# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199998259544394*${_u_distance} variable latticeconst_converted equal 3.5199998259544394*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999982595444 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000355005 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.201530518 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.201530518/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.201530518/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.201530518/(1*1*${_u_distance}) variable V0_metal equal 43614.201530518/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.201530518*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.201530518 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.202 43614.202 4217.5693 4217.5693 1000 -17440.171 -17440.171 -17613.379 -17613.379 335.08193 335.08193 44323.734 44323.734 -1006.3622 -1006.3622 Loop time of 22.0161 on 1 procs for 1000 steps with 4000 atoms Performance: 3.924 ns/day, 6.116 hours/ns, 45.421 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.36 | 21.36 | 21.36 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099241 | 0.099241 | 0.099241 | 0.0 | 0.45 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.45706 | 0.45706 | 0.45706 | 0.0 | 2.08 Other | | 0.0995 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17440.171 -17440.171 -17613.379 -17613.379 335.08193 335.08193 44323.734 44323.734 -1006.3622 -1006.3622 2000 -17455.702 -17455.702 -17625.724 -17625.724 328.91766 328.91766 44267.047 44267.047 -351.95974 -351.95974 Loop time of 23.3232 on 1 procs for 1000 steps with 4000 atoms Performance: 3.704 ns/day, 6.479 hours/ns, 42.876 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.837 | 22.837 | 22.837 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079453 | 0.079453 | 0.079453 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.31772 | 0.31772 | 0.31772 | 0.0 | 1.36 Other | | 0.08943 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529562 ave 529562 max 529562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529562 Ave neighs/atom = 132.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17455.702 -17455.702 -17625.724 -17625.724 328.91766 328.91766 44267.047 44267.047 -351.95974 -351.95974 3000 -17446.154 -17446.154 -17622.437 -17622.437 341.03163 341.03163 44250.699 44250.699 897.88882 897.88882 Loop time of 25.4191 on 1 procs for 1000 steps with 4000 atoms Performance: 3.399 ns/day, 7.061 hours/ns, 39.340 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.741 | 24.741 | 24.741 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13974 | 0.13974 | 0.13974 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45882 | 0.45882 | 0.45882 | 0.0 | 1.81 Other | | 0.07987 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531074 ave 531074 max 531074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531074 Ave neighs/atom = 132.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17446.154 -17446.154 -17622.437 -17622.437 341.03163 341.03163 44250.699 44250.699 897.88882 897.88882 4000 -17452.641 -17452.641 -17626.02 -17626.02 335.41349 335.41349 44284.95 44284.95 -964.32905 -964.32905 Loop time of 24.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 3.469 ns/day, 6.918 hours/ns, 40.154 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.306 | 24.306 | 24.306 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09976 | 0.09976 | 0.09976 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45868 | 0.45868 | 0.45868 | 0.0 | 1.84 Other | | 0.0398 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531180 ave 531180 max 531180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531180 Ave neighs/atom = 132.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17452.641 -17452.641 -17626.02 -17626.02 335.41349 335.41349 44284.95 44284.95 -964.32905 -964.32905 5000 -17450.892 -17450.892 -17619.831 -17619.831 326.82302 326.82302 44224.383 44224.383 2099.4512 2099.4512 Loop time of 25.4662 on 1 procs for 1000 steps with 4000 atoms Performance: 3.393 ns/day, 7.074 hours/ns, 39.268 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.799 | 24.799 | 24.799 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 0.47 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.48831 | 0.48831 | 0.48831 | 0.0 | 1.92 Other | | 0.05961 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530934 ave 530934 max 530934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530934 Ave neighs/atom = 132.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.032573264408, Press = -244.960246565914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17450.892 -17450.892 -17619.831 -17619.831 326.82302 326.82302 44224.383 44224.383 2099.4512 2099.4512 6000 -17449.535 -17449.535 -17617.508 -17617.508 324.95513 324.95513 44337.427 44337.427 -2166.0617 -2166.0617 Loop time of 25.0962 on 1 procs for 1000 steps with 4000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.847 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.46 | 24.46 | 24.46 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14311 | 0.14311 | 0.14311 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41328 | 0.41328 | 0.41328 | 0.0 | 1.65 Other | | 0.07987 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531162 ave 531162 max 531162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531162 Ave neighs/atom = 132.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.397240189947, Press = -36.8416525060991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.535 -17449.535 -17617.508 -17617.508 324.95513 324.95513 44337.427 44337.427 -2166.0617 -2166.0617 7000 -17453.596 -17453.596 -17625.341 -17625.341 332.25125 332.25125 44229.922 44229.922 1192.5632 1192.5632 Loop time of 24.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 3.552 ns/day, 6.756 hours/ns, 41.113 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.684 | 23.684 | 23.684 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099004 | 0.099004 | 0.099004 | 0.0 | 0.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.52052 | 0.52052 | 0.52052 | 0.0 | 2.14 Other | | 0.01957 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529884 ave 529884 max 529884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529884 Ave neighs/atom = 132.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081498802875, Press = 20.0851289676608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17453.596 -17453.596 -17625.341 -17625.341 332.25125 332.25125 44229.922 44229.922 1192.5632 1192.5632 8000 -17449.651 -17449.651 -17625.521 -17625.521 340.23258 340.23258 44269.122 44269.122 -231.1753 -231.1753 Loop time of 24.491 on 1 procs for 1000 steps with 4000 atoms Performance: 3.528 ns/day, 6.803 hours/ns, 40.831 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.958 | 23.958 | 23.958 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099733 | 0.099733 | 0.099733 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39382 | 0.39382 | 0.39382 | 0.0 | 1.61 Other | | 0.0398 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531240 ave 531240 max 531240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531240 Ave neighs/atom = 132.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.959052382291, Press = -23.4029170560562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17449.651 -17449.651 -17625.521 -17625.521 340.23258 340.23258 44269.122 44269.122 -231.1753 -231.1753 9000 -17452.867 -17452.867 -17621.767 -17621.767 326.74781 326.74781 44295.729 44295.729 -962.35163 -962.35163 Loop time of 23.8393 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.622 hours/ns, 41.947 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.245 | 23.245 | 23.245 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099035 | 0.099035 | 0.099035 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4761 | 0.4761 | 0.4761 | 0.0 | 2.00 Other | | 0.01948 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531054 ave 531054 max 531054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531054 Ave neighs/atom = 132.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.99606087226, Press = 1.55441410784522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17452.867 -17452.867 -17621.767 -17621.767 326.74781 326.74781 44295.729 44295.729 -962.35163 -962.35163 10000 -17448.794 -17448.794 -17621.844 -17621.844 334.77695 334.77695 44250.4 44250.4 892.44877 892.44877 Loop time of 25.1309 on 1 procs for 1000 steps with 4000 atoms Performance: 3.438 ns/day, 6.981 hours/ns, 39.792 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.452 | 24.452 | 24.452 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.57 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.49626 | 0.49626 | 0.49626 | 0.0 | 1.97 Other | | 0.04042 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530494 ave 530494 max 530494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530494 Ave neighs/atom = 132.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.023769588962, Press = -2.23244711402211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17448.794 -17448.794 -17621.844 -17621.844 334.77695 334.77695 44250.4 44250.4 892.44877 892.44877 11000 -17453.466 -17453.466 -17622.579 -17622.579 327.15902 327.15902 44281.574 44281.574 -502.53829 -502.53829 Loop time of 23.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 3.703 ns/day, 6.482 hours/ns, 42.855 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.555 | 22.555 | 22.555 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13943 | 0.13943 | 0.13943 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55981 | 0.55981 | 0.55981 | 0.0 | 2.40 Other | | 0.07987 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530898 ave 530898 max 530898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530898 Ave neighs/atom = 132.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.622729798932, Press = -7.52283902550482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17453.466 -17453.466 -17622.579 -17622.579 327.15902 327.15902 44281.574 44281.574 -502.53829 -502.53829 12000 -17450.599 -17450.599 -17623.134 -17623.134 333.77916 333.77916 44278.372 44278.372 -416.92895 -416.92895 Loop time of 23.3176 on 1 procs for 1000 steps with 4000 atoms Performance: 3.705 ns/day, 6.477 hours/ns, 42.886 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.637 | 22.637 | 22.637 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19056 | 0.19056 | 0.19056 | 0.0 | 0.82 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44983 | 0.44983 | 0.44983 | 0.0 | 1.93 Other | | 0.03969 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530952 ave 530952 max 530952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530952 Ave neighs/atom = 132.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.635530176018, Press = 3.63609301121819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17450.599 -17450.599 -17623.134 -17623.134 333.77916 333.77916 44278.372 44278.372 -416.92895 -416.92895 13000 -17451.373 -17451.373 -17624.029 -17624.029 334.01457 334.01457 44224.476 44224.476 1648.4029 1648.4029 Loop time of 23.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 3.754 ns/day, 6.393 hours/ns, 43.453 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.458 | 22.458 | 22.458 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039257 | 0.039257 | 0.039257 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47679 | 0.47679 | 0.47679 | 0.0 | 2.07 Other | | 0.0396 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530928 ave 530928 max 530928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530928 Ave neighs/atom = 132.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.423332723289, Press = -6.66624725504131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17451.373 -17451.373 -17624.029 -17624.029 334.01457 334.01457 44224.476 44224.476 1648.4029 1648.4029 14000 -17447.027 -17447.027 -17620.758 -17620.758 336.09389 336.09389 44379.237 44379.237 -4117.8651 -4117.8651 Loop time of 23.6779 on 1 procs for 1000 steps with 4000 atoms Performance: 3.649 ns/day, 6.577 hours/ns, 42.234 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.014 | 23.014 | 23.014 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12043 | 0.12043 | 0.12043 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52359 | 0.52359 | 0.52359 | 0.0 | 2.21 Other | | 0.01966 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531352 ave 531352 max 531352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531352 Ave neighs/atom = 132.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.489248399823, Press = -4.53651066339995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17447.027 -17447.027 -17620.758 -17620.758 336.09389 336.09389 44379.237 44379.237 -4117.8651 -4117.8651 15000 -17450.015 -17450.015 -17622.466 -17622.466 333.61765 333.61765 44233.887 44233.887 1459.5899 1459.5899 Loop time of 24.1458 on 1 procs for 1000 steps with 4000 atoms Performance: 3.578 ns/day, 6.707 hours/ns, 41.415 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.514 | 23.514 | 23.514 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079125 | 0.079125 | 0.079125 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49329 | 0.49329 | 0.49329 | 0.0 | 2.04 Other | | 0.05975 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529914 ave 529914 max 529914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529914 Ave neighs/atom = 132.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.587038630651, Press = 3.5061326133653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17450.015 -17450.015 -17622.466 -17622.466 333.61765 333.61765 44233.887 44233.887 1459.5899 1459.5899 16000 -17451.118 -17451.118 -17625.487 -17625.487 337.32846 337.32846 44268.697 44268.697 -288.90091 -288.90091 Loop time of 21.7503 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.976 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.047 | 21.047 | 21.047 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43279 | 0.43279 | 0.43279 | 0.0 | 1.99 Other | | 0.1431 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531174 ave 531174 max 531174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531174 Ave neighs/atom = 132.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832910771792, Press = -4.61438426859258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17451.118 -17451.118 -17625.487 -17625.487 337.32846 337.32846 44268.697 44268.697 -288.90091 -288.90091 17000 -17445.974 -17445.974 -17618.725 -17618.725 334.19962 334.19962 44292.649 44292.649 -429.12483 -429.12483 Loop time of 21.8685 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.075 hours/ns, 45.728 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.286 | 21.286 | 21.286 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13978 | 0.13978 | 0.13978 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3629 | 0.3629 | 0.3629 | 0.0 | 1.66 Other | | 0.07991 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531066 ave 531066 max 531066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531066 Ave neighs/atom = 132.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.962934641372, Press = 1.79386497426837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17445.974 -17445.974 -17618.725 -17618.725 334.19962 334.19962 44292.649 44292.649 -429.12483 -429.12483 18000 -17451.103 -17451.103 -17625.901 -17625.901 338.15906 338.15906 44213.985 44213.985 1859.3232 1859.3232 Loop time of 22.2609 on 1 procs for 1000 steps with 4000 atoms Performance: 3.881 ns/day, 6.184 hours/ns, 44.922 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.719 | 21.719 | 21.719 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038972 | 0.038972 | 0.038972 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42311 | 0.42311 | 0.42311 | 0.0 | 1.90 Other | | 0.07975 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530310 ave 530310 max 530310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530310 Ave neighs/atom = 132.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.018382859209, Press = -0.699716822998031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17451.103 -17451.103 -17625.901 -17625.901 338.15906 338.15906 44213.985 44213.985 1859.3232 1859.3232 19000 -17451.318 -17451.318 -17623.017 -17623.017 332.16282 332.16282 44353.706 44353.706 -3411.6452 -3411.6452 Loop time of 21.6617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.017 hours/ns, 46.164 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.13 | 21.13 | 21.13 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34264 | 0.34264 | 0.34264 | 0.0 | 1.58 Other | | 0.06978 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531430 ave 531430 max 531430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531430 Ave neighs/atom = 132.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.00506786219, Press = -5.20155770802593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17451.318 -17451.318 -17623.017 -17623.017 332.16282 332.16282 44353.706 44353.706 -3411.6452 -3411.6452 20000 -17450.25 -17450.25 -17623.11 -17623.11 334.40915 334.40915 44260.859 44260.859 275.26138 275.26138 Loop time of 19.288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.846 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.835 | 18.835 | 18.835 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058467 | 0.058467 | 0.058467 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35236 | 0.35236 | 0.35236 | 0.0 | 1.83 Other | | 0.04183 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530666 ave 530666 max 530666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530666 Ave neighs/atom = 132.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852251736525, Press = 3.55363461730197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17450.25 -17450.25 -17623.11 -17623.11 334.40915 334.40915 44260.859 44260.859 275.26138 275.26138 21000 -17453.883 -17453.883 -17626.679 -17626.679 334.28444 334.28444 44246.247 44246.247 438.97212 438.97212 Loop time of 19.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.152 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.4 | 19.4 | 19.4 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058733 | 0.058733 | 0.058733 | 0.0 | 0.29 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.44169 | 0.44169 | 0.44169 | 0.0 | 2.22 Other | | 0.03947 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530986 ave 530986 max 530986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530986 Ave neighs/atom = 132.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868959171966, Press = -2.28750608826833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17453.883 -17453.883 -17626.679 -17626.679 334.28444 334.28444 44246.247 44246.247 438.97212 438.97212 22000 -17447.363 -17447.363 -17621.413 -17621.413 336.71061 336.71061 44311.999 44311.999 -1469.7317 -1469.7317 Loop time of 19.3144 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.775 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.854 | 18.854 | 18.854 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34205 | 0.34205 | 0.34205 | 0.0 | 1.77 Other | | 0.07961 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531264 ave 531264 max 531264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531264 Ave neighs/atom = 132.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858387516364, Press = 0.0602312192807572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17447.363 -17447.363 -17621.413 -17621.413 336.71061 336.71061 44311.999 44311.999 -1469.7317 -1469.7317 23000 -17453.416 -17453.416 -17624.108 -17624.108 330.21561 330.21561 44207.228 44207.228 2282.1691 2282.1691 Loop time of 18.8635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.012 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.434 | 18.434 | 18.434 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.159 | 0.159 | 0.159 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25102 | 0.25102 | 0.25102 | 0.0 | 1.33 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530198 ave 530198 max 530198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530198 Ave neighs/atom = 132.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906982361876, Press = 0.820787018446626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17453.416 -17453.416 -17624.108 -17624.108 330.21561 330.21561 44207.228 44207.228 2282.1691 2282.1691 24000 -17449.427 -17449.427 -17622.957 -17622.957 335.70559 335.70559 44297.604 44297.604 -1083.5093 -1083.5093 Loop time of 19.8548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.366 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.38 | 19.38 | 19.38 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091612 | 0.091612 | 0.091612 | 0.0 | 0.46 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.36338 | 0.36338 | 0.36338 | 0.0 | 1.83 Other | | 0.01981 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531420 ave 531420 max 531420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531420 Ave neighs/atom = 132.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804005083006, Press = -4.98826997968235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17449.427 -17449.427 -17622.957 -17622.957 335.70559 335.70559 44297.604 44297.604 -1083.5093 -1083.5093 25000 -17455.289 -17455.289 -17624.32 -17624.32 327.00289 327.00289 44282.06 44282.06 -782.77188 -782.77188 Loop time of 19.1492 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.222 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.692 | 18.692 | 18.692 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2362 | 0.2362 | 0.2362 | 0.0 | 1.23 Other | | 0.102 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530666 ave 530666 max 530666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530666 Ave neighs/atom = 132.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.764886101325, Press = 2.20855066063151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17455.289 -17455.289 -17624.32 -17624.32 327.00289 327.00289 44282.06 44282.06 -782.77188 -782.77188 26000 -17451.856 -17451.856 -17623.948 -17623.948 332.92307 332.92307 44237.894 44237.894 1133.8496 1133.8496 Loop time of 19.8881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.524 hours/ns, 50.281 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.382 | 19.382 | 19.382 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079155 | 0.079155 | 0.079155 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40777 | 0.40777 | 0.40777 | 0.0 | 2.05 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530706 ave 530706 max 530706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530706 Ave neighs/atom = 132.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825069955717, Press = -0.513577974758718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17451.856 -17451.856 -17623.948 -17623.948 332.92307 332.92307 44237.894 44237.894 1133.8496 1133.8496 27000 -17452.128 -17452.128 -17623.389 -17623.389 331.31477 331.31477 44276.484 44276.484 -431.38992 -431.38992 Loop time of 20.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.287 ns/day, 5.598 hours/ns, 49.622 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.767 | 19.767 | 19.767 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.50 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26541 | 0.26541 | 0.26541 | 0.0 | 1.32 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531126 ave 531126 max 531126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531126 Ave neighs/atom = 132.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87936306988, Press = -0.197164747009121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17452.128 -17452.128 -17623.389 -17623.389 331.31477 331.31477 44276.484 44276.484 -431.38992 -431.38992 28000 -17451.043 -17451.043 -17622.82 -17622.82 332.31312 332.31312 44239.138 44239.138 1180.4089 1180.4089 Loop time of 20.6209 on 1 procs for 1000 steps with 4000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.495 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.121 | 20.121 | 20.121 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061138 | 0.061138 | 0.061138 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41835 | 0.41835 | 0.41835 | 0.0 | 2.03 Other | | 0.02043 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530712 ave 530712 max 530712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530712 Ave neighs/atom = 132.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880192396772, Press = 1.06362906059453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17451.043 -17451.043 -17622.82 -17622.82 332.31312 332.31312 44239.138 44239.138 1180.4089 1180.4089 29000 -17453.725 -17453.725 -17622.21 -17622.21 325.94497 325.94497 44252.725 44252.725 640.92036 640.92036 Loop time of 18.5853 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.163 hours/ns, 53.806 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.163 | 18.163 | 18.163 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099379 | 0.099379 | 0.099379 | 0.0 | 0.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30256 | 0.30256 | 0.30256 | 0.0 | 1.63 Other | | 0.01995 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531204 ave 531204 max 531204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531204 Ave neighs/atom = 132.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819520406583, Press = -5.14596156080418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17453.725 -17453.725 -17622.21 -17622.21 325.94497 325.94497 44252.725 44252.725 640.92036 640.92036 30000 -17449.635 -17449.635 -17621.984 -17621.984 333.4198 333.4198 44312.041 44312.041 -1643.2887 -1643.2887 Loop time of 19.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.313 hours/ns, 52.286 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.662 | 18.662 | 18.662 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078794 | 0.078794 | 0.078794 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30525 | 0.30525 | 0.30525 | 0.0 | 1.60 Other | | 0.07955 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531020 ave 531020 max 531020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531020 Ave neighs/atom = 132.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77553645107, Press = 1.75772017301712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17449.635 -17449.635 -17621.984 -17621.984 333.4198 333.4198 44312.041 44312.041 -1643.2887 -1643.2887 31000 -17451.606 -17451.606 -17625.895 -17625.895 337.17432 337.17432 44225.003 44225.003 1409.3481 1409.3481 Loop time of 18.6645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.578 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44262 | 0.44262 | 0.44262 | 0.0 | 2.37 Other | | 0.07965 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530538 ave 530538 max 530538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530538 Ave neighs/atom = 132.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.790280259052, Press = -0.290010065645037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17451.606 -17451.606 -17625.895 -17625.895 337.17432 337.17432 44225.003 44225.003 1409.3481 1409.3481 32000 -17450.416 -17450.416 -17621.961 -17621.961 331.86455 331.86455 44290.917 44290.917 -735.39067 -735.39067 Loop time of 17.8981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.872 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.528 | 17.528 | 17.528 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088947 | 0.088947 | 0.088947 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26134 | 0.26134 | 0.26134 | 0.0 | 1.46 Other | | 0.01949 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531182 ave 531182 max 531182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531182 Ave neighs/atom = 132.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.754609712017, Press = -1.13888420851982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17450.416 -17450.416 -17621.961 -17621.961 331.86455 331.86455 44290.917 44290.917 -735.39067 -735.39067 33000 -17450.811 -17450.811 -17623.733 -17623.733 334.53019 334.53019 44287.133 44287.133 -780.97147 -780.97147 Loop time of 17.7174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.922 hours/ns, 56.442 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.265 | 17.265 | 17.265 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099219 | 0.099219 | 0.099219 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33335 | 0.33335 | 0.33335 | 0.0 | 1.88 Other | | 0.01976 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530532 ave 530532 max 530532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530532 Ave neighs/atom = 132.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.784125575273, Press = 0.895026157735816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17450.811 -17450.811 -17623.733 -17623.733 334.53019 334.53019 44287.133 44287.133 -780.97147 -780.97147 34000 -17446.074 -17446.074 -17621.049 -17621.049 338.50015 338.50015 44196.437 44196.437 3149.0604 3149.0604 Loop time of 13.4968 on 1 procs for 1000 steps with 4000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.091 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.139 | 13.139 | 13.139 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078382 | 0.078382 | 0.078382 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2597 | 0.2597 | 0.2597 | 0.0 | 1.92 Other | | 0.01945 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530732 ave 530732 max 530732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530732 Ave neighs/atom = 132.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.805689772162, Press = -0.881585587233007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17446.074 -17446.074 -17621.049 -17621.049 338.50015 338.50015 44196.437 44196.437 3149.0604 3149.0604 35000 -17454.632 -17454.632 -17623.121 -17623.121 325.95311 325.95311 44325.185 44325.185 -2317.584 -2317.584 Loop time of 17.554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.967 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.035 | 17.035 | 17.035 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098974 | 0.098974 | 0.098974 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38051 | 0.38051 | 0.38051 | 0.0 | 2.17 Other | | 0.03976 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531028 ave 531028 max 531028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531028 Ave neighs/atom = 132.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855640913901, Press = -1.592639247372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17454.632 -17454.632 -17623.121 -17623.121 325.95311 325.95311 44325.185 44325.185 -2317.584 -2317.584 36000 -17453.366 -17453.366 -17623.329 -17623.329 328.80381 328.80381 44241.205 44241.205 955.51818 955.51818 Loop time of 15.7082 on 1 procs for 1000 steps with 4000 atoms Performance: 5.500 ns/day, 4.363 hours/ns, 63.661 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.247 | 15.247 | 15.247 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088688 | 0.088688 | 0.088688 | 0.0 | 0.56 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3329 | 0.3329 | 0.3329 | 0.0 | 2.12 Other | | 0.03941 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530162 ave 530162 max 530162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530162 Ave neighs/atom = 132.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859327131703, Press = 1.35680715375533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17453.366 -17453.366 -17623.329 -17623.329 328.80381 328.80381 44241.205 44241.205 955.51818 955.51818 37000 -17450.763 -17450.763 -17622.296 -17622.296 331.84284 331.84284 44266.115 44266.115 195.24413 195.24413 Loop time of 17.1477 on 1 procs for 1000 steps with 4000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.317 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.707 | 16.707 | 16.707 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038722 | 0.038722 | 0.038722 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 1.99 Other | | 0.06061 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530858 ave 530858 max 530858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530858 Ave neighs/atom = 132.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881453911323, Press = -1.60459262382321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17450.763 -17450.763 -17622.296 -17622.296 331.84284 331.84284 44266.115 44266.115 195.24413 195.24413 38000 -17452.881 -17452.881 -17624.989 -17624.989 332.95539 332.95539 44290.968 44290.968 -1178.6232 -1178.6232 Loop time of 17.3115 on 1 procs for 1000 steps with 4000 atoms Performance: 4.991 ns/day, 4.809 hours/ns, 57.765 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.812 | 16.812 | 16.812 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098531 | 0.098531 | 0.098531 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36077 | 0.36077 | 0.36077 | 0.0 | 2.08 Other | | 0.03973 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530886 ave 530886 max 530886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530886 Ave neighs/atom = 132.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8137652808, Press = 0.538570301340237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17452.881 -17452.881 -17624.989 -17624.989 332.95539 332.95539 44290.968 44290.968 -1178.6232 -1178.6232 39000 -17445.612 -17445.612 -17622.609 -17622.609 342.41302 342.41302 44205.811 44205.811 2707.5425 2707.5425 Loop time of 16.4308 on 1 procs for 1000 steps with 4000 atoms Performance: 5.258 ns/day, 4.564 hours/ns, 60.861 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.989 | 15.989 | 15.989 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058556 | 0.058556 | 0.058556 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36348 | 0.36348 | 0.36348 | 0.0 | 2.21 Other | | 0.0198 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530714 ave 530714 max 530714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530714 Ave neighs/atom = 132.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847558664077, Press = 0.190216882887165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17445.612 -17445.612 -17622.609 -17622.609 342.41302 342.41302 44205.811 44205.811 2707.5425 2707.5425 40000 -17453.142 -17453.142 -17621.757 -17621.757 326.19658 326.19658 44334.429 44334.429 -2560.8324 -2560.8324 Loop time of 16.1442 on 1 procs for 1000 steps with 4000 atoms Performance: 5.352 ns/day, 4.484 hours/ns, 61.942 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.8 | 15.8 | 15.8 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058801 | 0.058801 | 0.058801 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2655 | 0.2655 | 0.2655 | 0.0 | 1.64 Other | | 0.01981 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531102 ave 531102 max 531102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531102 Ave neighs/atom = 132.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907665886419, Press = -1.81400919129817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17453.142 -17453.142 -17621.757 -17621.757 326.19658 326.19658 44334.429 44334.429 -2560.8324 -2560.8324 41000 -17444.78 -17444.78 -17622.517 -17622.517 343.84316 343.84316 44285.58 44285.58 -543.34679 -543.34679 Loop time of 17.0327 on 1 procs for 1000 steps with 4000 atoms Performance: 5.073 ns/day, 4.731 hours/ns, 58.710 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.652 | 16.652 | 16.652 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078368 | 0.078368 | 0.078368 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26249 | 0.26249 | 0.26249 | 0.0 | 1.54 Other | | 0.03951 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530360 ave 530360 max 530360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530360 Ave neighs/atom = 132.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.955826753003, Press = 1.08306815186777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17444.78 -17444.78 -17622.517 -17622.517 343.84316 343.84316 44285.58 44285.58 -543.34679 -543.34679 42000 -17451.287 -17451.287 -17625.028 -17625.028 336.1144 336.1144 44241.562 44241.562 872.50235 872.50235 Loop time of 17.1789 on 1 procs for 1000 steps with 4000 atoms Performance: 5.029 ns/day, 4.772 hours/ns, 58.211 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.718 | 16.718 | 16.718 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058833 | 0.058833 | 0.058833 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38294 | 0.38294 | 0.38294 | 0.0 | 2.23 Other | | 0.01955 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530476 ave 530476 max 530476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530476 Ave neighs/atom = 132.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.998219190672, Press = -0.78573590658287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17451.287 -17451.287 -17625.028 -17625.028 336.1144 336.1144 44241.562 44241.562 872.50235 872.50235 43000 -17450.543 -17450.543 -17618.681 -17618.681 325.27421 325.27421 44304.409 44304.409 -980.34426 -980.34426 Loop time of 16.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 5.286 ns/day, 4.541 hours/ns, 61.178 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.957 | 15.957 | 15.957 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088347 | 0.088347 | 0.088347 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28093 | 0.28093 | 0.28093 | 0.0 | 1.72 Other | | 0.01961 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531164 ave 531164 max 531164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531164 Ave neighs/atom = 132.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44269.1019489811 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0