# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.920000025629999*${_u_distance} variable latticeconst_converted equal 3.920000025629999*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92000002563 Lattice spacing in x,y,z = 3.92 3.92 3.92 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2 39.2 39.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000473022 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60236.2891815225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60236.2891815225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60236.2891815225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60236.2891815225/(1*1*${_u_distance}) variable V0_metal equal 60236.2891815225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60236.2891815225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60236.2891815225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22918.129 -22918.129 -23080 -23080 313.15 313.15 60236.289 60236.289 2870.3774 2870.3774 1000 -22740.414 -22740.414 -22907.765 -22907.765 323.75221 323.75221 60541.062 60541.062 5948.592 5948.592 Loop time of 18.4109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.316 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.717 | 17.717 | 17.717 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13891 | 0.13891 | 0.13891 | 0.0 | 0.75 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.49524 | 0.49524 | 0.49524 | 0.0 | 2.69 Other | | 0.05969 | | | 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22740.414 -22740.414 -22907.765 -22907.765 323.75221 323.75221 60541.062 60541.062 5948.592 5948.592 2000 -22750.731 -22750.731 -22916.906 -22916.906 321.47792 321.47792 60679.648 60679.648 -993.48401 -993.48401 Loop time of 23.3724 on 1 procs for 1000 steps with 4000 atoms Performance: 3.697 ns/day, 6.492 hours/ns, 42.786 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.919 | 22.919 | 22.919 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079116 | 0.079116 | 0.079116 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33571 | 0.33571 | 0.33571 | 0.0 | 1.44 Other | | 0.03863 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409674 ave 409674 max 409674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409674 Ave neighs/atom = 102.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22750.731 -22750.731 -22916.906 -22916.906 321.47792 321.47792 60679.648 60679.648 -993.48401 -993.48401 3000 -22752.125 -22752.125 -22910.763 -22910.763 306.89691 306.89691 60686.196 60686.196 -887.3794 -887.3794 Loop time of 23.2188 on 1 procs for 1000 steps with 4000 atoms Performance: 3.721 ns/day, 6.450 hours/ns, 43.069 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.684 | 22.684 | 22.684 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11895 | 0.11895 | 0.11895 | 0.0 | 0.51 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.3757 | 0.3757 | 0.3757 | 0.0 | 1.62 Other | | 0.03981 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404862 ave 404862 max 404862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404862 Ave neighs/atom = 101.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22752.125 -22752.125 -22910.763 -22910.763 306.89691 306.89691 60686.196 60686.196 -887.3794 -887.3794 4000 -22747.27 -22747.27 -22914.979 -22914.979 324.44443 324.44443 60644.174 60644.174 775.1012 775.1012 Loop time of 23.4539 on 1 procs for 1000 steps with 4000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.637 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.85 | 22.85 | 22.85 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098643 | 0.098643 | 0.098643 | 0.0 | 0.42 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43513 | 0.43513 | 0.43513 | 0.0 | 1.86 Other | | 0.06982 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405596 ave 405596 max 405596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405596 Ave neighs/atom = 101.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22747.27 -22747.27 -22914.979 -22914.979 324.44443 324.44443 60644.174 60644.174 775.1012 775.1012 5000 -22754.207 -22754.207 -22916.488 -22916.488 313.94404 313.94404 60645.422 60645.422 512.65561 512.65561 Loop time of 23.2665 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.463 hours/ns, 42.980 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.597 | 22.597 | 22.597 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43918 | 0.43918 | 0.43918 | 0.0 | 1.89 Other | | 0.1109 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406088 ave 406088 max 406088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406088 Ave neighs/atom = 101.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 320.783276264652, Press = -35.2902197114133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22754.207 -22754.207 -22916.488 -22916.488 313.94404 313.94404 60645.422 60645.422 512.65561 512.65561 6000 -22745.865 -22745.865 -22911.315 -22911.315 320.0735 320.0735 60705.219 60705.219 -1617.3711 -1617.3711 Loop time of 23.9092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.614 ns/day, 6.641 hours/ns, 41.825 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.239 | 23.239 | 23.239 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47076 | 0.47076 | 0.47076 | 0.0 | 1.97 Other | | 0.07985 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405776 ave 405776 max 405776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405776 Ave neighs/atom = 101.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.788934534678, Press = 21.5913653149689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22745.865 -22745.865 -22911.315 -22911.315 320.0735 320.0735 60705.219 60705.219 -1617.3711 -1617.3711 7000 -22755.973 -22755.973 -22913.908 -22913.908 305.53604 305.53604 60674.979 60674.979 -655.78167 -655.78167 Loop time of 23.1812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.727 ns/day, 6.439 hours/ns, 43.138 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.641 | 22.641 | 22.641 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3814 | 0.3814 | 0.3814 | 0.0 | 1.65 Other | | 0.03969 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405072 ave 405072 max 405072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405072 Ave neighs/atom = 101.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.367601755203, Press = -6.83097684763917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22755.973 -22755.973 -22913.908 -22913.908 305.53604 305.53604 60674.979 60674.979 -655.78167 -655.78167 8000 -22752.357 -22752.357 -22910.754 -22910.754 306.43112 306.43112 60694.035 60694.035 -1223.0693 -1223.0693 Loop time of 23.1325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.735 ns/day, 6.426 hours/ns, 43.229 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.553 | 22.553 | 22.553 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36068 | 0.36068 | 0.36068 | 0.0 | 1.56 Other | | 0.1 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405036 ave 405036 max 405036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405036 Ave neighs/atom = 101.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.270370479861, Press = -8.74058563555561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22752.357 -22752.357 -22910.754 -22910.754 306.43112 306.43112 60694.035 60694.035 -1223.0693 -1223.0693 9000 -22757.8 -22757.8 -22917.416 -22917.416 308.78816 308.78816 60667.391 60667.391 -662.48742 -662.48742 Loop time of 22.2452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.953 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.685 | 21.685 | 21.685 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16844 | 0.16844 | 0.16844 | 0.0 | 0.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32958 | 0.32958 | 0.32958 | 0.0 | 1.48 Other | | 0.06252 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405314 ave 405314 max 405314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405314 Ave neighs/atom = 101.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.189518803863, Press = -2.92204084088283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22757.8 -22757.8 -22917.416 -22917.416 308.78816 308.78816 60667.391 60667.391 -662.48742 -662.48742 10000 -22750.543 -22750.543 -22910.048 -22910.048 308.57257 308.57257 60679.685 60679.685 -460.10854 -460.10854 Loop time of 22.7884 on 1 procs for 1000 steps with 4000 atoms Performance: 3.791 ns/day, 6.330 hours/ns, 43.882 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.229 | 22.229 | 22.229 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098995 | 0.098995 | 0.098995 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44044 | 0.44044 | 0.44044 | 0.0 | 1.93 Other | | 0.01978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405228 ave 405228 max 405228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405228 Ave neighs/atom = 101.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04043487466, Press = 0.909241419931159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22750.543 -22750.543 -22910.048 -22910.048 308.57257 308.57257 60679.685 60679.685 -460.10854 -460.10854 11000 -22756.262 -22756.262 -22914.169 -22914.169 305.4802 305.4802 60614.529 60614.529 2105.4518 2105.4518 Loop time of 23.0384 on 1 procs for 1000 steps with 4000 atoms Performance: 3.750 ns/day, 6.400 hours/ns, 43.406 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.297 | 22.297 | 22.297 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059288 | 0.059288 | 0.059288 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56136 | 0.56136 | 0.56136 | 0.0 | 2.44 Other | | 0.1202 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405604 ave 405604 max 405604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405604 Ave neighs/atom = 101.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.070773877583, Press = -2.82057653557886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22756.262 -22756.262 -22914.169 -22914.169 305.4802 305.4802 60614.529 60614.529 2105.4518 2105.4518 12000 -22749.521 -22749.521 -22913.806 -22913.806 317.82027 317.82027 60686.126 60686.126 -1050.5214 -1050.5214 Loop time of 22.8152 on 1 procs for 1000 steps with 4000 atoms Performance: 3.787 ns/day, 6.338 hours/ns, 43.830 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.245 | 22.245 | 22.245 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069262 | 0.069262 | 0.069262 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44135 | 0.44135 | 0.44135 | 0.0 | 1.93 Other | | 0.0598 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407030 ave 407030 max 407030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407030 Ave neighs/atom = 101.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.043022310092, Press = -8.56577999445394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22749.521 -22749.521 -22913.806 -22913.806 317.82027 317.82027 60686.126 60686.126 -1050.5214 -1050.5214 13000 -22752.103 -22752.103 -22914.221 -22914.221 313.62789 313.62789 60687.037 60687.037 -1279.0562 -1279.0562 Loop time of 21.9538 on 1 procs for 1000 steps with 4000 atoms Performance: 3.936 ns/day, 6.098 hours/ns, 45.550 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.365 | 21.365 | 21.365 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13909 | 0.13909 | 0.13909 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4102 | 0.4102 | 0.4102 | 0.0 | 1.87 Other | | 0.03959 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405184 ave 405184 max 405184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405184 Ave neighs/atom = 101.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.920142536732, Press = 0.51227590081684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22752.103 -22752.103 -22914.221 -22914.221 313.62789 313.62789 60687.037 60687.037 -1279.0562 -1279.0562 14000 -22752.678 -22752.678 -22913.157 -22913.157 310.45745 310.45745 60643.176 60643.176 971.15276 971.15276 Loop time of 22.4 on 1 procs for 1000 steps with 4000 atoms Performance: 3.857 ns/day, 6.222 hours/ns, 44.643 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.768 | 21.768 | 21.768 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098947 | 0.098947 | 0.098947 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45287 | 0.45287 | 0.45287 | 0.0 | 2.02 Other | | 0.08018 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405560 ave 405560 max 405560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405560 Ave neighs/atom = 101.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.038683915552, Press = 1.70661020448506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22752.678 -22752.678 -22913.157 -22913.157 310.45745 310.45745 60643.176 60643.176 971.15276 971.15276 15000 -22755.697 -22755.697 -22914.416 -22914.416 307.05213 307.05213 60680.296 60680.296 -879.02249 -879.02249 Loop time of 22.6287 on 1 procs for 1000 steps with 4000 atoms Performance: 3.818 ns/day, 6.286 hours/ns, 44.192 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.159 | 22.159 | 22.159 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058796 | 0.058796 | 0.058796 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37125 | 0.37125 | 0.37125 | 0.0 | 1.64 Other | | 0.03979 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405814 ave 405814 max 405814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405814 Ave neighs/atom = 101.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.07435041734, Press = -1.8670053941701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22755.697 -22755.697 -22914.416 -22914.416 307.05213 307.05213 60680.296 60680.296 -879.02249 -879.02249 16000 -22749.962 -22749.962 -22911.715 -22911.715 312.9232 312.9232 60706.615 60706.615 -1823.0118 -1823.0118 Loop time of 22.4867 on 1 procs for 1000 steps with 4000 atoms Performance: 3.842 ns/day, 6.246 hours/ns, 44.471 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.845 | 21.845 | 21.845 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059213 | 0.059213 | 0.059213 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54217 | 0.54217 | 0.54217 | 0.0 | 2.41 Other | | 0.04021 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405390 ave 405390 max 405390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405390 Ave neighs/atom = 101.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238421385991, Press = -1.26592376964598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22749.962 -22749.962 -22911.715 -22911.715 312.9232 312.9232 60706.615 60706.615 -1823.0118 -1823.0118 17000 -22753.208 -22753.208 -22916.112 -22916.112 315.14911 315.14911 60643.597 60643.597 712.88525 712.88525 Loop time of 22.4277 on 1 procs for 1000 steps with 4000 atoms Performance: 3.852 ns/day, 6.230 hours/ns, 44.588 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.873 | 21.873 | 21.873 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098906 | 0.098906 | 0.098906 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.39669 | 0.39669 | 0.39669 | 0.0 | 1.77 Other | | 0.0591 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404648 ave 404648 max 404648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404648 Ave neighs/atom = 101.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.174623730251, Press = 0.224297489414787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22753.208 -22753.208 -22916.112 -22916.112 315.14911 315.14911 60643.597 60643.597 712.88525 712.88525 18000 -22754.806 -22754.806 -22915.497 -22915.497 310.86665 310.86665 60672.414 60672.414 -587.71091 -587.71091 Loop time of 22.9606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.763 ns/day, 6.378 hours/ns, 43.553 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.339 | 22.339 | 22.339 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099115 | 0.099115 | 0.099115 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44229 | 0.44229 | 0.44229 | 0.0 | 1.93 Other | | 0.08017 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405702 ave 405702 max 405702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405702 Ave neighs/atom = 101.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.090204151329, Press = -4.73944396778331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22754.806 -22754.806 -22915.497 -22915.497 310.86665 310.86665 60672.414 60672.414 -587.71091 -587.71091 19000 -22755.459 -22755.459 -22917.414 -22917.414 313.31139 313.31139 60688.185 60688.185 -1526.2261 -1526.2261 Loop time of 22.0104 on 1 procs for 1000 steps with 4000 atoms Performance: 3.925 ns/day, 6.114 hours/ns, 45.433 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.45 | 21.45 | 21.45 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40134 | 0.40134 | 0.40134 | 0.0 | 1.82 Other | | 0.03984 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405016 ave 405016 max 405016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405016 Ave neighs/atom = 101.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.939827835244, Press = -1.13494247853235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22755.459 -22755.459 -22917.414 -22917.414 313.31139 313.31139 60688.185 60688.185 -1526.2261 -1526.2261 20000 -22749.414 -22749.414 -22914.035 -22914.035 318.4694 318.4694 60671.548 60671.548 -282.22149 -282.22149 Loop time of 23.1982 on 1 procs for 1000 steps with 4000 atoms Performance: 3.724 ns/day, 6.444 hours/ns, 43.107 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.598 | 22.598 | 22.598 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098979 | 0.098979 | 0.098979 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40109 | 0.40109 | 0.40109 | 0.0 | 1.73 Other | | 0.09992 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404592 ave 404592 max 404592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404592 Ave neighs/atom = 101.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87811917676, Press = 0.186696916244495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22749.414 -22749.414 -22914.035 -22914.035 318.4694 318.4694 60671.548 60671.548 -282.22149 -282.22149 21000 -22754.119 -22754.119 -22914.872 -22914.872 310.98825 310.98825 60632.787 60632.787 1243.922 1243.922 Loop time of 21.3987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.038 ns/day, 5.944 hours/ns, 46.732 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.79 | 20.79 | 20.79 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098826 | 0.098826 | 0.098826 | 0.0 | 0.46 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.48926 | 0.48926 | 0.48926 | 0.0 | 2.29 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405190 ave 405190 max 405190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405190 Ave neighs/atom = 101.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881077418841, Press = -0.86269095847897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22754.119 -22754.119 -22914.872 -22914.872 310.98825 310.98825 60632.787 60632.787 1243.922 1243.922 22000 -22752.352 -22752.352 -22914.989 -22914.989 314.63271 314.63271 60670.111 60670.111 -421.06174 -421.06174 Loop time of 22.3894 on 1 procs for 1000 steps with 4000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.664 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.81 | 21.81 | 21.81 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07946 | 0.07946 | 0.07946 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46006 | 0.46006 | 0.46006 | 0.0 | 2.05 Other | | 0.03992 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406134 ave 406134 max 406134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406134 Ave neighs/atom = 101.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85521234664, Press = -1.89713020516526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22752.352 -22752.352 -22914.989 -22914.989 314.63271 314.63271 60670.111 60670.111 -421.06174 -421.06174 23000 -22749.145 -22749.145 -22911.875 -22911.875 314.81345 314.81345 60713.987 60713.987 -2204.96 -2204.96 Loop time of 21.9433 on 1 procs for 1000 steps with 4000 atoms Performance: 3.937 ns/day, 6.095 hours/ns, 45.572 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.342 | 21.342 | 21.342 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.422 | 0.422 | 0.422 | 0.0 | 1.92 Other | | 0.01986 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404992 ave 404992 max 404992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404992 Ave neighs/atom = 101.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.860679040459, Press = 0.930741352277237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22749.145 -22749.145 -22911.875 -22911.875 314.81345 314.81345 60713.987 60713.987 -2204.96 -2204.96 24000 -22750.861 -22750.861 -22912.898 -22912.898 313.47158 313.47158 60647.583 60647.583 763.28675 763.28675 Loop time of 20.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.174 ns/day, 5.750 hours/ns, 48.309 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.188 | 20.188 | 20.188 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059178 | 0.059178 | 0.059178 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.43333 | 0.43333 | 0.43333 | 0.0 | 2.09 Other | | 0.01972 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404930 ave 404930 max 404930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404930 Ave neighs/atom = 101.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.812277596256, Press = 0.138344658419023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22750.861 -22750.861 -22912.898 -22912.898 313.47158 313.47158 60647.583 60647.583 763.28675 763.28675 25000 -22747.821 -22747.821 -22909.869 -22909.869 313.49429 313.49429 60621.269 60621.269 2297.086 2297.086 Loop time of 20.6138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.191 ns/day, 5.726 hours/ns, 48.511 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.118 | 20.118 | 20.118 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079713 | 0.079713 | 0.079713 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39624 | 0.39624 | 0.39624 | 0.0 | 1.92 Other | | 0.01988 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406330 ave 406330 max 406330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406330 Ave neighs/atom = 101.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786254901039, Press = -0.162769990978213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22747.821 -22747.821 -22909.869 -22909.869 313.49429 313.49429 60621.269 60621.269 2297.086 2297.086 26000 -22758.122 -22758.122 -22917.667 -22917.667 308.6505 308.6505 60698.802 60698.802 -2033.8448 -2033.8448 Loop time of 21.8084 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.854 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.251 | 21.251 | 21.251 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038905 | 0.038905 | 0.038905 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45849 | 0.45849 | 0.45849 | 0.0 | 2.10 Other | | 0.05981 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407064 ave 407064 max 407064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407064 Ave neighs/atom = 101.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.755024130487, Press = -2.20507479954964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22758.122 -22758.122 -22917.667 -22917.667 308.6505 308.6505 60698.802 60698.802 -2033.8448 -2033.8448 27000 -22750.877 -22750.877 -22916.513 -22916.513 320.43296 320.43296 60678.999 60678.999 -988.24956 -988.24956 Loop time of 21.1718 on 1 procs for 1000 steps with 4000 atoms Performance: 4.081 ns/day, 5.881 hours/ns, 47.233 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.511 | 20.511 | 20.511 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19936 | 0.19936 | 0.19936 | 0.0 | 0.94 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.42139 | 0.42139 | 0.42139 | 0.0 | 1.99 Other | | 0.03965 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404204 ave 404204 max 404204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404204 Ave neighs/atom = 101.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.734613474019, Press = -0.143281255654124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22750.877 -22750.877 -22916.513 -22916.513 320.43296 320.43296 60678.999 60678.999 -988.24956 -988.24956 28000 -22754.139 -22754.139 -22915.008 -22915.008 311.21193 311.21193 60684.668 60684.668 -1186.9115 -1186.9115 Loop time of 19.4791 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.411 hours/ns, 51.337 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.019 | 19.019 | 19.019 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 0.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30099 | 0.30099 | 0.30099 | 0.0 | 1.55 Other | | 0.03978 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404860 ave 404860 max 404860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404860 Ave neighs/atom = 101.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708434203031, Press = 0.977843857549305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22754.139 -22754.139 -22915.008 -22915.008 311.21193 311.21193 60684.668 60684.668 -1186.9115 -1186.9115 29000 -22750.799 -22750.799 -22913.034 -22913.034 313.85502 313.85502 60661.211 60661.211 143.01988 143.01988 Loop time of 20.0293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.314 ns/day, 5.564 hours/ns, 49.927 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.589 | 19.589 | 19.589 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078928 | 0.078928 | 0.078928 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34135 | 0.34135 | 0.34135 | 0.0 | 1.70 Other | | 0.01986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405504 ave 405504 max 405504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405504 Ave neighs/atom = 101.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.674911663739, Press = -1.48905036371583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22750.799 -22750.799 -22913.034 -22913.034 313.85502 313.85502 60661.211 60661.211 143.01988 143.01988 30000 -22752.961 -22752.961 -22912.591 -22912.591 308.81596 308.81596 60672.935 60672.935 -365.48662 -365.48662 Loop time of 20.2002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.277 ns/day, 5.611 hours/ns, 49.504 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099394 | 0.099394 | 0.099394 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54164 | 0.54164 | 0.54164 | 0.0 | 2.68 Other | | 0.03983 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406080 ave 406080 max 406080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406080 Ave neighs/atom = 101.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.652948423201, Press = -0.407860088392067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22752.961 -22752.961 -22912.591 -22912.591 308.81596 308.81596 60672.935 60672.935 -365.48662 -365.48662 31000 -22748.626 -22748.626 -22911.872 -22911.872 315.8092 315.8092 60679.809 60679.809 -603.85202 -603.85202 Loop time of 18.6852 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.518 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.234 | 18.234 | 18.234 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099641 | 0.099641 | 0.099641 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31176 | 0.31176 | 0.31176 | 0.0 | 1.67 Other | | 0.03989 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405312 ave 405312 max 405312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405312 Ave neighs/atom = 101.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.600220809739, Press = 0.0094918381701449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22748.626 -22748.626 -22911.872 -22911.872 315.8092 315.8092 60679.809 60679.809 -603.85202 -603.85202 32000 -22756.326 -22756.326 -22918.43 -22918.43 313.6009 313.6009 60640.327 60640.327 494.30204 494.30204 Loop time of 17.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.854 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.402 | 17.402 | 17.402 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079659 | 0.079659 | 0.079659 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37183 | 0.37183 | 0.37183 | 0.0 | 2.08 Other | | 0.04982 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405376 ave 405376 max 405376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405376 Ave neighs/atom = 101.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.600169670257, Press = -1.04290814201074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22756.326 -22756.326 -22918.43 -22918.43 313.6009 313.6009 60640.327 60640.327 494.30204 494.30204 33000 -22752.776 -22752.776 -22912.355 -22912.355 308.71641 308.71641 60691.57 60691.57 -1266.157 -1266.157 Loop time of 18.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.343 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.369 | 17.369 | 17.369 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099042 | 0.099042 | 0.099042 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51091 | 0.51091 | 0.51091 | 0.0 | 2.83 Other | | 0.08989 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405704 ave 405704 max 405704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405704 Ave neighs/atom = 101.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.666465653502, Press = 0.450507341818285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22752.776 -22752.776 -22912.355 -22912.355 308.71641 308.71641 60691.57 60691.57 -1266.157 -1266.157 34000 -22746.851 -22746.851 -22912.103 -22912.103 319.69201 319.69201 60679.836 60679.836 -545.51016 -545.51016 Loop time of 16.5727 on 1 procs for 1000 steps with 4000 atoms Performance: 5.213 ns/day, 4.604 hours/ns, 60.340 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.072 | 16.072 | 16.072 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13947 | 0.13947 | 0.13947 | 0.0 | 0.84 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30123 | 0.30123 | 0.30123 | 0.0 | 1.82 Other | | 0.05984 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405076 ave 405076 max 405076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405076 Ave neighs/atom = 101.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.716821792501, Press = -1.03711317673259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22746.851 -22746.851 -22912.103 -22912.103 319.69201 319.69201 60679.836 60679.836 -545.51016 -545.51016 35000 -22754.059 -22754.059 -22916.2 -22916.2 313.67196 313.67196 60623.354 60623.354 1498.6929 1498.6929 Loop time of 15.7863 on 1 procs for 1000 steps with 4000 atoms Performance: 5.473 ns/day, 4.385 hours/ns, 63.346 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.293 | 15.293 | 15.293 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09925 | 0.09925 | 0.09925 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33428 | 0.33428 | 0.33428 | 0.0 | 2.12 Other | | 0.05972 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405074 ave 405074 max 405074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405074 Ave neighs/atom = 101.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778278455747, Press = 0.021682420835764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22754.059 -22754.059 -22916.2 -22916.2 313.67196 313.67196 60623.354 60623.354 1498.6929 1498.6929 36000 -22754.048 -22754.048 -22915.392 -22915.392 312.13047 312.13047 60706.86 60706.86 -2208.7116 -2208.7116 Loop time of 17.0599 on 1 procs for 1000 steps with 4000 atoms Performance: 5.065 ns/day, 4.739 hours/ns, 58.617 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.646 | 16.646 | 16.646 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059085 | 0.059085 | 0.059085 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31538 | 0.31538 | 0.31538 | 0.0 | 1.85 Other | | 0.03974 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406624 ave 406624 max 406624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406624 Ave neighs/atom = 101.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837426358765, Press = -0.845509540431011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22754.048 -22754.048 -22915.392 -22915.392 312.13047 312.13047 60706.86 60706.86 -2208.7116 -2208.7116 37000 -22753.191 -22753.191 -22913.299 -22913.299 309.74112 309.74112 60676.571 60676.571 -617.66243 -617.66243 Loop time of 16.417 on 1 procs for 1000 steps with 4000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.912 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.917 | 15.917 | 15.917 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1189 | 0.1189 | 0.1189 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34147 | 0.34147 | 0.34147 | 0.0 | 2.08 Other | | 0.03981 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404420 ave 404420 max 404420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404420 Ave neighs/atom = 101.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.809610895131, Press = 0.635576281089112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22753.191 -22753.191 -22913.299 -22913.299 309.74112 309.74112 60676.571 60676.571 -617.66243 -617.66243 38000 -22751.119 -22751.119 -22912.633 -22912.633 312.45921 312.45921 60604.436 60604.436 2817.8428 2817.8428 Loop time of 16.2773 on 1 procs for 1000 steps with 4000 atoms Performance: 5.308 ns/day, 4.521 hours/ns, 61.435 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.805 | 15.805 | 15.805 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059392 | 0.059392 | 0.059392 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37276 | 0.37276 | 0.37276 | 0.0 | 2.29 Other | | 0.03984 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405554 ave 405554 max 405554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405554 Ave neighs/atom = 101.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813353442598, Press = -0.300721807009911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22751.119 -22751.119 -22912.633 -22912.633 312.45921 312.45921 60604.436 60604.436 2817.8428 2817.8428 39000 -22749.2 -22749.2 -22912.814 -22912.814 316.52264 316.52264 60662.5 60662.5 205.03571 205.03571 Loop time of 16.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 5.330 ns/day, 4.503 hours/ns, 61.692 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.708 | 15.708 | 15.708 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059453 | 0.059453 | 0.059453 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38164 | 0.38164 | 0.38164 | 0.0 | 2.35 Other | | 0.06004 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407158 ave 407158 max 407158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407158 Ave neighs/atom = 101.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822799939892, Press = -1.14951755911016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22749.2 -22749.2 -22912.814 -22912.814 316.52264 316.52264 60662.5 60662.5 205.03571 205.03571 40000 -22754.605 -22754.605 -22916.645 -22916.645 313.47569 313.47569 60686.036 60686.036 -1416.523 -1416.523 Loop time of 16.2331 on 1 procs for 1000 steps with 4000 atoms Performance: 5.322 ns/day, 4.509 hours/ns, 61.603 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.783 | 15.783 | 15.783 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038954 | 0.038954 | 0.038954 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39096 | 0.39096 | 0.39096 | 0.0 | 2.41 Other | | 0.01968 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405756 ave 405756 max 405756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405756 Ave neighs/atom = 101.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859773913709, Press = -0.235949113591223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22754.605 -22754.605 -22916.645 -22916.645 313.47569 313.47569 60686.036 60686.036 -1416.523 -1416.523 41000 -22750.963 -22750.963 -22914.142 -22914.142 315.68221 315.68221 60657.007 60657.007 217.33893 217.33893 Loop time of 13.6513 on 1 procs for 1000 steps with 4000 atoms Performance: 6.329 ns/day, 3.792 hours/ns, 73.253 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079388 | 0.079388 | 0.079388 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25973 | 0.25973 | 0.25973 | 0.0 | 1.90 Other | | 0.01977 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404208 ave 404208 max 404208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404208 Ave neighs/atom = 101.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840981661609, Press = 0.136031361502524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22750.963 -22750.963 -22914.142 -22914.142 315.68221 315.68221 60657.007 60657.007 217.33893 217.33893 42000 -22755.9 -22755.9 -22916.14 -22916.14 309.99453 309.99453 60645.146 60645.146 513.6626 513.6626 Loop time of 15.1149 on 1 procs for 1000 steps with 4000 atoms Performance: 5.716 ns/day, 4.199 hours/ns, 66.160 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.715 | 14.715 | 14.715 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07961 | 0.07961 | 0.07961 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26102 | 0.26102 | 0.26102 | 0.0 | 1.73 Other | | 0.05971 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406096 ave 406096 max 406096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406096 Ave neighs/atom = 101.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851962938089, Press = -0.599831225431787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22755.9 -22755.9 -22916.14 -22916.14 309.99453 309.99453 60645.146 60645.146 513.6626 513.6626 43000 -22751.476 -22751.476 -22914.86 -22914.86 316.07776 316.07776 60692.85 60692.85 -1515.3213 -1515.3213 Loop time of 15.8629 on 1 procs for 1000 steps with 4000 atoms Performance: 5.447 ns/day, 4.406 hours/ns, 63.040 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.503 | 15.503 | 15.503 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079354 | 0.079354 | 0.079354 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26085 | 0.26085 | 0.26085 | 0.0 | 1.64 Other | | 0.01982 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405856 ave 405856 max 405856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405856 Ave neighs/atom = 101.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.817847575579, Press = -0.851982708900728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22751.476 -22751.476 -22914.86 -22914.86 316.07776 316.07776 60692.85 60692.85 -1515.3213 -1515.3213 44000 -22750.533 -22750.533 -22914.312 -22914.312 316.84113 316.84113 60684.867 60684.867 -1097.6171 -1097.6171 Loop time of 15.1674 on 1 procs for 1000 steps with 4000 atoms Performance: 5.696 ns/day, 4.213 hours/ns, 65.931 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.801 | 14.801 | 14.801 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043299 | 0.043299 | 0.043299 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30235 | 0.30235 | 0.30235 | 0.0 | 1.99 Other | | 0.02027 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405028 ave 405028 max 405028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405028 Ave neighs/atom = 101.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.84266638614, Press = 1.12718504616367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22750.533 -22750.533 -22914.312 -22914.312 316.84113 316.84113 60684.867 60684.867 -1097.6171 -1097.6171 45000 -22755.693 -22755.693 -22915.281 -22915.281 308.73357 308.73357 60635.875 60635.875 945.75161 945.75161 Loop time of 13.9134 on 1 procs for 1000 steps with 4000 atoms Performance: 6.210 ns/day, 3.865 hours/ns, 71.873 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.636 | 13.636 | 13.636 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03958 | 0.03958 | 0.03958 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19757 | 0.19757 | 0.19757 | 0.0 | 1.42 Other | | 0.04001 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405192 ave 405192 max 405192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405192 Ave neighs/atom = 101.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851620671162, Press = 0.0920585142558111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22755.693 -22755.693 -22915.281 -22915.281 308.73357 308.73357 60635.875 60635.875 945.75161 945.75161 46000 -22750.476 -22750.476 -22912.891 -22912.891 314.20178 314.20178 60654.016 60654.016 410.50821 410.50821 Loop time of 14.8128 on 1 procs for 1000 steps with 4000 atoms Performance: 5.833 ns/day, 4.115 hours/ns, 67.509 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.47 | 14.47 | 14.47 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059449 | 0.059449 | 0.059449 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24297 | 0.24297 | 0.24297 | 0.0 | 1.64 Other | | 0.04055 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406474 ave 406474 max 406474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406474 Ave neighs/atom = 101.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854965439458, Press = -1.30581259377497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22750.476 -22750.476 -22912.891 -22912.891 314.20178 314.20178 60654.016 60654.016 410.50821 410.50821 47000 -22754.024 -22754.024 -22917.263 -22917.263 315.79679 315.79679 60696.788 60696.788 -1939.354 -1939.354 Loop time of 14.5639 on 1 procs for 1000 steps with 4000 atoms Performance: 5.932 ns/day, 4.046 hours/ns, 68.663 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.201 | 14.201 | 14.201 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059355 | 0.059355 | 0.059355 | 0.0 | 0.41 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.2431 | 0.2431 | 0.2431 | 0.0 | 1.67 Other | | 0.06013 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406270 ave 406270 max 406270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406270 Ave neighs/atom = 101.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.812020326448, Press = 0.31426594441111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22754.024 -22754.024 -22917.263 -22917.263 315.79679 315.79679 60696.788 60696.788 -1939.354 -1939.354 48000 -22749.509 -22749.509 -22908.048 -22908.048 306.70318 306.70318 60668.56 60668.56 179.97113 179.97113 Loop time of 17.8877 on 1 procs for 1000 steps with 4000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.904 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.446 | 17.446 | 17.446 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079123 | 0.079123 | 0.079123 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28243 | 0.28243 | 0.28243 | 0.0 | 1.58 Other | | 0.08012 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404354 ave 404354 max 404354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404354 Ave neighs/atom = 101.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856175672014, Press = 0.699655192877913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22749.509 -22749.509 -22908.048 -22908.048 306.70318 306.70318 60668.56 60668.56 179.97113 179.97113 49000 -22751.675 -22751.675 -22913.873 -22913.873 313.7837 313.7837 60595.963 60595.963 3038.9661 3038.9661 Loop time of 18.2337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.844 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.831 | 17.831 | 17.831 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079419 | 0.079419 | 0.079419 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30322 | 0.30322 | 0.30322 | 0.0 | 1.66 Other | | 0.01983 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406250 ave 406250 max 406250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406250 Ave neighs/atom = 101.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859767259169, Press = -0.517498532729725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22751.675 -22751.675 -22913.873 -22913.873 313.7837 313.7837 60595.963 60595.963 3038.9661 3038.9661 50000 -22752.706 -22752.706 -22916.451 -22916.451 316.77506 316.77506 60645.314 60645.314 413.40891 413.40891 Loop time of 18.144 on 1 procs for 1000 steps with 4000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.115 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.641 | 17.641 | 17.641 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099763 | 0.099763 | 0.099763 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38334 | 0.38334 | 0.38334 | 0.0 | 2.11 Other | | 0.01991 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407650 ave 407650 max 407650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407650 Ave neighs/atom = 101.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867905020864, Press = -0.991369499356201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22752.706 -22752.706 -22916.451 -22916.451 316.77506 316.77506 60645.314 60645.314 413.40891 413.40891 51000 -22751.675 -22751.675 -22916.261 -22916.261 318.40092 318.40092 60676.315 60676.315 -843.00937 -843.00937 Loop time of 18.149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.099 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.655 | 17.655 | 17.655 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29372 | 0.29372 | 0.29372 | 0.0 | 1.62 Other | | 0.08028 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406202 ave 406202 max 406202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406202 Ave neighs/atom = 101.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.886893820896, Press = -0.0698906267816834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22751.675 -22751.675 -22916.261 -22916.261 318.40092 318.40092 60676.315 60676.315 -843.00937 -843.00937 52000 -22754.009 -22754.009 -22915.962 -22915.962 313.30957 313.30957 60640.925 60640.925 723.46804 723.46804 Loop time of 17.0633 on 1 procs for 1000 steps with 4000 atoms Performance: 5.064 ns/day, 4.740 hours/ns, 58.605 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.49 | 16.49 | 16.49 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42371 | 0.42371 | 0.42371 | 0.0 | 2.48 Other | | 0.01988 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405048 ave 405048 max 405048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405048 Ave neighs/atom = 101.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922398028256, Press = 0.339490647402901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22754.009 -22754.009 -22915.962 -22915.962 313.30957 313.30957 60640.925 60640.925 723.46804 723.46804 53000 -22748.704 -22748.704 -22914.891 -22914.891 321.49998 321.49998 60645.48 60645.48 829.49623 829.49623 Loop time of 18.828 on 1 procs for 1000 steps with 4000 atoms Performance: 4.589 ns/day, 5.230 hours/ns, 53.112 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.344 | 18.344 | 18.344 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059697 | 0.059697 | 0.059697 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36293 | 0.36293 | 0.36293 | 0.0 | 1.93 Other | | 0.06167 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405878 ave 405878 max 405878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405878 Ave neighs/atom = 101.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.939505764265, Press = -0.80769600545803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22748.704 -22748.704 -22914.891 -22914.891 321.49998 321.49998 60645.48 60645.48 829.49623 829.49623 54000 -22753.133 -22753.133 -22913.247 -22913.247 309.75117 309.75117 60719.773 60719.773 -2634.7551 -2634.7551 Loop time of 17.8974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.874 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.462 | 17.462 | 17.462 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.68 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25269 | 0.25269 | 0.25269 | 0.0 | 1.41 Other | | 0.05992 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405900 ave 405900 max 405900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405900 Ave neighs/atom = 101.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933295731662, Press = -0.896309718091713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22753.133 -22753.133 -22913.247 -22913.247 309.75117 309.75117 60719.773 60719.773 -2634.7551 -2634.7551 55000 -22753.455 -22753.455 -22915.158 -22915.158 312.82613 312.82613 60694.883 60694.883 -1673.0032 -1673.0032 Loop time of 18.6595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.183 hours/ns, 53.592 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.165 | 18.165 | 18.165 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11539 | 0.11539 | 0.11539 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33909 | 0.33909 | 0.33909 | 0.0 | 1.82 Other | | 0.03978 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404474 ave 404474 max 404474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404474 Ave neighs/atom = 101.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.900929923414, Press = 0.930840196670708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22753.455 -22753.455 -22915.158 -22915.158 312.82613 312.82613 60694.883 60694.883 -1673.0032 -1673.0032 56000 -22756.242 -22756.242 -22917.229 -22917.229 311.44071 311.44071 60621.289 60621.289 1509.3759 1509.3759 Loop time of 17.088 on 1 procs for 1000 steps with 4000 atoms Performance: 5.056 ns/day, 4.747 hours/ns, 58.521 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.684 | 16.684 | 16.684 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059325 | 0.059325 | 0.059325 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32468 | 0.32468 | 0.32468 | 0.0 | 1.90 Other | | 0.01995 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404694 ave 404694 max 404694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404694 Ave neighs/atom = 101.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908507735008, Press = 0.277985000167459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22756.242 -22756.242 -22917.229 -22917.229 311.44071 311.44071 60621.289 60621.289 1509.3759 1509.3759 57000 -22751.076 -22751.076 -22913.253 -22913.253 313.74367 313.74367 60640.525 60640.525 1039.7145 1039.7145 Loop time of 18.6829 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.190 hours/ns, 53.525 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.199 | 18.199 | 18.199 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099768 | 0.099768 | 0.099768 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36402 | 0.36402 | 0.36402 | 0.0 | 1.95 Other | | 0.0201 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406070 ave 406070 max 406070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406070 Ave neighs/atom = 101.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891361171874, Press = -0.426529890883583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22751.076 -22751.076 -22913.253 -22913.253 313.74367 313.74367 60640.525 60640.525 1039.7145 1039.7145 58000 -22754.153 -22754.153 -22913.403 -22913.403 308.07832 308.07832 60700.79 60700.79 -1803.0346 -1803.0346 Loop time of 18.4116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.314 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.888 | 17.888 | 17.888 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05988 | 0.05988 | 0.05988 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39352 | 0.39352 | 0.39352 | 0.0 | 2.14 Other | | 0.07022 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406220 ave 406220 max 406220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406220 Ave neighs/atom = 101.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863214682147, Press = 0.0445164630372547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22754.153 -22754.153 -22913.403 -22913.403 308.07832 308.07832 60700.79 60700.79 -1803.0346 -1803.0346 59000 -22757.555 -22757.555 -22916.301 -22916.301 307.10441 307.10441 60642.381 60642.381 606.43918 606.43918 Loop time of 18.0131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.797 ns/day, 5.004 hours/ns, 55.515 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.61 | 17.61 | 17.61 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079563 | 0.079563 | 0.079563 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28303 | 0.28303 | 0.28303 | 0.0 | 1.57 Other | | 0.04056 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405026 ave 405026 max 405026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405026 Ave neighs/atom = 101.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827076432982, Press = 0.241815610165843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22757.555 -22757.555 -22916.301 -22916.301 307.10441 307.10441 60642.381 60642.381 606.43918 606.43918 60000 -22749.65 -22749.65 -22914.145 -22914.145 318.22779 318.22779 60610.784 60610.784 2349.9605 2349.9605 Loop time of 18.7651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.290 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.184 | 18.184 | 18.184 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13941 | 0.13941 | 0.13941 | 0.0 | 0.74 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38137 | 0.38137 | 0.38137 | 0.0 | 2.03 Other | | 0.06001 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405798 ave 405798 max 405798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405798 Ave neighs/atom = 101.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844843142261, Press = -0.741470122312503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22749.65 -22749.65 -22914.145 -22914.145 318.22779 318.22779 60610.784 60610.784 2349.9605 2349.9605 61000 -22753.556 -22753.556 -22916.151 -22916.151 314.55247 314.55247 60708.839 60708.839 -2483.0899 -2483.0899 Loop time of 21.0526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.500 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.429 | 20.429 | 20.429 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079859 | 0.079859 | 0.079859 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48401 | 0.48401 | 0.48401 | 0.0 | 2.30 Other | | 0.06017 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406594 ave 406594 max 406594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406594 Ave neighs/atom = 101.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870076545313, Press = -0.383099428770981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22753.556 -22753.556 -22916.151 -22916.151 314.55247 314.55247 60708.839 60708.839 -2483.0899 -2483.0899 62000 -22753.064 -22753.064 -22914.164 -22914.164 311.65859 311.65859 60682.903 60682.903 -990.26354 -990.26354 Loop time of 21.5336 on 1 procs for 1000 steps with 4000 atoms Performance: 4.012 ns/day, 5.982 hours/ns, 46.439 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.873 | 20.873 | 20.873 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.74 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44543 | 0.44543 | 0.44543 | 0.0 | 2.07 Other | | 0.05501 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404366 ave 404366 max 404366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404366 Ave neighs/atom = 101.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876089562985, Press = 0.156151081951409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22753.064 -22753.064 -22914.164 -22914.164 311.65859 311.65859 60682.903 60682.903 -990.26354 -990.26354 63000 -22750.985 -22750.985 -22912.447 -22912.447 312.35923 312.35923 60648.525 60648.525 716.46482 716.46482 Loop time of 22.0541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.918 ns/day, 6.126 hours/ns, 45.343 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.595 | 21.595 | 21.595 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063674 | 0.063674 | 0.063674 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29551 | 0.29551 | 0.29551 | 0.0 | 1.34 Other | | 0.1003 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405416 ave 405416 max 405416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405416 Ave neighs/atom = 101.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884730481872, Press = -0.282533825742556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22750.985 -22750.985 -22912.447 -22912.447 312.35923 312.35923 60648.525 60648.525 716.46482 716.46482 64000 -22756.838 -22756.838 -22916.621 -22916.621 309.10999 309.10999 60661.344 60661.344 -305.64607 -305.64607 Loop time of 21.7425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.974 ns/day, 6.040 hours/ns, 45.993 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.179 | 21.179 | 21.179 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099687 | 0.099687 | 0.099687 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38407 | 0.38407 | 0.38407 | 0.0 | 1.77 Other | | 0.07997 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406060 ave 406060 max 406060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406060 Ave neighs/atom = 101.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883378562048, Press = -0.628070711986943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22756.838 -22756.838 -22916.621 -22916.621 309.10999 309.10999 60661.344 60661.344 -305.64607 -305.64607 65000 -22751.706 -22751.706 -22917.65 -22917.65 321.02901 321.02901 60670.935 60670.935 -743.54685 -743.54685 Loop time of 22.1219 on 1 procs for 1000 steps with 4000 atoms Performance: 3.906 ns/day, 6.145 hours/ns, 45.204 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.566 | 21.566 | 21.566 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060664 | 0.060664 | 0.060664 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46486 | 0.46486 | 0.46486 | 0.0 | 2.10 Other | | 0.03019 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405648 ave 405648 max 405648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405648 Ave neighs/atom = 101.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.84770664798, Press = -0.145493780457591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22751.706 -22751.706 -22917.65 -22917.65 321.02901 321.02901 60670.935 60670.935 -743.54685 -743.54685 66000 -22748.722 -22748.722 -22913.129 -22913.129 318.05491 318.05491 60705.53 60705.53 -1814.3639 -1814.3639 Loop time of 21.9792 on 1 procs for 1000 steps with 4000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.498 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.263 | 21.263 | 21.263 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08019 | 0.08019 | 0.08019 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.58564 | 0.58564 | 0.58564 | 0.0 | 2.66 Other | | 0.05037 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405270 ave 405270 max 405270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405270 Ave neighs/atom = 101.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842957486471, Press = 0.559325439184779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22748.722 -22748.722 -22913.129 -22913.129 318.05491 318.05491 60705.53 60705.53 -1814.3639 -1814.3639 67000 -22755.643 -22755.643 -22914.261 -22914.261 306.85744 306.85744 60624.349 60624.349 1625.0188 1625.0188 Loop time of 20.6596 on 1 procs for 1000 steps with 4000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.404 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.147 | 20.147 | 20.147 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13973 | 0.13973 | 0.13973 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29268 | 0.29268 | 0.29268 | 0.0 | 1.42 Other | | 0.07991 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404626 ave 404626 max 404626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404626 Ave neighs/atom = 101.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839980496637, Press = 0.432272101017191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22755.643 -22755.643 -22914.261 -22914.261 306.85744 306.85744 60624.349 60624.349 1625.0188 1625.0188 68000 -22751.889 -22751.889 -22915.647 -22915.647 316.80063 316.80063 60608.246 60608.246 2278.3766 2278.3766 Loop time of 21.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.415 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.932 | 20.932 | 20.932 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17991 | 0.17991 | 0.17991 | 0.0 | 0.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37344 | 0.37344 | 0.37344 | 0.0 | 1.73 Other | | 0.05964 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406650 ave 406650 max 406650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406650 Ave neighs/atom = 101.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.831614112939, Press = -0.789519279021285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22751.889 -22751.889 -22915.647 -22915.647 316.80063 316.80063 60608.246 60608.246 2278.3766 2278.3766 69000 -22749.266 -22749.266 -22912.146 -22912.146 315.10369 315.10369 60683.589 60683.589 -733.54532 -733.54532 Loop time of 22.2205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.888 ns/day, 6.172 hours/ns, 45.004 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.706 | 21.706 | 21.706 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34435 | 0.34435 | 0.34435 | 0.0 | 1.55 Other | | 0.03996 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406860 ave 406860 max 406860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406860 Ave neighs/atom = 101.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.825766687021, Press = 0.0369169896410974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22749.266 -22749.266 -22912.146 -22912.146 315.10369 315.10369 60683.589 60683.589 -733.54532 -733.54532 70000 -22757.801 -22757.801 -22919.131 -22919.131 312.10309 312.10309 60667.708 60667.708 -810.30046 -810.30046 Loop time of 22.1194 on 1 procs for 1000 steps with 4000 atoms Performance: 3.906 ns/day, 6.144 hours/ns, 45.209 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.544 | 21.544 | 21.544 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39491 | 0.39491 | 0.39491 | 0.0 | 1.79 Other | | 0.06018 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405030 ave 405030 max 405030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405030 Ave neighs/atom = 101.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.81676200067, Press = 0.117817469128982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22757.801 -22757.801 -22919.131 -22919.131 312.10309 312.10309 60667.708 60667.708 -810.30046 -810.30046 71000 -22750.449 -22750.449 -22911.449 -22911.449 311.4661 311.4661 60646.962 60646.962 935.02271 935.02271 Loop time of 21.6019 on 1 procs for 1000 steps with 4000 atoms Performance: 4.000 ns/day, 6.001 hours/ns, 46.292 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.069 | 21.069 | 21.069 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09977 | 0.09977 | 0.09977 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40358 | 0.40358 | 0.40358 | 0.0 | 1.87 Other | | 0.02995 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405028 ave 405028 max 405028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405028 Ave neighs/atom = 101.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.820311857671, Press = 0.320495234087531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22750.449 -22750.449 -22911.449 -22911.449 311.4661 311.4661 60646.962 60646.962 935.02271 935.02271 72000 -22751.621 -22751.621 -22915.386 -22915.386 316.81387 316.81387 60657.357 60657.357 171.89649 171.89649 Loop time of 19.8211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.451 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.298 | 19.298 | 19.298 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099756 | 0.099756 | 0.099756 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3428 | 0.3428 | 0.3428 | 0.0 | 1.73 Other | | 0.08001 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406034 ave 406034 max 406034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406034 Ave neighs/atom = 101.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82687322909, Press = -0.0622300235563794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22751.621 -22751.621 -22915.386 -22915.386 316.81387 316.81387 60657.357 60657.357 171.89649 171.89649 73000 -22750.884 -22750.884 -22910.837 -22910.837 309.44082 309.44082 60657.762 60657.762 497.88876 497.88876 Loop time of 20.3619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.111 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.896 | 19.896 | 19.896 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059675 | 0.059675 | 0.059675 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38596 | 0.38596 | 0.38596 | 0.0 | 1.90 Other | | 0.02009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405690 ave 405690 max 405690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405690 Ave neighs/atom = 101.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806050450848, Press = -0.497387162112254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22750.884 -22750.884 -22910.837 -22910.837 309.44082 309.44082 60657.762 60657.762 497.88876 497.88876 74000 -22752.193 -22752.193 -22914.065 -22914.065 313.15247 313.15247 60728.215 60728.215 -3057.6066 -3057.6066 Loop time of 19.392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.568 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.83 | 18.83 | 18.83 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09939 | 0.09939 | 0.09939 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38254 | 0.38254 | 0.38254 | 0.0 | 1.97 Other | | 0.08019 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406088 ave 406088 max 406088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406088 Ave neighs/atom = 101.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801839303217, Press = -0.0781150534443748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22752.193 -22752.193 -22914.065 -22914.065 313.15247 313.15247 60728.215 60728.215 -3057.6066 -3057.6066 75000 -22749.885 -22749.885 -22912.606 -22912.606 314.7948 314.7948 60648.375 60648.375 797.07379 797.07379 Loop time of 19.9428 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.143 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.404 | 19.404 | 19.404 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059133 | 0.059133 | 0.059133 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4602 | 0.4602 | 0.4602 | 0.0 | 2.31 Other | | 0.0199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403982 ave 403982 max 403982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403982 Ave neighs/atom = 100.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805882761912, Press = 0.21665669923187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22749.885 -22749.885 -22912.606 -22912.606 314.7948 314.7948 60648.375 60648.375 797.07379 797.07379 76000 -22751.115 -22751.115 -22914.506 -22914.506 316.09082 316.09082 60615.874 60615.874 2018.8437 2018.8437 Loop time of 18.7767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.257 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35795 | 0.35795 | 0.35795 | 0.0 | 1.91 Other | | 0.0403 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405992 ave 405992 max 405992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405992 Ave neighs/atom = 101.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790832438185, Press = -0.447917093311446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22751.115 -22751.115 -22914.506 -22914.506 316.09082 316.09082 60615.874 60615.874 2018.8437 2018.8437 77000 -22749.953 -22749.953 -22913.661 -22913.661 316.70445 316.70445 60682.51 60682.51 -981.10912 -981.10912 Loop time of 18.41 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.318 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.918 | 17.918 | 17.918 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079225 | 0.079225 | 0.079225 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39302 | 0.39302 | 0.39302 | 0.0 | 2.13 Other | | 0.02024 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407238 ave 407238 max 407238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407238 Ave neighs/atom = 101.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772934666723, Press = -0.440870862002217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22749.953 -22749.953 -22913.661 -22913.661 316.70445 316.70445 60682.51 60682.51 -981.10912 -981.10912 78000 -22755.971 -22755.971 -22915.987 -22915.987 309.56291 309.56291 60654.827 60654.827 51.209911 51.209911 Loop time of 18.6966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.193 hours/ns, 53.486 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.176 | 18.176 | 18.176 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07952 | 0.07952 | 0.07952 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36086 | 0.36086 | 0.36086 | 0.0 | 1.93 Other | | 0.08009 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405616 ave 405616 max 405616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405616 Ave neighs/atom = 101.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.777021726782, Press = 0.021242706586154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22755.971 -22755.971 -22915.987 -22915.987 309.56291 309.56291 60654.827 60654.827 51.209911 51.209911 79000 -22748.2 -22748.2 -22910.571 -22910.571 314.1175 314.1175 60677.906 60677.906 -395.55364 -395.55364 Loop time of 18.4101 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.318 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.888 | 17.888 | 17.888 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079114 | 0.079114 | 0.079114 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42343 | 0.42343 | 0.42343 | 0.0 | 2.30 Other | | 0.01978 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405868 ave 405868 max 405868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405868 Ave neighs/atom = 101.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.781990623474, Press = -0.0657124682647579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22748.2 -22748.2 -22910.571 -22910.571 314.1175 314.1175 60677.906 60677.906 -395.55364 -395.55364 80000 -22754.234 -22754.234 -22916.129 -22916.129 313.19554 313.19554 60670.142 60670.142 -678.17464 -678.17464 Loop time of 17.4685 on 1 procs for 1000 steps with 4000 atoms Performance: 4.946 ns/day, 4.852 hours/ns, 57.246 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.928 | 16.928 | 16.928 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36358 | 0.36358 | 0.36358 | 0.0 | 2.08 Other | | 0.05731 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405726 ave 405726 max 405726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405726 Ave neighs/atom = 101.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797209661563, Press = -0.0422123673819014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22754.234 -22754.234 -22916.129 -22916.129 313.19554 313.19554 60670.142 60670.142 -678.17464 -678.17464 81000 -22750.386 -22750.386 -22913.315 -22913.315 315.19643 315.19643 60621.443 60621.443 1972.3695 1972.3695 Loop time of 18.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.592 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.936 | 17.936 | 17.936 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07951 | 0.07951 | 0.07951 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28261 | 0.28261 | 0.28261 | 0.0 | 1.54 Other | | 0.01999 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405814 ave 405814 max 405814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405814 Ave neighs/atom = 101.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813727047482, Press = 0.500869286790934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22750.386 -22750.386 -22913.315 -22913.315 315.19643 315.19643 60621.443 60621.443 1972.3695 1972.3695 82000 -22752.378 -22752.378 -22912.614 -22912.614 309.98729 309.98729 60650.622 60650.622 695.88515 695.88515 Loop time of 18.0648 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.356 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.443 | 17.443 | 17.443 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099252 | 0.099252 | 0.099252 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46287 | 0.46287 | 0.46287 | 0.0 | 2.56 Other | | 0.05986 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406864 ave 406864 max 406864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406864 Ave neighs/atom = 101.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815027144976, Press = -0.809529742132353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22752.378 -22752.378 -22912.614 -22912.614 309.98729 309.98729 60650.622 60650.622 695.88515 695.88515 83000 -22752.81 -22752.81 -22915.54 -22915.54 314.81248 314.81248 60725.74 60725.74 -3123.2574 -3123.2574 Loop time of 18.5992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.166 hours/ns, 53.766 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.135 | 18.135 | 18.135 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099633 | 0.099633 | 0.099633 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34443 | 0.34443 | 0.34443 | 0.0 | 1.85 Other | | 0.01989 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405728 ave 405728 max 405728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405728 Ave neighs/atom = 101.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8345733232, Press = -0.437747193600457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22752.81 -22752.81 -22915.54 -22915.54 314.81248 314.81248 60725.74 60725.74 -3123.2574 -3123.2574 84000 -22745.337 -22745.337 -22912.339 -22912.339 323.07749 323.07749 60663.113 60663.113 204.25669 204.25669 Loop time of 17.779 on 1 procs for 1000 steps with 4000 atoms Performance: 4.860 ns/day, 4.939 hours/ns, 56.246 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.262 | 17.262 | 17.262 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35736 | 0.35736 | 0.35736 | 0.0 | 2.01 Other | | 0.03991 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403880 ave 403880 max 403880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403880 Ave neighs/atom = 100.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839242738563, Press = 0.258926115284921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22745.337 -22745.337 -22912.339 -22912.339 323.07749 323.07749 60663.113 60663.113 204.25669 204.25669 85000 -22753.525 -22753.525 -22914.821 -22914.821 312.03848 312.03848 60639.408 60639.408 1042.7386 1042.7386 Loop time of 18.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.787 ns/day, 5.014 hours/ns, 55.399 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.547 | 17.547 | 17.547 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07991 | 0.07991 | 0.07991 | 0.0 | 0.44 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.40326 | 0.40326 | 0.40326 | 0.0 | 2.23 Other | | 0.02011 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405910 ave 405910 max 405910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405910 Ave neighs/atom = 101.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.866607308577, Press = 0.128774569295102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22753.525 -22753.525 -22914.821 -22914.821 312.03848 312.03848 60639.408 60639.408 1042.7386 1042.7386 86000 -22748.175 -22748.175 -22909.8 -22909.8 312.67386 312.67386 60641.244 60641.244 1385.969 1385.969 Loop time of 18.8757 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.243 hours/ns, 52.978 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.342 | 18.342 | 18.342 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38405 | 0.38405 | 0.38405 | 0.0 | 2.03 Other | | 0.02007 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405370 ave 405370 max 405370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405370 Ave neighs/atom = 101.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878241638391, Press = -0.0751897806103408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22748.175 -22748.175 -22909.8 -22909.8 312.67386 312.67386 60641.244 60641.244 1385.969 1385.969 87000 -22750.863 -22750.863 -22913.324 -22913.324 314.29321 314.29321 60698.618 60698.618 -1640.5724 -1640.5724 Loop time of 18.0467 on 1 procs for 1000 steps with 4000 atoms Performance: 4.788 ns/day, 5.013 hours/ns, 55.412 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.604 | 17.604 | 17.604 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079301 | 0.079301 | 0.079301 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30337 | 0.30337 | 0.30337 | 0.0 | 1.68 Other | | 0.05999 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406442 ave 406442 max 406442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406442 Ave neighs/atom = 101.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877318490103, Press = -0.171813721216131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -22750.863 -22750.863 -22913.324 -22913.324 314.29321 314.29321 60698.618 60698.618 -1640.5724 -1640.5724 88000 -22754.646 -22754.646 -22914.869 -22914.869 309.96314 309.96314 60718.436 60718.436 -2651.7156 -2651.7156 Loop time of 17.408 on 1 procs for 1000 steps with 4000 atoms Performance: 4.963 ns/day, 4.836 hours/ns, 57.445 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.875 | 16.875 | 16.875 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099364 | 0.099364 | 0.099364 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41391 | 0.41391 | 0.41391 | 0.0 | 2.38 Other | | 0.01976 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404784 ave 404784 max 404784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404784 Ave neighs/atom = 101.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866406831071, Press = 0.494276906026913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -22754.646 -22754.646 -22914.869 -22914.869 309.96314 309.96314 60718.436 60718.436 -2651.7156 -2651.7156 89000 -22753.249 -22753.249 -22912.868 -22912.868 308.79318 308.79318 60614.282 60614.282 2286.7832 2286.7832 Loop time of 17.568 on 1 procs for 1000 steps with 4000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.922 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.143 | 17.143 | 17.143 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099874 | 0.099874 | 0.099874 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30495 | 0.30495 | 0.30495 | 0.0 | 1.74 Other | | 0.02008 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404032 ave 404032 max 404032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404032 Ave neighs/atom = 101.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883026090942, Press = 0.381964154366979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -22753.249 -22753.249 -22912.868 -22912.868 308.79318 308.79318 60614.282 60614.282 2286.7832 2286.7832 90000 -22752.293 -22752.293 -22914.112 -22914.112 313.04878 313.04878 60647.176 60647.176 684.21139 684.21139 Loop time of 14.5346 on 1 procs for 1000 steps with 4000 atoms Performance: 5.944 ns/day, 4.037 hours/ns, 68.801 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.212 | 14.212 | 14.212 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039908 | 0.039908 | 0.039908 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24276 | 0.24276 | 0.24276 | 0.0 | 1.67 Other | | 0.0402 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406890 ave 406890 max 406890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406890 Ave neighs/atom = 101.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880362683889, Press = -0.507166370622222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -22752.293 -22752.293 -22914.112 -22914.112 313.04878 313.04878 60647.176 60647.176 684.21139 684.21139 91000 -22753.316 -22753.316 -22915.685 -22915.685 314.11332 314.11332 60676.417 60676.417 -777.50093 -777.50093 Loop time of 16.2999 on 1 procs for 1000 steps with 4000 atoms Performance: 5.301 ns/day, 4.528 hours/ns, 61.350 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.919 | 15.919 | 15.919 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059681 | 0.059681 | 0.059681 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30169 | 0.30169 | 0.30169 | 0.0 | 1.85 Other | | 0.0199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406002 ave 406002 max 406002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406002 Ave neighs/atom = 101.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893932394706, Press = 0.325770775588885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -22753.316 -22753.316 -22915.685 -22915.685 314.11332 314.11332 60676.417 60676.417 -777.50093 -777.50093 92000 -22748.209 -22748.209 -22910.659 -22910.659 314.27064 314.27064 60685.623 60685.623 -770.45245 -770.45245 Loop time of 15.4861 on 1 procs for 1000 steps with 4000 atoms Performance: 5.579 ns/day, 4.302 hours/ns, 64.574 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.064 | 15.064 | 15.064 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059169 | 0.059169 | 0.059169 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32319 | 0.32319 | 0.32319 | 0.0 | 2.09 Other | | 0.0397 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404952 ave 404952 max 404952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404952 Ave neighs/atom = 101.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885007638473, Press = -0.00909216894323917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -22748.209 -22748.209 -22910.659 -22910.659 314.27064 314.27064 60685.623 60685.623 -770.45245 -770.45245 93000 -22755.138 -22755.138 -22914.426 -22914.426 308.15383 308.15383 60645.716 60645.716 664.02435 664.02435 Loop time of 14.8777 on 1 procs for 1000 steps with 4000 atoms Performance: 5.807 ns/day, 4.133 hours/ns, 67.215 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.575 | 14.575 | 14.575 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040822 | 0.040822 | 0.040822 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24199 | 0.24199 | 0.24199 | 0.0 | 1.63 Other | | 0.01983 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405626 ave 405626 max 405626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405626 Ave neighs/atom = 101.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893182979162, Press = -0.21501340754993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -22755.138 -22755.138 -22914.426 -22914.426 308.15383 308.15383 60645.716 60645.716 664.02435 664.02435 94000 -22751.943 -22751.943 -22914.952 -22914.952 315.35171 315.35171 60687.113 60687.113 -1228.9913 -1228.9913 Loop time of 14.7656 on 1 procs for 1000 steps with 4000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.725 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.415 | 14.415 | 14.415 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059444 | 0.059444 | 0.059444 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.271 | 0.271 | 0.271 | 0.0 | 1.84 Other | | 0.01962 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406078 ave 406078 max 406078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406078 Ave neighs/atom = 101.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88625084206, Press = -0.107956469211261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -22751.943 -22751.943 -22914.952 -22914.952 315.35171 315.35171 60687.113 60687.113 -1228.9913 -1228.9913 95000 -22751.787 -22751.787 -22911.662 -22911.662 309.28871 309.28871 60745.323 60745.323 -3574.8997 -3574.8997 Loop time of 11.919 on 1 procs for 1000 steps with 4000 atoms Performance: 7.249 ns/day, 3.311 hours/ns, 83.899 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.543 | 11.543 | 11.543 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079789 | 0.079789 | 0.079789 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27651 | 0.27651 | 0.27651 | 0.0 | 2.32 Other | | 0.02002 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404966 ave 404966 max 404966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404966 Ave neighs/atom = 101.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899978967931, Press = 0.344834294361941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -22751.787 -22751.787 -22911.662 -22911.662 309.28871 309.28871 60745.323 60745.323 -3574.8997 -3574.8997 96000 -22750.867 -22750.867 -22911.272 -22911.272 310.31278 310.31278 60648.723 60648.723 863.7791 863.7791 Loop time of 15.6694 on 1 procs for 1000 steps with 4000 atoms Performance: 5.514 ns/day, 4.353 hours/ns, 63.819 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.259 | 15.259 | 15.259 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079106 | 0.079106 | 0.079106 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29165 | 0.29165 | 0.29165 | 0.0 | 1.86 Other | | 0.03968 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403942 ave 403942 max 403942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403942 Ave neighs/atom = 100.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.910362375911, Press = 0.0433985587266922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -22750.867 -22750.867 -22911.272 -22911.272 310.31278 310.31278 60648.723 60648.723 863.7791 863.7791 97000 -22749.838 -22749.838 -22913.296 -22913.296 316.22096 316.22096 60648.776 60648.776 664.38058 664.38058 Loop time of 13.8331 on 1 procs for 1000 steps with 4000 atoms Performance: 6.246 ns/day, 3.843 hours/ns, 72.290 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.539 | 13.539 | 13.539 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040031 | 0.040031 | 0.040031 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21361 | 0.21361 | 0.21361 | 0.0 | 1.54 Other | | 0.04011 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406016 ave 406016 max 406016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406016 Ave neighs/atom = 101.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92643674985, Press = -0.125512098516163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -22749.838 -22749.838 -22913.296 -22913.296 316.22096 316.22096 60648.776 60648.776 664.38058 664.38058 98000 -22753.776 -22753.776 -22911.805 -22911.805 305.71795 305.71795 60694.633 60694.633 -1382.9473 -1382.9473 Loop time of 14.966 on 1 procs for 1000 steps with 4000 atoms Performance: 5.773 ns/day, 4.157 hours/ns, 66.818 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.613 | 14.613 | 14.613 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080275 | 0.080275 | 0.080275 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23244 | 0.23244 | 0.23244 | 0.0 | 1.55 Other | | 0.04003 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406030 ave 406030 max 406030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406030 Ave neighs/atom = 101.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.924224362754, Press = 0.0883460660750646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -22753.776 -22753.776 -22911.805 -22911.805 305.71795 305.71795 60694.633 60694.633 -1382.9473 -1382.9473 99000 -22751.026 -22751.026 -22914.98 -22914.98 317.1801 317.1801 60666.718 60666.718 -261.1931 -261.1931 Loop time of 15.5312 on 1 procs for 1000 steps with 4000 atoms Performance: 5.563 ns/day, 4.314 hours/ns, 64.386 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.027 | 15.027 | 15.027 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13991 | 0.13991 | 0.13991 | 0.0 | 0.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32391 | 0.32391 | 0.32391 | 0.0 | 2.09 Other | | 0.03994 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404886 ave 404886 max 404886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404886 Ave neighs/atom = 101.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.927842839096, Press = 0.116933744762633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -22751.026 -22751.026 -22914.98 -22914.98 317.1801 317.1801 60666.718 60666.718 -261.1931 -261.1931 100000 -22752.837 -22752.837 -22914.304 -22914.304 312.36861 312.36861 60639.019 60639.019 1009.1436 1009.1436 Loop time of 15.5262 on 1 procs for 1000 steps with 4000 atoms Performance: 5.565 ns/day, 4.313 hours/ns, 64.407 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.023 | 15.023 | 15.023 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099765 | 0.099765 | 0.099765 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36303 | 0.36303 | 0.36303 | 0.0 | 2.34 Other | | 0.0401 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405414 ave 405414 max 405414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405414 Ave neighs/atom = 101.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933415036885, Press = 0.378727068623617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -22752.837 -22752.837 -22914.304 -22914.304 312.36861 312.36861 60639.019 60639.019 1009.1436 1009.1436 101000 -22753.36 -22753.36 -22915.592 -22915.592 313.84922 313.84922 60643.049 60643.049 779.21119 779.21119 Loop time of 12.8239 on 1 procs for 1000 steps with 4000 atoms Performance: 6.737 ns/day, 3.562 hours/ns, 77.979 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.44 | 12.44 | 12.44 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059919 | 0.059919 | 0.059919 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28265 | 0.28265 | 0.28265 | 0.0 | 2.20 Other | | 0.04116 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406146 ave 406146 max 406146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406146 Ave neighs/atom = 101.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934273141472, Press = -0.404553229218834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -22753.36 -22753.36 -22915.592 -22915.592 313.84922 313.84922 60643.049 60643.049 779.21119 779.21119 102000 -22750.956 -22750.956 -22914.13 -22914.13 315.67106 315.67106 60727.321 60727.321 -2938.5203 -2938.5203 Loop time of 13.8826 on 1 procs for 1000 steps with 4000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.033 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.418 | 13.418 | 13.418 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080308 | 0.080308 | 0.080308 | 0.0 | 0.58 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.36438 | 0.36438 | 0.36438 | 0.0 | 2.62 Other | | 0.02024 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405852 ave 405852 max 405852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405852 Ave neighs/atom = 101.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917777025873, Press = -0.0486114063865732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -22750.956 -22750.956 -22914.13 -22914.13 315.67106 315.67106 60727.321 60727.321 -2938.5203 -2938.5203 103000 -22756.395 -22756.395 -22918.067 -22918.067 312.765 312.765 60643.917 60643.917 479.06399 479.06399 Loop time of 16.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 5.287 ns/day, 4.539 hours/ns, 61.197 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.925 | 15.925 | 15.925 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059951 | 0.059951 | 0.059951 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33575 | 0.33575 | 0.33575 | 0.0 | 2.05 Other | | 0.02024 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404004 ave 404004 max 404004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404004 Ave neighs/atom = 101.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922790393868, Press = 0.288074933868126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -22756.395 -22756.395 -22918.067 -22918.067 312.765 312.765 60643.917 60643.917 479.06399 479.06399 104000 -22752.162 -22752.162 -22912.888 -22912.888 310.93396 310.93396 60627.488 60627.488 1685.2183 1685.2183 Loop time of 16.4219 on 1 procs for 1000 steps with 4000 atoms Performance: 5.261 ns/day, 4.562 hours/ns, 60.894 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.916 | 15.916 | 15.916 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36608 | 0.36608 | 0.36608 | 0.0 | 2.23 Other | | 0.04008 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405556 ave 405556 max 405556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405556 Ave neighs/atom = 101.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.918637257221, Press = 0.0776353756107408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -22752.162 -22752.162 -22912.888 -22912.888 310.93396 310.93396 60627.488 60627.488 1685.2183 1685.2183 105000 -22749.893 -22749.893 -22909.157 -22909.157 308.10731 308.10731 60704.058 60704.058 -1447.6787 -1447.6787 Loop time of 14.5496 on 1 procs for 1000 steps with 4000 atoms Performance: 5.938 ns/day, 4.042 hours/ns, 68.730 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.114 | 14.114 | 14.114 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089991 | 0.089991 | 0.089991 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32561 | 0.32561 | 0.32561 | 0.0 | 2.24 Other | | 0.01996 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406786 ave 406786 max 406786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406786 Ave neighs/atom = 101.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9197234036, Press = -0.295947157038883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -22749.893 -22749.893 -22909.157 -22909.157 308.10731 308.10731 60704.058 60704.058 -1447.6787 -1447.6787 106000 -22750.305 -22750.305 -22914.883 -22914.883 318.38888 318.38888 60638.936 60638.936 1047.6609 1047.6609 Loop time of 14.0563 on 1 procs for 1000 steps with 4000 atoms Performance: 6.147 ns/day, 3.905 hours/ns, 71.143 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.61 | 13.61 | 13.61 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079825 | 0.079825 | 0.079825 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3058 | 0.3058 | 0.3058 | 0.0 | 2.18 Other | | 0.06026 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405528 ave 405528 max 405528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405528 Ave neighs/atom = 101.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923213392916, Press = 0.0740197446596314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -22750.305 -22750.305 -22914.883 -22914.883 318.38888 318.38888 60638.936 60638.936 1047.6609 1047.6609 107000 -22755.185 -22755.185 -22918.644 -22918.644 316.22205 316.22205 60685.907 60685.907 -1459.9044 -1459.9044 Loop time of 11.8982 on 1 procs for 1000 steps with 4000 atoms Performance: 7.262 ns/day, 3.305 hours/ns, 84.046 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.629 | 11.629 | 11.629 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060308 | 0.060308 | 0.060308 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 1.58 Other | | 0.02045 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406190 ave 406190 max 406190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406190 Ave neighs/atom = 101.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914492502064, Press = 0.0984455807288878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -22755.185 -22755.185 -22918.644 -22918.644 316.22205 316.22205 60685.907 60685.907 -1459.9044 -1459.9044 108000 -22752.033 -22752.033 -22914.026 -22914.026 313.38468 313.38468 60643.651 60643.651 894.49547 894.49547 Loop time of 12.8087 on 1 procs for 1000 steps with 4000 atoms Performance: 6.745 ns/day, 3.558 hours/ns, 78.072 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.482 | 12.482 | 12.482 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040355 | 0.040355 | 0.040355 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24817 | 0.24817 | 0.24817 | 0.0 | 1.94 Other | | 0.03803 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404470 ave 404470 max 404470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404470 Ave neighs/atom = 101.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904714052088, Press = 0.116725093724087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -22752.033 -22752.033 -22914.026 -22914.026 313.38468 313.38468 60643.651 60643.651 894.49547 894.49547 109000 -22753.029 -22753.029 -22911.979 -22911.979 307.5001 307.5001 60641.135 60641.135 1234.5692 1234.5692 Loop time of 13.6852 on 1 procs for 1000 steps with 4000 atoms Performance: 6.313 ns/day, 3.801 hours/ns, 73.072 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.361 | 13.361 | 13.361 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080015 | 0.080015 | 0.080015 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20414 | 0.20414 | 0.20414 | 0.0 | 1.49 Other | | 0.04023 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406334 ave 406334 max 406334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406334 Ave neighs/atom = 101.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913843071591, Press = -0.0466112326991116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -22753.029 -22753.029 -22911.979 -22911.979 307.5001 307.5001 60641.135 60641.135 1234.5692 1234.5692 110000 -22756.49 -22756.49 -22915.991 -22915.991 308.56579 308.56579 60701.239 60701.239 -2048.0571 -2048.0571 Loop time of 12.8692 on 1 procs for 1000 steps with 4000 atoms Performance: 6.714 ns/day, 3.575 hours/ns, 77.705 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.544 | 12.544 | 12.544 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080482 | 0.080482 | 0.080482 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22451 | 0.22451 | 0.22451 | 0.0 | 1.74 Other | | 0.02039 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405776 ave 405776 max 405776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405776 Ave neighs/atom = 101.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914843063526, Press = -0.187577112557139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -22756.49 -22756.49 -22915.991 -22915.991 308.56579 308.56579 60701.239 60701.239 -2048.0571 -2048.0571 111000 -22748.491 -22748.491 -22911.676 -22911.676 315.69232 315.69232 60704.906 60704.906 -1692.4139 -1692.4139 Loop time of 16.8411 on 1 procs for 1000 steps with 4000 atoms Performance: 5.130 ns/day, 4.678 hours/ns, 59.379 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060275 | 0.060275 | 0.060275 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32682 | 0.32682 | 0.32682 | 0.0 | 1.94 Other | | 0.02035 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404548 ave 404548 max 404548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404548 Ave neighs/atom = 101.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923765672106, Press = 0.285992909829382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -22748.491 -22748.491 -22911.676 -22911.676 315.69232 315.69232 60704.906 60704.906 -1692.4139 -1692.4139 112000 -22756.603 -22756.603 -22914.527 -22914.527 305.51552 305.51552 60628.406 60628.406 1422.3766 1422.3766 Loop time of 16.8994 on 1 procs for 1000 steps with 4000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.174 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.373 | 16.373 | 16.373 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17048 | 0.17048 | 0.17048 | 0.0 | 1.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28607 | 0.28607 | 0.28607 | 0.0 | 1.69 Other | | 0.07024 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404726 ave 404726 max 404726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404726 Ave neighs/atom = 101.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92823134741, Press = 0.587006742854658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -22756.603 -22756.603 -22914.527 -22914.527 305.51552 305.51552 60628.406 60628.406 1422.3766 1422.3766 113000 -22748.092 -22748.092 -22910.432 -22910.432 314.05862 314.05862 60642.745 60642.745 1194.6199 1194.6199 Loop time of 16.0622 on 1 procs for 1000 steps with 4000 atoms Performance: 5.379 ns/day, 4.462 hours/ns, 62.258 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.605 | 15.605 | 15.605 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079929 | 0.079929 | 0.079929 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33663 | 0.33663 | 0.33663 | 0.0 | 2.10 Other | | 0.04034 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406322 ave 406322 max 406322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406322 Ave neighs/atom = 101.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.932916785095, Press = -0.16166028777675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -22748.092 -22748.092 -22910.432 -22910.432 314.05862 314.05862 60642.745 60642.745 1194.6199 1194.6199 114000 -22757.904 -22757.904 -22917.927 -22917.927 309.5751 309.5751 60636.746 60636.746 764.97964 764.97964 Loop time of 17.4051 on 1 procs for 1000 steps with 4000 atoms Performance: 4.964 ns/day, 4.835 hours/ns, 57.454 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.748 | 16.748 | 16.748 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51901 | 0.51901 | 0.51901 | 0.0 | 2.98 Other | | 0.0202 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406788 ave 406788 max 406788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406788 Ave neighs/atom = 101.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921912068096, Press = 0.217304557687697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -22757.904 -22757.904 -22917.927 -22917.927 309.5751 309.5751 60636.746 60636.746 764.97964 764.97964 115000 -22750.549 -22750.549 -22914.716 -22914.716 317.59254 317.59254 60645.73 60645.73 655.96627 655.96627 Loop time of 17.281 on 1 procs for 1000 steps with 4000 atoms Performance: 5.000 ns/day, 4.800 hours/ns, 57.867 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.833 | 16.833 | 16.833 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069972 | 0.069972 | 0.069972 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35749 | 0.35749 | 0.35749 | 0.0 | 2.07 Other | | 0.02017 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405524 ave 405524 max 405524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405524 Ave neighs/atom = 101.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917029435025, Press = -0.260250513312972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -22750.549 -22750.549 -22914.716 -22914.716 317.59254 317.59254 60645.73 60645.73 655.96627 655.96627 116000 -22756.178 -22756.178 -22913.908 -22913.908 305.14023 305.14023 60692.484 60692.484 -1476.9214 -1476.9214 Loop time of 17.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 5.004 ns/day, 4.796 hours/ns, 57.914 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.88 | 16.88 | 16.88 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060105 | 0.060105 | 0.060105 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30683 | 0.30683 | 0.30683 | 0.0 | 1.78 Other | | 0.02009 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406098 ave 406098 max 406098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406098 Ave neighs/atom = 101.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906469273019, Press = 0.0138723003844808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -22756.178 -22756.178 -22913.908 -22913.908 305.14023 305.14023 60692.484 60692.484 -1476.9214 -1476.9214 117000 -22751.761 -22751.761 -22910.898 -22910.898 307.86179 307.86179 60641.165 60641.165 1145.7168 1145.7168 Loop time of 17.299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.995 ns/day, 4.805 hours/ns, 57.807 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.711 | 16.711 | 16.711 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 0.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44778 | 0.44778 | 0.44778 | 0.0 | 2.59 Other | | 0.02009 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404796 ave 404796 max 404796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404796 Ave neighs/atom = 101.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89598968303, Press = 0.252908332872199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -22751.761 -22751.761 -22910.898 -22910.898 307.86179 307.86179 60641.165 60641.165 1145.7168 1145.7168 118000 -22750.944 -22750.944 -22914.074 -22914.074 315.58488 315.58488 60632.159 60632.159 1348.245 1348.245 Loop time of 17.7072 on 1 procs for 1000 steps with 4000 atoms Performance: 4.879 ns/day, 4.919 hours/ns, 56.474 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.321 | 17.321 | 17.321 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039807 | 0.039807 | 0.039807 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29625 | 0.29625 | 0.29625 | 0.0 | 1.67 Other | | 0.05019 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406620 ave 406620 max 406620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406620 Ave neighs/atom = 101.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905324967524, Press = -0.197764081493317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -22750.944 -22750.944 -22914.074 -22914.074 315.58488 315.58488 60632.159 60632.159 1348.245 1348.245 119000 -22752.033 -22752.033 -22916.942 -22916.942 319.02684 319.02684 60680.798 60680.798 -1139.7693 -1139.7693 Loop time of 17.7525 on 1 procs for 1000 steps with 4000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.330 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.338 | 17.338 | 17.338 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099916 | 0.099916 | 0.099916 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25482 | 0.25482 | 0.25482 | 0.0 | 1.44 Other | | 0.06016 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406946 ave 406946 max 406946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406946 Ave neighs/atom = 101.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909806247925, Press = -0.09946370001155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -22752.033 -22752.033 -22916.942 -22916.942 319.02684 319.02684 60680.798 60680.798 -1139.7693 -1139.7693 120000 -22749.286 -22749.286 -22911.352 -22911.352 313.52768 313.52768 60664.411 60664.411 116.42498 116.42498 Loop time of 17.8554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.006 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.222 | 17.222 | 17.222 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19595 | 0.19595 | 0.19595 | 0.0 | 1.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41714 | 0.41714 | 0.41714 | 0.0 | 2.34 Other | | 0.02019 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405172 ave 405172 max 405172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405172 Ave neighs/atom = 101.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909985801758, Press = 0.261326386154564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -22749.286 -22749.286 -22911.352 -22911.352 313.52768 313.52768 60664.411 60664.411 116.42498 116.42498 121000 -22753.635 -22753.635 -22914.583 -22914.583 311.36462 311.36462 60640.168 60640.168 971.66423 971.66423 Loop time of 17.5009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.140 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.999 | 16.999 | 16.999 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086896 | 0.086896 | 0.086896 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36451 | 0.36451 | 0.36451 | 0.0 | 2.08 Other | | 0.0503 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406402 ave 406402 max 406402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406402 Ave neighs/atom = 101.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916892501149, Press = 0.0104494614107878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -22753.635 -22753.635 -22914.583 -22914.583 311.36462 311.36462 60640.168 60640.168 971.66423 971.66423 122000 -22749.192 -22749.192 -22912.091 -22912.091 315.1388 315.1388 60666.867 60666.867 -87.394202 -87.394202 Loop time of 17.0453 on 1 procs for 1000 steps with 4000 atoms Performance: 5.069 ns/day, 4.735 hours/ns, 58.667 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.538 | 16.538 | 16.538 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 0.59 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38698 | 0.38698 | 0.38698 | 0.0 | 2.27 Other | | 0.02041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405522 ave 405522 max 405522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405522 Ave neighs/atom = 101.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914862248381, Press = -0.69704508318963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -22749.192 -22749.192 -22912.091 -22912.091 315.1388 315.1388 60666.867 60666.867 -87.394202 -87.394202 123000 -22748.113 -22748.113 -22912.946 -22912.946 318.88167 318.88167 60729.931 60729.931 -3000.2854 -3000.2854 Loop time of 17.6356 on 1 procs for 1000 steps with 4000 atoms Performance: 4.899 ns/day, 4.899 hours/ns, 56.704 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.108 | 17.108 | 17.108 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059578 | 0.059578 | 0.059578 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39668 | 0.39668 | 0.39668 | 0.0 | 2.25 Other | | 0.07086 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405718 ave 405718 max 405718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405718 Ave neighs/atom = 101.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916742421079, Press = 0.13830642286297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -22748.113 -22748.113 -22912.946 -22912.946 318.88167 318.88167 60729.931 60729.931 -3000.2854 -3000.2854 124000 -22753.514 -22753.514 -22914.638 -22914.638 311.70576 311.70576 60650.457 60650.457 466.83334 466.83334 Loop time of 17.6724 on 1 procs for 1000 steps with 4000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.586 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.143 | 17.143 | 17.143 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40697 | 0.40697 | 0.40697 | 0.0 | 2.30 Other | | 0.02007 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403942 ave 403942 max 403942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403942 Ave neighs/atom = 100.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931001532903, Press = 0.387570093282114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -22753.514 -22753.514 -22914.638 -22914.638 311.70576 311.70576 60650.457 60650.457 466.83334 466.83334 125000 -22749.393 -22749.393 -22914.372 -22914.372 319.16372 319.16372 60675.68 60675.68 -539.99531 -539.99531 Loop time of 15.9747 on 1 procs for 1000 steps with 4000 atoms Performance: 5.409 ns/day, 4.437 hours/ns, 62.599 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.634 | 15.634 | 15.634 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075465 | 0.075465 | 0.075465 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24543 | 0.24543 | 0.24543 | 0.0 | 1.54 Other | | 0.02024 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405822 ave 405822 max 405822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405822 Ave neighs/atom = 101.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.932528532358, Press = -0.249997149794398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -22749.393 -22749.393 -22914.372 -22914.372 319.16372 319.16372 60675.68 60675.68 -539.99531 -539.99531 126000 -22752.062 -22752.062 -22913.841 -22913.841 312.97195 312.97195 60702.9 60702.9 -1922.984 -1922.984 Loop time of 17.7951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.855 ns/day, 4.943 hours/ns, 56.195 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.394 | 17.394 | 17.394 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040081 | 0.040081 | 0.040081 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28063 | 0.28063 | 0.28063 | 0.0 | 1.58 Other | | 0.08028 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404812 ave 404812 max 404812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404812 Ave neighs/atom = 101.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938890272782, Press = 0.0255506958508768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -22752.062 -22752.062 -22913.841 -22913.841 312.97195 312.97195 60702.9 60702.9 -1922.984 -1922.984 127000 -22758.245 -22758.245 -22917.329 -22917.329 307.7589 307.7589 60647.056 60647.056 261.98292 261.98292 Loop time of 16.556 on 1 procs for 1000 steps with 4000 atoms Performance: 5.219 ns/day, 4.599 hours/ns, 60.401 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.11 | 16.11 | 16.11 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079934 | 0.079934 | 0.079934 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32583 | 0.32583 | 0.32583 | 0.0 | 1.97 Other | | 0.04012 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404978 ave 404978 max 404978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404978 Ave neighs/atom = 101.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940117715571, Press = 0.0168799618036658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -22758.245 -22758.245 -22917.329 -22917.329 307.7589 307.7589 60647.056 60647.056 261.98292 261.98292 128000 -22754.461 -22754.461 -22916.727 -22916.727 313.91374 313.91374 60639.949 60639.949 689.20932 689.20932 Loop time of 17.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.884 ns/day, 4.914 hours/ns, 56.528 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.265 | 17.265 | 17.265 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079827 | 0.079827 | 0.079827 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28542 | 0.28542 | 0.28542 | 0.0 | 1.61 Other | | 0.06036 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405980 ave 405980 max 405980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405980 Ave neighs/atom = 101.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941806255634, Press = -0.132835622828918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -22754.461 -22754.461 -22916.727 -22916.727 313.91374 313.91374 60639.949 60639.949 689.20932 689.20932 129000 -22756.574 -22756.574 -22916.839 -22916.839 310.04417 310.04417 60673.499 60673.499 -952.01646 -952.01646 Loop time of 16.8763 on 1 procs for 1000 steps with 4000 atoms Performance: 5.120 ns/day, 4.688 hours/ns, 59.255 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.237 | 16.237 | 16.237 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18013 | 0.18013 | 0.18013 | 0.0 | 1.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39895 | 0.39895 | 0.39895 | 0.0 | 2.36 Other | | 0.06015 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406234 ave 406234 max 406234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406234 Ave neighs/atom = 101.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.949716719758, Press = 0.152414767646987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -22756.574 -22756.574 -22916.839 -22916.839 310.04417 310.04417 60673.499 60673.499 -952.01646 -952.01646 130000 -22749.618 -22749.618 -22913.602 -22913.602 317.23789 317.23789 60626.14 60626.14 1713.7976 1713.7976 Loop time of 16.4785 on 1 procs for 1000 steps with 4000 atoms Performance: 5.243 ns/day, 4.577 hours/ns, 60.685 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.093 | 16.093 | 16.093 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099623 | 0.099623 | 0.099623 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22552 | 0.22552 | 0.22552 | 0.0 | 1.37 Other | | 0.06024 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405282 ave 405282 max 405282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405282 Ave neighs/atom = 101.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.948151700981, Press = 0.540306037228747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -22749.618 -22749.618 -22913.602 -22913.602 317.23789 317.23789 60626.14 60626.14 1713.7976 1713.7976 131000 -22751.891 -22751.891 -22912.633 -22912.633 310.9665 310.9665 60620.029 60620.029 2073.1702 2073.1702 Loop time of 16.4818 on 1 procs for 1000 steps with 4000 atoms Performance: 5.242 ns/day, 4.578 hours/ns, 60.673 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.956 | 15.956 | 15.956 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 0.61 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.36519 | 0.36519 | 0.36519 | 0.0 | 2.22 Other | | 0.06001 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406430 ave 406430 max 406430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406430 Ave neighs/atom = 101.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 60661.3392413068 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0