -17396.636 -17396.636 340.80467 340.80467 31574.722 31574.722 -2236.6331 -2236.6331 96000 -17308.516 -17308.516 -17394.4 -17394.4 332.37957 332.37957 31565.762 31565.762 -873.56057 -873.56057 Loop time of 20.1697 on 1 procs for 1000 steps with 2000 atoms Performance: 4.284 ns/day, 5.603 hours/ns, 49.579 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.983 | 19.983 | 19.983 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044486 | 0.044486 | 0.044486 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.64 Other | | 0.01251 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610892 ave 610892 max 610892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610892 Ave neighs/atom = 305.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.054713301887, Press = -1.30860747325641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17308.516 -17308.516 -17394.4 -17394.4 332.37957 332.37957 31565.762 31565.762 -873.56057 -873.56057 97000 -17309.316 -17309.316 -17396.27 -17396.27 336.52019 336.52019 31522.96 31522.96 3197.2957 3197.2957 Loop time of 18.7066 on 1 procs for 1000 steps with 2000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.457 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.431 | 18.431 | 18.431 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072698 | 0.072698 | 0.072698 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 0.91 Other | | 0.03256 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611998 ave 611998 max 611998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611998 Ave neighs/atom = 305.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.027756419964, Press = -0.900401216951097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17309.316 -17309.316 -17396.27 -17396.27 336.52019 336.52019 31522.96 31522.96 3197.2957 3197.2957 98000 -17311.359 -17311.359 -17396.347 -17396.347 328.91226 328.91226 31542.339 31542.339 1258.2806 1258.2806 Loop time of 22.9782 on 1 procs for 1000 steps with 2000 atoms Performance: 3.760 ns/day, 6.383 hours/ns, 43.519 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.755 | 22.755 | 22.755 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079733 | 0.079733 | 0.079733 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.57 Other | | 0.01274 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613400 ave 613400 max 613400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613400 Ave neighs/atom = 306.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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