# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1651999652385707*${_u_distance} variable latticeconst_converted equal 3.1651999652385707*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16519996523857 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000296116 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5267950368 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5267950368/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5267950368/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5267950368/(1*1*${_u_distance}) variable V0_metal equal 31710.5267950368/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5267950368*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5267950368 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9 9 9 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17719.09 -17719.09 -17800.005 -17800.005 313.15 313.15 31710.527 31710.527 2725.4914 2725.4914 1000 -17634.693 -17634.693 -17720.044 -17720.044 330.31893 330.31893 31808.925 31808.925 -2662.6049 -2662.6049 Loop time of 10.6388 on 1 procs for 1000 steps with 2000 atoms Performance: 8.121 ns/day, 2.955 hours/ns, 93.995 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.366 | 10.366 | 10.366 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084527 | 0.084527 | 0.084527 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15745 | 0.15745 | 0.15745 | 0.0 | 1.48 Other | | 0.03103 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17634.693 -17634.693 -17720.044 -17720.044 330.31893 330.31893 31808.925 31808.925 -2662.6049 -2662.6049 2000 -17636.017 -17636.017 -17714.976 -17714.976 305.58241 305.58241 31770.196 31770.196 1138.6898 1138.6898 Loop time of 10.9165 on 1 procs for 1000 steps with 2000 atoms Performance: 7.915 ns/day, 3.032 hours/ns, 91.604 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084768 | 0.084768 | 0.084768 | 0.0 | 0.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25713 | 0.25713 | 0.25713 | 0.0 | 2.36 Other | | 0.05098 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17636.017 -17636.017 -17714.976 -17714.976 305.58241 305.58241 31770.196 31770.196 1138.6898 1138.6898 3000 -17637.217 -17637.217 -17716.94 -17716.94 308.53592 308.53592 31745.08 31745.08 2949.2884 2949.2884 Loop time of 11.3696 on 1 procs for 1000 steps with 2000 atoms Performance: 7.599 ns/day, 3.158 hours/ns, 87.954 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.067 | 11.067 | 11.067 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064546 | 0.064546 | 0.064546 | 0.0 | 0.57 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.22656 | 0.22656 | 0.22656 | 0.0 | 1.99 Other | | 0.01102 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17637.217 -17637.217 -17716.94 -17716.94 308.53592 308.53592 31745.08 31745.08 2949.2884 2949.2884 4000 -17636.41 -17636.41 -17714.726 -17714.726 303.09002 303.09002 31787.795 31787.795 -740.63138 -740.63138 Loop time of 11.2039 on 1 procs for 1000 steps with 2000 atoms Performance: 7.712 ns/day, 3.112 hours/ns, 89.255 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044923 | 0.044923 | 0.044923 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 1.85 Other | | 0.01135 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17636.41 -17636.41 -17714.726 -17714.726 303.09002 303.09002 31787.795 31787.795 -740.63138 -740.63138 5000 -17636.124 -17636.124 -17717.19 -17717.19 313.73454 313.73454 31793.049 31793.049 -1237.9659 -1237.9659 Loop time of 10.7459 on 1 procs for 1000 steps with 2000 atoms Performance: 8.040 ns/day, 2.985 hours/ns, 93.059 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.482 | 10.482 | 10.482 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045274 | 0.045274 | 0.045274 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2074 | 0.2074 | 0.2074 | 0.0 | 1.93 Other | | 0.01109 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.303632062801, Press = 134.047683631322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17636.124 -17636.124 -17717.19 -17717.19 313.73454 313.73454 31793.049 31793.049 -1237.9659 -1237.9659 6000 -17636.134 -17636.134 -17716.705 -17716.705 311.81638 311.81638 31770.337 31770.337 1183.9226 1183.9226 Loop time of 11.157 on 1 procs for 1000 steps with 2000 atoms Performance: 7.744 ns/day, 3.099 hours/ns, 89.629 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024536 | 0.024536 | 0.024536 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 1.34 Other | | 0.02111 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223966 ave 223966 max 223966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223966 Ave neighs/atom = 111.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.184687810712, Press = 78.4082333023571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17636.134 -17636.134 -17716.705 -17716.705 311.81638 311.81638 31770.337 31770.337 1183.9226 1183.9226 7000 -17636.335 -17636.335 -17714.118 -17714.118 301.03019 301.03019 31798.987 31798.987 -1590.8806 -1590.8806 Loop time of 11.0487 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.508 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.763 | 10.763 | 10.763 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044455 | 0.044455 | 0.044455 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21014 | 0.21014 | 0.21014 | 0.0 | 1.90 Other | | 0.03122 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.696172694524, Press = -0.437743460866872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17636.335 -17636.335 -17714.118 -17714.118 301.03019 301.03019 31798.987 31798.987 -1590.8806 -1590.8806 8000 -17633.259 -17633.259 -17714.766 -17714.766 315.43916 315.43916 31782.613 31782.613 732.15056 732.15056 Loop time of 11.4403 on 1 procs for 1000 steps with 2000 atoms Performance: 7.552 ns/day, 3.178 hours/ns, 87.410 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.014 | 11.014 | 11.014 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1449 | 0.1449 | 0.1449 | 0.0 | 1.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27003 | 0.27003 | 0.27003 | 0.0 | 2.36 Other | | 0.01101 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223960 ave 223960 max 223960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223960 Ave neighs/atom = 111.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.435066365815, Press = 4.06527545571393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17633.259 -17633.259 -17714.766 -17714.766 315.43916 315.43916 31782.613 31782.613 732.15056 732.15056 9000 -17637.572 -17637.572 -17716.641 -17716.641 306.00477 306.00477 31807.079 31807.079 -2169.112 -2169.112 Loop time of 11.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.216 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065284 | 0.065284 | 0.065284 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19396 | 0.19396 | 0.19396 | 0.0 | 1.75 Other | | 0.01108 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.887116216986, Press = 14.6877385698391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17637.572 -17637.572 -17716.641 -17716.641 306.00477 306.00477 31807.079 31807.079 -2169.112 -2169.112 10000 -17635.594 -17635.594 -17716.408 -17716.408 312.75845 312.75845 31813.083 31813.083 -2656.8795 -2656.8795 Loop time of 10.371 on 1 procs for 1000 steps with 2000 atoms Performance: 8.331 ns/day, 2.881 hours/ns, 96.422 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.165 | 10.165 | 10.165 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024792 | 0.024792 | 0.024792 | 0.0 | 0.24 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 1.45 Other | | 0.03103 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.54068201554, Press = 10.2891379651057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17635.594 -17635.594 -17716.408 -17716.408 312.75845 312.75845 31813.083 31813.083 -2656.8795 -2656.8795 11000 -17640.909 -17640.909 -17719.594 -17719.594 304.51692 304.51692 31765.965 31765.965 1240.6472 1240.6472 Loop time of 9.60826 on 1 procs for 1000 steps with 2000 atoms Performance: 8.992 ns/day, 2.669 hours/ns, 104.077 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4121 | 9.4121 | 9.4121 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054331 | 0.054331 | 0.054331 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13067 | 0.13067 | 0.13067 | 0.0 | 1.36 Other | | 0.0111 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.172251992968, Press = -3.05447011001172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17640.909 -17640.909 -17719.594 -17719.594 304.51692 304.51692 31765.965 31765.965 1240.6472 1240.6472 12000 -17634.91 -17634.91 -17715.137 -17715.137 310.4876 310.4876 31754.915 31754.915 2218.6772 2218.6772 Loop time of 10.8654 on 1 procs for 1000 steps with 2000 atoms Performance: 7.952 ns/day, 3.018 hours/ns, 92.035 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.481 | 10.481 | 10.481 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13398 | 0.13398 | 0.13398 | 0.0 | 1.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19952 | 0.19952 | 0.19952 | 0.0 | 1.84 Other | | 0.05109 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.853351472817, Press = 4.27427466980163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17634.91 -17634.91 -17715.137 -17715.137 310.4876 310.4876 31754.915 31754.915 2218.6772 2218.6772 13000 -17637.732 -17637.732 -17717.956 -17717.956 310.47449 310.47449 31761.526 31761.526 1987.5064 1987.5064 Loop time of 10.9796 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.078 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.683 | 10.683 | 10.683 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024382 | 0.024382 | 0.024382 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26076 | 0.26076 | 0.26076 | 0.0 | 2.37 Other | | 0.011 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.685788084867, Press = 13.2508548613271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17637.732 -17637.732 -17717.956 -17717.956 310.47449 310.47449 31761.526 31761.526 1987.5064 1987.5064 14000 -17633.859 -17633.859 -17717.53 -17717.53 323.81758 323.81758 31792.448 31792.448 -862.50734 -862.50734 Loop time of 10.736 on 1 procs for 1000 steps with 2000 atoms Performance: 8.048 ns/day, 2.982 hours/ns, 93.145 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024505 | 0.024505 | 0.024505 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15939 | 0.15939 | 0.15939 | 0.0 | 1.48 Other | | 0.01086 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.939312544928, Press = 4.93396306500365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17633.859 -17633.859 -17717.53 -17717.53 323.81758 323.81758 31792.448 31792.448 -862.50734 -862.50734 15000 -17641.422 -17641.422 -17721.264 -17721.264 308.99346 308.99346 31794.788 31794.788 -1816.5283 -1816.5283 Loop time of 10.7824 on 1 procs for 1000 steps with 2000 atoms Performance: 8.013 ns/day, 2.995 hours/ns, 92.744 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.368 | 10.368 | 10.368 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094395 | 0.094395 | 0.094395 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28916 | 0.28916 | 0.28916 | 0.0 | 2.68 Other | | 0.03094 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.728519504092, Press = -3.05148818843039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17641.422 -17641.422 -17721.264 -17721.264 308.99346 308.99346 31794.788 31794.788 -1816.5283 -1816.5283 16000 -17633.547 -17633.547 -17716.032 -17716.032 319.22498 319.22498 31773.915 31773.915 570.80377 570.80377 Loop time of 10.4481 on 1 procs for 1000 steps with 2000 atoms Performance: 8.269 ns/day, 2.902 hours/ns, 95.711 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.223 | 10.223 | 10.223 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064647 | 0.064647 | 0.064647 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1293 | 0.1293 | 0.1293 | 0.0 | 1.24 Other | | 0.03112 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.660802933838, Press = 1.43114730779557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17633.547 -17633.547 -17716.032 -17716.032 319.22498 319.22498 31773.915 31773.915 570.80377 570.80377 17000 -17637.839 -17637.839 -17719.414 -17719.414 315.70073 315.70073 31764.426 31764.426 801.80136 801.80136 Loop time of 10.3584 on 1 procs for 1000 steps with 2000 atoms Performance: 8.341 ns/day, 2.877 hours/ns, 96.540 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024435 | 0.024435 | 0.024435 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21593 | 0.21593 | 0.21593 | 0.0 | 2.08 Other | | 0.05105 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864142177734, Press = 2.83330028876426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17637.839 -17637.839 -17719.414 -17719.414 315.70073 315.70073 31764.426 31764.426 801.80136 801.80136 18000 -17636.824 -17636.824 -17716.397 -17716.397 307.95288 307.95288 31811.449 31811.449 -3190.9268 -3190.9268 Loop time of 11.5276 on 1 procs for 1000 steps with 2000 atoms Performance: 7.495 ns/day, 3.202 hours/ns, 86.748 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22837 | 0.22837 | 0.22837 | 0.0 | 1.98 Other | | 0.01123 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.11637849606, Press = 1.94196540536327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17636.824 -17636.824 -17716.397 -17716.397 307.95288 307.95288 31811.449 31811.449 -3190.9268 -3190.9268 19000 -17634.936 -17634.936 -17716.122 -17716.122 314.19954 314.19954 31796.606 31796.606 -1175.1114 -1175.1114 Loop time of 10.2481 on 1 procs for 1000 steps with 2000 atoms Performance: 8.431 ns/day, 2.847 hours/ns, 97.579 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.024 | 10.024 | 10.024 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024703 | 0.024703 | 0.024703 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 1.64 Other | | 0.03098 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.322877524426, Press = -0.34614123350942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17634.936 -17634.936 -17716.122 -17716.122 314.19954 314.19954 31796.606 31796.606 -1175.1114 -1175.1114 20000 -17635.983 -17635.983 -17715.94 -17715.94 309.44371 309.44371 31780.557 31780.557 70.648679 70.648679 Loop time of 9.98541 on 1 procs for 1000 steps with 2000 atoms Performance: 8.653 ns/day, 2.774 hours/ns, 100.146 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7 | 9.7 | 9.7 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064648 | 0.064648 | 0.064648 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20967 | 0.20967 | 0.20967 | 0.0 | 2.10 Other | | 0.01105 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.427193107764, Press = 1.05921986799702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17635.983 -17635.983 -17715.94 -17715.94 309.44371 309.44371 31780.557 31780.557 70.648679 70.648679 21000 -17635.557 -17635.557 -17717.337 -17717.337 316.49746 316.49746 31753.605 31753.605 2818.8659 2818.8659 Loop time of 10.3393 on 1 procs for 1000 steps with 2000 atoms Performance: 8.356 ns/day, 2.872 hours/ns, 96.718 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.013 | 10.013 | 10.013 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064404 | 0.064404 | 0.064404 | 0.0 | 0.62 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25097 | 0.25097 | 0.25097 | 0.0 | 2.43 Other | | 0.01115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.373855714514, Press = -0.55012278757389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17635.557 -17635.557 -17717.337 -17717.337 316.49746 316.49746 31753.605 31753.605 2818.8659 2818.8659 22000 -17635.143 -17635.143 -17717.254 -17717.254 317.7785 317.7785 31781.155 31781.155 297.20273 297.20273 Loop time of 9.80012 on 1 procs for 1000 steps with 2000 atoms Performance: 8.816 ns/day, 2.722 hours/ns, 102.040 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4636 | 9.4636 | 9.4636 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044173 | 0.044173 | 0.044173 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28072 | 0.28072 | 0.28072 | 0.0 | 2.86 Other | | 0.01157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.305729750426, Press = 5.34858043182918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17635.143 -17635.143 -17717.254 -17717.254 317.7785 317.7785 31781.155 31781.155 297.20273 297.20273 23000 -17636.734 -17636.734 -17716.609 -17716.609 309.12543 309.12543 31795.799 31795.799 -1208.9385 -1208.9385 Loop time of 9.85721 on 1 procs for 1000 steps with 2000 atoms Performance: 8.765 ns/day, 2.738 hours/ns, 101.449 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4703 | 9.4703 | 9.4703 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08464 | 0.08464 | 0.08464 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2712 | 0.2712 | 0.2712 | 0.0 | 2.75 Other | | 0.03108 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227321703348, Press = 2.9364873830949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17636.734 -17636.734 -17716.609 -17716.609 309.12543 309.12543 31795.799 31795.799 -1208.9385 -1208.9385 24000 -17632.627 -17632.627 -17714.282 -17714.282 316.01417 316.01417 31790.504 31790.504 149.41491 149.41491 Loop time of 9.98737 on 1 procs for 1000 steps with 2000 atoms Performance: 8.651 ns/day, 2.774 hours/ns, 100.127 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6622 | 9.6622 | 9.6622 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044085 | 0.044085 | 0.044085 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25006 | 0.25006 | 0.25006 | 0.0 | 2.50 Other | | 0.03098 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.244186456979, Press = 2.24696211030012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17632.627 -17632.627 -17714.282 -17714.282 316.01417 316.01417 31790.504 31790.504 149.41491 149.41491 25000 -17638.362 -17638.362 -17716.642 -17716.642 302.95044 302.95044 31782.871 31782.871 92.193137 92.193137 Loop time of 10.0299 on 1 procs for 1000 steps with 2000 atoms Performance: 8.614 ns/day, 2.786 hours/ns, 99.702 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7471 | 9.7471 | 9.7471 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044346 | 0.044346 | 0.044346 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 2.07 Other | | 0.03116 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.331644459965, Press = 4.63736201939876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17638.362 -17638.362 -17716.642 -17716.642 302.95044 302.95044 31782.871 31782.871 92.193137 92.193137 26000 -17633.184 -17633.184 -17714.715 -17714.715 315.53362 315.53362 31812.93 31812.93 -2579.9679 -2579.9679 Loop time of 9.70947 on 1 procs for 1000 steps with 2000 atoms Performance: 8.899 ns/day, 2.697 hours/ns, 102.992 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4515 | 9.4515 | 9.4515 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047852 | 0.047852 | 0.047852 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19914 | 0.19914 | 0.19914 | 0.0 | 2.05 Other | | 0.01099 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426608486508, Press = -1.47618566187669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17633.184 -17633.184 -17714.715 -17714.715 315.53362 315.53362 31812.93 31812.93 -2579.9679 -2579.9679 27000 -17634.595 -17634.595 -17717.12 -17717.12 319.379 319.379 31755.701 31755.701 2452.7824 2452.7824 Loop time of 9.90545 on 1 procs for 1000 steps with 2000 atoms Performance: 8.722 ns/day, 2.752 hours/ns, 100.955 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6288 | 9.6288 | 9.6288 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044619 | 0.044619 | 0.044619 | 0.0 | 0.45 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 2.23 Other | | 0.0109 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.429636974687, Press = 0.182927068513539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17634.595 -17634.595 -17717.12 -17717.12 319.379 319.379 31755.701 31755.701 2452.7824 2452.7824 28000 -17634.33 -17634.33 -17714.755 -17714.755 311.25247 311.25247 31778.762 31778.762 999.59487 999.59487 Loop time of 10.7162 on 1 procs for 1000 steps with 2000 atoms Performance: 8.063 ns/day, 2.977 hours/ns, 93.317 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085101 | 0.085101 | 0.085101 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21084 | 0.21084 | 0.21084 | 0.0 | 1.97 Other | | 0.02728 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.418388828443, Press = 2.51069127306398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17634.33 -17634.33 -17714.755 -17714.755 311.25247 311.25247 31778.762 31778.762 999.59487 999.59487 29000 -17637.117 -17637.117 -17718.156 -17718.156 313.63005 313.63005 31807.698 31807.698 -2418.4027 -2418.4027 Loop time of 10.4445 on 1 procs for 1000 steps with 2000 atoms Performance: 8.272 ns/day, 2.901 hours/ns, 95.744 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.223 | 10.223 | 10.223 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050637 | 0.050637 | 0.050637 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16037 | 0.16037 | 0.16037 | 0.0 | 1.54 Other | | 0.01092 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.386273104399, Press = -0.134064447388743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17637.117 -17637.117 -17718.156 -17718.156 313.63005 313.63005 31807.698 31807.698 -2418.4027 -2418.4027 30000 -17634.281 -17634.281 -17715.791 -17715.791 315.45231 315.45231 31808.507 31808.507 -2542.326 -2542.326 Loop time of 10.5517 on 1 procs for 1000 steps with 2000 atoms Performance: 8.188 ns/day, 2.931 hours/ns, 94.771 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.28 | 10.28 | 10.28 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099473 | 0.099473 | 0.099473 | 0.0 | 0.94 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 1.53 Other | | 0.01103 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.377347494352, Press = 0.446786556093703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17634.281 -17634.281 -17715.791 -17715.791 315.45231 315.45231 31808.507 31808.507 -2542.326 -2542.326 31000 -17635.669 -17635.669 -17717.16 -17717.16 315.37839 315.37839 31795.507 31795.507 -1357.6423 -1357.6423 Loop time of 10.001 on 1 procs for 1000 steps with 2000 atoms Performance: 8.639 ns/day, 2.778 hours/ns, 99.990 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7359 | 9.7359 | 9.7359 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064021 | 0.064021 | 0.064021 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19006 | 0.19006 | 0.19006 | 0.0 | 1.90 Other | | 0.01093 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41123492377, Press = 1.70402219378749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17635.669 -17635.669 -17717.16 -17717.16 315.37839 315.37839 31795.507 31795.507 -1357.6423 -1357.6423 32000 -17636.79 -17636.79 -17718.262 -17718.262 315.30626 315.30626 31793.924 31793.924 -1552.9413 -1552.9413 Loop time of 10.846 on 1 procs for 1000 steps with 2000 atoms Performance: 7.966 ns/day, 3.013 hours/ns, 92.200 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.56 | 10.56 | 10.56 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064409 | 0.064409 | 0.064409 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1907 | 0.1907 | 0.1907 | 0.0 | 1.76 Other | | 0.03099 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.506551454478, Press = 0.770794636624864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17636.79 -17636.79 -17718.262 -17718.262 315.30626 315.30626 31793.924 31793.924 -1552.9413 -1552.9413 33000 -17636.003 -17636.003 -17717.633 -17717.633 315.91514 315.91514 31786.057 31786.057 -224.08522 -224.08522 Loop time of 10.7948 on 1 procs for 1000 steps with 2000 atoms Performance: 8.004 ns/day, 2.999 hours/ns, 92.637 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081679 | 0.081679 | 0.081679 | 0.0 | 0.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22908 | 0.22908 | 0.22908 | 0.0 | 2.12 Other | | 0.03102 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.557840376384, Press = 0.338344825732125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17636.003 -17636.003 -17717.633 -17717.633 315.91514 315.91514 31786.057 31786.057 -224.08522 -224.08522 34000 -17639.608 -17639.608 -17718.163 -17718.163 304.01604 304.01604 31749.015 31749.015 2926.7398 2926.7398 Loop time of 9.84104 on 1 procs for 1000 steps with 2000 atoms Performance: 8.780 ns/day, 2.734 hours/ns, 101.615 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5456 | 9.5456 | 9.5456 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044234 | 0.044234 | 0.044234 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22022 | 0.22022 | 0.22022 | 0.0 | 2.24 Other | | 0.03095 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.590846845794, Press = 1.51030139232665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17639.608 -17639.608 -17718.163 -17718.163 304.01604 304.01604 31749.015 31749.015 2926.7398 2926.7398 35000 -17635.514 -17635.514 -17716.283 -17716.283 312.5829 312.5829 31811.368 31811.368 -3164.9083 -3164.9083 Loop time of 10.3306 on 1 procs for 1000 steps with 2000 atoms Performance: 8.364 ns/day, 2.870 hours/ns, 96.800 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.014 | 10.014 | 10.014 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024584 | 0.024584 | 0.024584 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28083 | 0.28083 | 0.28083 | 0.0 | 2.72 Other | | 0.01107 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.565190028614, Press = 3.06115423796851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17635.514 -17635.514 -17716.283 -17716.283 312.5829 312.5829 31811.368 31811.368 -3164.9083 -3164.9083 36000 -17638.754 -17638.754 -17717.41 -17717.41 304.40893 304.40893 31785.384 31785.384 -1111.2729 -1111.2729 Loop time of 9.28461 on 1 procs for 1000 steps with 2000 atoms Performance: 9.306 ns/day, 2.579 hours/ns, 107.705 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9639 | 8.9639 | 8.9639 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26528 | 0.26528 | 0.26528 | 0.0 | 2.86 Other | | 0.03096 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.537708627409, Press = -0.184987610467988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17638.754 -17638.754 -17717.41 -17717.41 304.40893 304.40893 31785.384 31785.384 -1111.2729 -1111.2729 37000 -17634.958 -17634.958 -17716.878 -17716.878 317.03762 317.03762 31758.113 31758.113 2481.2418 2481.2418 Loop time of 9.37142 on 1 procs for 1000 steps with 2000 atoms Performance: 9.220 ns/day, 2.603 hours/ns, 106.707 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1965 | 9.1965 | 9.1965 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034324 | 0.034324 | 0.034324 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12987 | 0.12987 | 0.12987 | 0.0 | 1.39 Other | | 0.01073 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.512196471052, Press = 2.20843280409479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17634.958 -17634.958 -17716.878 -17716.878 317.03762 317.03762 31758.113 31758.113 2481.2418 2481.2418 38000 -17639.027 -17639.027 -17718.628 -17718.628 308.06407 308.06407 31778.891 31778.891 86.879698 86.879698 Loop time of 10.4524 on 1 procs for 1000 steps with 2000 atoms Performance: 8.266 ns/day, 2.903 hours/ns, 95.672 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.164 | 10.164 | 10.164 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064493 | 0.064493 | 0.064493 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19289 | 0.19289 | 0.19289 | 0.0 | 1.85 Other | | 0.03097 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.474462040254, Press = 1.58803147436681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17639.027 -17639.027 -17718.628 -17718.628 308.06407 308.06407 31778.891 31778.891 86.879698 86.879698 39000 -17634.902 -17634.902 -17718.296 -17718.296 322.74295 322.74295 31795.145 31795.145 -1081.617 -1081.617 Loop time of 12.5979 on 1 procs for 1000 steps with 2000 atoms Performance: 6.858 ns/day, 3.499 hours/ns, 79.378 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.223 | 12.223 | 12.223 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064744 | 0.064744 | 0.064744 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27946 | 0.27946 | 0.27946 | 0.0 | 2.22 Other | | 0.03108 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424514613857, Press = 0.195198654802958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17634.902 -17634.902 -17718.296 -17718.296 322.74295 322.74295 31795.145 31795.145 -1081.617 -1081.617 40000 -17639.541 -17639.541 -17719.246 -17719.246 308.46689 308.46689 31763.858 31763.858 1626.4655 1626.4655 Loop time of 12.0559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.167 ns/day, 3.349 hours/ns, 82.947 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.621 | 11.621 | 11.621 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065102 | 0.065102 | 0.065102 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35844 | 0.35844 | 0.35844 | 0.0 | 2.97 Other | | 0.01128 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.334312583316, Press = 0.740340929416297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17639.541 -17639.541 -17719.246 -17719.246 308.46689 308.46689 31763.858 31763.858 1626.4655 1626.4655 41000 -17633.602 -17633.602 -17714.67 -17714.67 313.74045 313.74045 31778.761 31778.761 542.04241 542.04241 Loop time of 10.0512 on 1 procs for 1000 steps with 2000 atoms Performance: 8.596 ns/day, 2.792 hours/ns, 99.491 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7245 | 9.7245 | 9.7245 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12635 | 0.12635 | 0.12635 | 0.0 | 1.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17935 | 0.17935 | 0.17935 | 0.0 | 1.78 Other | | 0.02094 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.281562593858, Press = -0.890744661297456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17633.602 -17633.602 -17714.67 -17714.67 313.74045 313.74045 31778.761 31778.761 542.04241 542.04241 42000 -17637.154 -17637.154 -17717.491 -17717.491 310.91592 310.91592 31759.727 31759.727 1820.9869 1820.9869 Loop time of 11.3837 on 1 procs for 1000 steps with 2000 atoms Performance: 7.590 ns/day, 3.162 hours/ns, 87.845 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.099 | 11.099 | 11.099 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044917 | 0.044917 | 0.044917 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20908 | 0.20908 | 0.20908 | 0.0 | 1.84 Other | | 0.03106 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.318368852628, Press = 0.831036824280008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17637.154 -17637.154 -17717.491 -17717.491 310.91592 310.91592 31759.727 31759.727 1820.9869 1820.9869 43000 -17632.339 -17632.339 -17716.142 -17716.142 324.32515 324.32515 31812.193 31812.193 -2737.4348 -2737.4348 Loop time of 12.2737 on 1 procs for 1000 steps with 2000 atoms Performance: 7.039 ns/day, 3.409 hours/ns, 81.475 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.988 | 11.988 | 11.988 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064756 | 0.064756 | 0.064756 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18955 | 0.18955 | 0.18955 | 0.0 | 1.54 Other | | 0.03121 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.372396798383, Press = 1.71518050600298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17632.339 -17632.339 -17716.142 -17716.142 324.32515 324.32515 31812.193 31812.193 -2737.4348 -2737.4348 44000 -17638.292 -17638.292 -17719.22 -17719.22 313.19599 313.19599 31802.969 31802.969 -2082.8753 -2082.8753 Loop time of 11.3598 on 1 procs for 1000 steps with 2000 atoms Performance: 7.606 ns/day, 3.156 hours/ns, 88.029 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.035 | 11.035 | 11.035 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 1.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 1.31 Other | | 0.05111 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.369891960607, Press = 0.796522006353453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17638.292 -17638.292 -17719.22 -17719.22 313.19599 313.19599 31802.969 31802.969 -2082.8753 -2082.8753 45000 -17636.332 -17636.332 -17717.531 -17717.531 314.24658 314.24658 31792.808 31792.808 -1118.1215 -1118.1215 Loop time of 12.1629 on 1 procs for 1000 steps with 2000 atoms Performance: 7.104 ns/day, 3.379 hours/ns, 82.217 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.827 | 11.827 | 11.827 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075306 | 0.075306 | 0.075306 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22919 | 0.22919 | 0.22919 | 0.0 | 1.88 Other | | 0.03112 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.412209212606, Press = -1.03946023984138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17636.332 -17636.332 -17717.531 -17717.531 314.24658 314.24658 31792.808 31792.808 -1118.1215 -1118.1215 46000 -17637.192 -17637.192 -17718.292 -17718.292 313.86582 313.86582 31788.259 31788.259 -885.83951 -885.83951 Loop time of 11.4892 on 1 procs for 1000 steps with 2000 atoms Performance: 7.520 ns/day, 3.191 hours/ns, 87.038 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.113 | 11.113 | 11.113 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084829 | 0.084829 | 0.084829 | 0.0 | 0.74 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.28022 | 0.28022 | 0.28022 | 0.0 | 2.44 Other | | 0.01129 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.450563461171, Press = 1.20080917039855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17637.192 -17637.192 -17718.292 -17718.292 313.86582 313.86582 31788.259 31788.259 -885.83951 -885.83951 47000 -17632.361 -17632.361 -17714.805 -17714.805 319.069 319.069 31761.703 31761.703 2164.7738 2164.7738 Loop time of 11.8326 on 1 procs for 1000 steps with 2000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.512 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.366 | 11.366 | 11.366 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064952 | 0.064952 | 0.064952 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37003 | 0.37003 | 0.37003 | 0.0 | 3.13 Other | | 0.03123 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.506294046264, Press = 0.419681285003295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17632.361 -17632.361 -17714.805 -17714.805 319.069 319.069 31761.703 31761.703 2164.7738 2164.7738 48000 -17634.949 -17634.949 -17717.457 -17717.457 319.31485 319.31485 31772.284 31772.284 910.85453 910.85453 Loop time of 11.372 on 1 procs for 1000 steps with 2000 atoms Performance: 7.598 ns/day, 3.159 hours/ns, 87.935 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044687 | 0.044687 | 0.044687 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27005 | 0.27005 | 0.27005 | 0.0 | 2.37 Other | | 0.01112 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508811943592, Press = 1.75706520628457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17634.949 -17634.949 -17717.457 -17717.457 319.31485 319.31485 31772.284 31772.284 910.85453 910.85453 49000 -17637.018 -17637.018 -17718.947 -17718.947 317.07507 317.07507 31821.296 31821.296 -4051.1926 -4051.1926 Loop time of 11.4106 on 1 procs for 1000 steps with 2000 atoms Performance: 7.572 ns/day, 3.170 hours/ns, 87.638 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.105 | 11.105 | 11.105 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044792 | 0.044792 | 0.044792 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20954 | 0.20954 | 0.20954 | 0.0 | 1.84 Other | | 0.05113 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223966 ave 223966 max 223966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223966 Ave neighs/atom = 111.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.517541533848, Press = -0.0498898604756132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17637.018 -17637.018 -17718.947 -17718.947 317.07507 317.07507 31821.296 31821.296 -4051.1926 -4051.1926 50000 -17637.943 -17637.943 -17716.897 -17716.897 305.55914 305.55914 31757.664 31757.664 2796.2134 2796.2134 Loop time of 11.4653 on 1 procs for 1000 steps with 2000 atoms Performance: 7.536 ns/day, 3.185 hours/ns, 87.220 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.11 | 11.11 | 11.11 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095186 | 0.095186 | 0.095186 | 0.0 | 0.83 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21934 | 0.21934 | 0.21934 | 0.0 | 1.91 Other | | 0.04113 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.434013715999, Press = 0.192608108493989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17637.943 -17637.943 -17716.897 -17716.897 305.55914 305.55914 31757.664 31757.664 2796.2134 2796.2134 51000 -17635.544 -17635.544 -17717.588 -17717.588 317.51659 317.51659 31793.611 31793.611 -1554.9963 -1554.9963 Loop time of 11.2095 on 1 procs for 1000 steps with 2000 atoms Performance: 7.708 ns/day, 3.114 hours/ns, 89.210 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.71 | 10.71 | 10.71 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065073 | 0.065073 | 0.065073 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36335 | 0.36335 | 0.36335 | 0.0 | 3.24 Other | | 0.07117 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420710046985, Press = 1.47036261984814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17635.544 -17635.544 -17717.588 -17717.588 317.51659 317.51659 31793.611 31793.611 -1554.9963 -1554.9963 52000 -17634.024 -17634.024 -17714.952 -17714.952 313.20095 313.20095 31803.517 31803.517 -1698.3601 -1698.3601 Loop time of 10.9114 on 1 procs for 1000 steps with 2000 atoms Performance: 7.918 ns/day, 3.031 hours/ns, 91.647 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.569 | 10.569 | 10.569 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062108 | 0.062108 | 0.062108 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26908 | 0.26908 | 0.26908 | 0.0 | 2.47 Other | | 0.01098 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.439875378203, Press = -0.906137466378943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17634.024 -17634.024 -17714.952 -17714.952 313.20095 313.20095 31803.517 31803.517 -1698.3601 -1698.3601 53000 -17639.099 -17639.099 -17717.525 -17717.525 303.51856 303.51856 31784.105 31784.105 -497.66216 -497.66216 Loop time of 10.2352 on 1 procs for 1000 steps with 2000 atoms Performance: 8.441 ns/day, 2.843 hours/ns, 97.702 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9707 | 9.9707 | 9.9707 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084414 | 0.084414 | 0.084414 | 0.0 | 0.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 1.65 Other | | 0.01091 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.464185172777, Press = -0.687950623035905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17639.099 -17639.099 -17717.525 -17717.525 303.51856 303.51856 31784.105 31784.105 -497.66216 -497.66216 54000 -17637.729 -17637.729 -17718.072 -17718.072 310.93707 310.93707 31751.456 31751.456 2823.1143 2823.1143 Loop time of 10.1873 on 1 procs for 1000 steps with 2000 atoms Performance: 8.481 ns/day, 2.830 hours/ns, 98.162 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8581 | 9.8581 | 9.8581 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 1.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20919 | 0.20919 | 0.20919 | 0.0 | 2.05 Other | | 0.011 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414447340201, Press = 0.294990237404425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17637.729 -17637.729 -17718.072 -17718.072 310.93707 310.93707 31751.456 31751.456 2823.1143 2823.1143 55000 -17635.971 -17635.971 -17717.74 -17717.74 316.45602 316.45602 31768.807 31768.807 914.55339 914.55339 Loop time of 9.85245 on 1 procs for 1000 steps with 2000 atoms Performance: 8.769 ns/day, 2.737 hours/ns, 101.498 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5878 | 9.5878 | 9.5878 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064422 | 0.064422 | 0.064422 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16926 | 0.16926 | 0.16926 | 0.0 | 1.72 Other | | 0.03093 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.405877211976, Press = 0.71585322857026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17635.971 -17635.971 -17717.74 -17717.74 316.45602 316.45602 31768.807 31768.807 914.55339 914.55339 56000 -17635.233 -17635.233 -17716.635 -17716.635 315.03589 315.03589 31771.982 31771.982 881.82696 881.82696 Loop time of 11.0087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.837 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044514 | 0.044514 | 0.044514 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31025 | 0.31025 | 0.31025 | 0.0 | 2.82 Other | | 0.01109 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.351905042484, Press = 0.734135846901852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17635.233 -17635.233 -17716.635 -17716.635 315.03589 315.03589 31771.982 31771.982 881.82696 881.82696 57000 -17637.468 -17637.468 -17718.093 -17718.093 312.02396 312.02396 31781.422 31781.422 -18.775801 -18.775801 Loop time of 10.5749 on 1 procs for 1000 steps with 2000 atoms Performance: 8.170 ns/day, 2.937 hours/ns, 94.563 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11464 | 0.11464 | 0.11464 | 0.0 | 1.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20012 | 0.20012 | 0.20012 | 0.0 | 1.89 Other | | 0.01102 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.363300357171, Press = 1.11809809130044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17637.468 -17637.468 -17718.093 -17718.093 312.02396 312.02396 31781.422 31781.422 -18.775801 -18.775801 58000 -17632.862 -17632.862 -17715.211 -17715.211 318.69856 318.69856 31808.267 31808.267 -2014.2105 -2014.2105 Loop time of 10.9761 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.107 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.736 | 10.736 | 10.736 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059704 | 0.059704 | 0.059704 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1692 | 0.1692 | 0.1692 | 0.0 | 1.54 Other | | 0.011 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.4058667241, Press = 0.839195210669779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17632.862 -17632.862 -17715.211 -17715.211 318.69856 318.69856 31808.267 31808.267 -2014.2105 -2014.2105 59000 -17636.678 -17636.678 -17719.068 -17719.068 318.8568 318.8568 31784.994 31784.994 -26.551544 -26.551544 Loop time of 10.7427 on 1 procs for 1000 steps with 2000 atoms Performance: 8.043 ns/day, 2.984 hours/ns, 93.086 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064602 | 0.064602 | 0.064602 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22943 | 0.22943 | 0.22943 | 0.0 | 2.14 Other | | 0.03103 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.43992865346, Press = -0.0569496077001736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17636.678 -17636.678 -17719.068 -17719.068 318.8568 318.8568 31784.994 31784.994 -26.551544 -26.551544 60000 -17635.257 -17635.257 -17716.825 -17716.825 315.67537 315.67537 31768.391 31768.391 1424.0702 1424.0702 Loop time of 10.5255 on 1 procs for 1000 steps with 2000 atoms Performance: 8.209 ns/day, 2.924 hours/ns, 95.007 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064195 | 0.064195 | 0.064195 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16964 | 0.16964 | 0.16964 | 0.0 | 1.61 Other | | 0.03086 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.418605377895, Press = 0.144751478079294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17635.257 -17635.257 -17716.825 -17716.825 315.67537 315.67537 31768.391 31768.391 1424.0702 1424.0702 61000 -17641.092 -17641.092 -17720.92 -17720.92 308.94286 308.94286 31774.601 31774.601 -241.7702 -241.7702 Loop time of 9.39235 on 1 procs for 1000 steps with 2000 atoms Performance: 9.199 ns/day, 2.609 hours/ns, 106.470 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1037 | 9.1037 | 9.1037 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088027 | 0.088027 | 0.088027 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18969 | 0.18969 | 0.18969 | 0.0 | 2.02 Other | | 0.01093 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.395046229621, Press = 1.08977406934261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17641.092 -17641.092 -17720.92 -17720.92 308.94286 308.94286 31774.601 31774.601 -241.7702 -241.7702 62000 -17634.458 -17634.458 -17716.599 -17716.599 317.89481 317.89481 31760.51 31760.51 1928.3142 1928.3142 Loop time of 10.7223 on 1 procs for 1000 steps with 2000 atoms Performance: 8.058 ns/day, 2.978 hours/ns, 93.263 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.436 | 10.436 | 10.436 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044534 | 0.044534 | 0.044534 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23077 | 0.23077 | 0.23077 | 0.0 | 2.15 Other | | 0.01103 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.359034266469, Press = 0.57853921755179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17634.458 -17634.458 -17716.599 -17716.599 317.89481 317.89481 31760.51 31760.51 1928.3142 1928.3142 63000 -17634.353 -17634.353 -17715.622 -17715.622 314.51958 314.51958 31764.582 31764.582 1193.3376 1193.3376 Loop time of 11.0788 on 1 procs for 1000 steps with 2000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.262 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12475 | 0.12475 | 0.12475 | 0.0 | 1.13 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24954 | 0.24954 | 0.24954 | 0.0 | 2.25 Other | | 0.01124 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.342928720115, Press = 1.61793291732136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17634.353 -17634.353 -17715.622 -17715.622 314.51958 314.51958 31764.582 31764.582 1193.3376 1193.3376 64000 -17636.984 -17636.984 -17716.548 -17716.548 307.92286 307.92286 31801.652 31801.652 -2312.1275 -2312.1275 Loop time of 10.5993 on 1 procs for 1000 steps with 2000 atoms Performance: 8.152 ns/day, 2.944 hours/ns, 94.346 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.334 | 10.334 | 10.334 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044613 | 0.044613 | 0.044613 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18986 | 0.18986 | 0.18986 | 0.0 | 1.79 Other | | 0.03109 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.374794397732, Press = -0.0548733179564241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17636.984 -17636.984 -17716.548 -17716.548 307.92286 307.92286 31801.652 31801.652 -2312.1275 -2312.1275 65000 -17637.521 -17637.521 -17717.046 -17717.046 307.77235 307.77235 31792.533 31792.533 -1117.7883 -1117.7883 Loop time of 11.0168 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.770 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.771 | 10.771 | 10.771 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044459 | 0.044459 | 0.044459 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19015 | 0.19015 | 0.19015 | 0.0 | 1.73 Other | | 0.01119 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.394634568259, Press = 0.246757813076429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17637.521 -17637.521 -17717.046 -17717.046 307.77235 307.77235 31792.533 31792.533 -1117.7883 -1117.7883 66000 -17635.709 -17635.709 -17718.133 -17718.133 318.98693 318.98693 31774.639 31774.639 598.65498 598.65498 Loop time of 10.1969 on 1 procs for 1000 steps with 2000 atoms Performance: 8.473 ns/day, 2.832 hours/ns, 98.069 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.073 | 10.073 | 10.073 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024334 | 0.024334 | 0.024334 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089084 | 0.089084 | 0.089084 | 0.0 | 0.87 Other | | 0.01077 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.406461894029, Press = 0.296832319255934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17635.709 -17635.709 -17718.133 -17718.133 318.98693 318.98693 31774.639 31774.639 598.65498 598.65498 67000 -17637.689 -17637.689 -17717.222 -17717.222 307.80307 307.80307 31743.181 31743.181 3534.03 3534.03 Loop time of 10.0211 on 1 procs for 1000 steps with 2000 atoms Performance: 8.622 ns/day, 2.784 hours/ns, 99.790 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7766 | 9.7766 | 9.7766 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064607 | 0.064607 | 0.064607 | 0.0 | 0.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 1.48 Other | | 0.03111 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.370494113599, Press = 1.02124338158559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17637.689 -17637.689 -17717.222 -17717.222 307.80307 307.80307 31743.181 31743.181 3534.03 3534.03 68000 -17634.689 -17634.689 -17716.703 -17716.703 317.40133 317.40133 31762.762 31762.762 1329.5102 1329.5102 Loop time of 10.7715 on 1 procs for 1000 steps with 2000 atoms Performance: 8.021 ns/day, 2.992 hours/ns, 92.838 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045073 | 0.045073 | 0.045073 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20966 | 0.20966 | 0.20966 | 0.0 | 1.95 Other | | 0.01106 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360039915737, Press = 0.372682653196677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17634.689 -17634.689 -17716.703 -17716.703 317.40133 317.40133 31762.762 31762.762 1329.5102 1329.5102 69000 -17636.252 -17636.252 -17716.832 -17716.832 311.85364 311.85364 31784.755 31784.755 11.044347 11.044347 Loop time of 9.50729 on 1 procs for 1000 steps with 2000 atoms Performance: 9.088 ns/day, 2.641 hours/ns, 105.182 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2806 | 9.2806 | 9.2806 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044592 | 0.044592 | 0.044592 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17106 | 0.17106 | 0.17106 | 0.0 | 1.80 Other | | 0.01103 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.362853160829, Press = -0.129328920506008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17636.252 -17636.252 -17716.832 -17716.832 311.85364 311.85364 31784.755 31784.755 11.044347 11.044347 70000 -17630.815 -17630.815 -17711.88 -17711.88 313.73129 313.73129 31781.099 31781.099 665.57697 665.57697 Loop time of 9.61119 on 1 procs for 1000 steps with 2000 atoms Performance: 8.990 ns/day, 2.670 hours/ns, 104.045 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4261 | 9.4261 | 9.4261 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 1.56 Other | | 0.01096 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.391731450669, Press = 0.532187603189813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17630.815 -17630.815 -17711.88 -17711.88 313.73129 313.73129 31781.099 31781.099 665.57697 665.57697 71000 -17636.234 -17636.234 -17717.095 -17717.095 312.94301 312.94301 31751.934 31751.934 2897.839 2897.839 Loop time of 10.605 on 1 procs for 1000 steps with 2000 atoms Performance: 8.147 ns/day, 2.946 hours/ns, 94.296 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18425 | 0.18425 | 0.18425 | 0.0 | 1.74 Other | | 0.0497 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223960 ave 223960 max 223960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223960 Ave neighs/atom = 111.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420269796366, Press = 0.19610457278745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17636.234 -17636.234 -17717.095 -17717.095 312.94301 312.94301 31751.934 31751.934 2897.839 2897.839 72000 -17637.857 -17637.857 -17717.88 -17717.88 309.70002 309.70002 31759.85 31759.85 2219.5136 2219.5136 Loop time of 9.10468 on 1 procs for 1000 steps with 2000 atoms Performance: 9.490 ns/day, 2.529 hours/ns, 109.834 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8752 | 8.8752 | 8.8752 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044133 | 0.044133 | 0.044133 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17386 | 0.17386 | 0.17386 | 0.0 | 1.91 Other | | 0.01143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.401865042377, Press = 2.26931756248196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17637.857 -17637.857 -17717.88 -17717.88 309.70002 309.70002 31759.85 31759.85 2219.5136 2219.5136 73000 -17633.856 -17633.856 -17715.581 -17715.581 316.2825 316.2825 31800.166 31800.166 -1631.9518 -1631.9518 Loop time of 9.70351 on 1 procs for 1000 steps with 2000 atoms Performance: 8.904 ns/day, 2.695 hours/ns, 103.056 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4746 | 9.4746 | 9.4746 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 0.25 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.16999 | 0.16999 | 0.16999 | 0.0 | 1.75 Other | | 0.03429 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.379102218018, Press = 0.314585398892513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17633.856 -17633.856 -17715.581 -17715.581 316.2825 316.2825 31800.166 31800.166 -1631.9518 -1631.9518 74000 -17640.551 -17640.551 -17720.157 -17720.157 308.08483 308.08483 31748.331 31748.331 3426.1867 3426.1867 Loop time of 10.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 8.496 ns/day, 2.825 hours/ns, 98.333 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8538 | 9.8538 | 9.8538 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 1.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.20019 | 0.20019 | 0.20019 | 0.0 | 1.97 Other | | 0.01099 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.364350109065, Press = 0.573207160263233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17640.551 -17640.551 -17720.157 -17720.157 308.08483 308.08483 31748.331 31748.331 3426.1867 3426.1867 75000 -17635.94 -17635.94 -17716.603 -17716.603 312.17376 312.17376 31756.684 31756.684 2352.6733 2352.6733 Loop time of 10.3924 on 1 procs for 1000 steps with 2000 atoms Performance: 8.314 ns/day, 2.887 hours/ns, 96.224 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.169 | 10.169 | 10.169 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024272 | 0.024272 | 0.024272 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16828 | 0.16828 | 0.16828 | 0.0 | 1.62 Other | | 0.03087 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.321185919789, Press = 0.531972506054188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17635.94 -17635.94 -17716.603 -17716.603 312.17376 312.17376 31756.684 31756.684 2352.6733 2352.6733 76000 -17629.996 -17629.996 -17714.651 -17714.651 327.62262 327.62262 31749.212 31749.212 3242.2687 3242.2687 Loop time of 9.34351 on 1 procs for 1000 steps with 2000 atoms Performance: 9.247 ns/day, 2.595 hours/ns, 107.026 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1364 | 9.1364 | 9.1364 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13056 | 0.13056 | 0.13056 | 0.0 | 1.40 Other | | 0.05157 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338670373621, Press = 0.880395312143469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17629.996 -17629.996 -17714.651 -17714.651 327.62262 327.62262 31749.212 31749.212 3242.2687 3242.2687 77000 -17637.214 -17637.214 -17715.448 -17715.448 302.77167 302.77167 31835.93 31835.93 -5040.069 -5040.069 Loop time of 9.1495 on 1 procs for 1000 steps with 2000 atoms Performance: 9.443 ns/day, 2.542 hours/ns, 109.296 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8639 | 8.8639 | 8.8639 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064341 | 0.064341 | 0.064341 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21021 | 0.21021 | 0.21021 | 0.0 | 2.30 Other | | 0.01103 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.369641386497, Press = 0.729983905091525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17637.214 -17637.214 -17715.448 -17715.448 302.77167 302.77167 31835.93 31835.93 -5040.069 -5040.069 78000 -17633.567 -17633.567 -17714.838 -17714.838 314.52783 314.52783 31799.619 31799.619 -1683.5625 -1683.5625 Loop time of 9.21859 on 1 procs for 1000 steps with 2000 atoms Performance: 9.372 ns/day, 2.561 hours/ns, 108.476 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0524 | 9.0524 | 9.0524 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1303 | 0.1303 | 0.1303 | 0.0 | 1.41 Other | | 0.0112 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.39256437682, Press = -0.0297896624294824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17633.567 -17633.567 -17714.838 -17714.838 314.52783 314.52783 31799.619 31799.619 -1683.5625 -1683.5625 79000 -17635.767 -17635.767 -17715.809 -17715.809 309.76892 309.76892 31789.066 31789.066 -394.10627 -394.10627 Loop time of 9.12787 on 1 procs for 1000 steps with 2000 atoms Performance: 9.466 ns/day, 2.536 hours/ns, 109.555 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9222 | 8.9222 | 8.9222 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024364 | 0.024364 | 0.024364 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 1.87 Other | | 0.01073 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455008677686, Press = 0.0446233016499196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17635.767 -17635.767 -17715.809 -17715.809 309.76892 309.76892 31789.066 31789.066 -394.10627 -394.10627 80000 -17636.215 -17636.215 -17716.266 -17716.266 309.80568 309.80568 31776.889 31776.889 1010.2771 1010.2771 Loop time of 8.13662 on 1 procs for 1000 steps with 2000 atoms Performance: 10.619 ns/day, 2.260 hours/ns, 122.901 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9118 | 7.9118 | 7.9118 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043985 | 0.043985 | 0.043985 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16993 | 0.16993 | 0.16993 | 0.0 | 2.09 Other | | 0.01089 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.449386649396, Press = 0.629934229980524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17636.215 -17636.215 -17716.266 -17716.266 309.80568 309.80568 31776.889 31776.889 1010.2771 1010.2771 81000 -17635.044 -17635.044 -17716.724 -17716.724 316.10864 316.10864 31798.696 31798.696 -1681.7662 -1681.7662 Loop time of 8.8335 on 1 procs for 1000 steps with 2000 atoms Performance: 9.781 ns/day, 2.454 hours/ns, 113.205 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5878 | 8.5878 | 8.5878 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02427 | 0.02427 | 0.02427 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21051 | 0.21051 | 0.21051 | 0.0 | 2.38 Other | | 0.01095 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.485009188366, Press = -0.029996013388975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17635.044 -17635.044 -17716.724 -17716.724 316.10864 316.10864 31798.696 31798.696 -1681.7662 -1681.7662 82000 -17639.675 -17639.675 -17717.705 -17717.705 301.9841 301.9841 31768.924 31768.924 852.55302 852.55302 Loop time of 7.52678 on 1 procs for 1000 steps with 2000 atoms Performance: 11.479 ns/day, 2.091 hours/ns, 132.859 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2422 | 7.2422 | 7.2422 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064046 | 0.064046 | 0.064046 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20966 | 0.20966 | 0.20966 | 0.0 | 2.79 Other | | 0.01081 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.459421434777, Press = -0.104791924950705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17639.675 -17639.675 -17717.705 -17717.705 301.9841 301.9841 31768.924 31768.924 852.55302 852.55302 83000 -17636.835 -17636.835 -17718.718 -17718.718 316.89438 316.89438 31764.763 31764.763 1221.2088 1221.2088 Loop time of 8.02831 on 1 procs for 1000 steps with 2000 atoms Performance: 10.762 ns/day, 2.230 hours/ns, 124.559 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7619 | 7.7619 | 7.7619 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19166 | 0.19166 | 0.19166 | 0.0 | 2.39 Other | | 0.03078 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.431552153596, Press = 0.377163414203986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17636.835 -17636.835 -17718.718 -17718.718 316.89438 316.89438 31764.763 31764.763 1221.2088 1221.2088 84000 -17639.67 -17639.67 -17718.96 -17718.96 306.85881 306.85881 31740.98 31740.98 3720.9599 3720.9599 Loop time of 7.71 on 1 procs for 1000 steps with 2000 atoms Performance: 11.206 ns/day, 2.142 hours/ns, 129.702 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4448 | 7.4448 | 7.4448 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044023 | 0.044023 | 0.044023 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21046 | 0.21046 | 0.21046 | 0.0 | 2.73 Other | | 0.0107 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43097152603, Press = 1.44969986300825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17639.67 -17639.67 -17718.96 -17718.96 306.85881 306.85881 31740.98 31740.98 3720.9599 3720.9599 85000 -17635.254 -17635.254 -17718.343 -17718.343 321.56556 321.56556 31801.631 31801.631 -1527.1685 -1527.1685 Loop time of 6.01728 on 1 procs for 1000 steps with 2000 atoms Performance: 14.359 ns/day, 1.671 hours/ns, 166.188 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8309 | 5.8309 | 5.8309 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023958 | 0.023958 | 0.023958 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11169 | 0.11169 | 0.11169 | 0.0 | 1.86 Other | | 0.05071 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.404964598268, Press = 1.34779462221261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17635.254 -17635.254 -17718.343 -17718.343 321.56556 321.56556 31801.631 31801.631 -1527.1685 -1527.1685 86000 -17639.483 -17639.483 -17717.968 -17717.968 303.74828 303.74828 31783.667 31783.667 -170.08769 -170.08769 Loop time of 7.0239 on 1 procs for 1000 steps with 2000 atoms Performance: 12.301 ns/day, 1.951 hours/ns, 142.371 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8285 | 6.8285 | 6.8285 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14081 | 0.14081 | 0.14081 | 0.0 | 2.00 Other | | 0.03089 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376329138432, Press = 0.0339993381502771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17639.483 -17639.483 -17717.968 -17717.968 303.74828 303.74828 31783.667 31783.667 -170.08769 -170.08769 87000 -17637.026 -17637.026 -17717.809 -17717.809 312.63919 312.63919 31789.605 31789.605 -538.0316 -538.0316 Loop time of 7.13328 on 1 procs for 1000 steps with 2000 atoms Performance: 12.112 ns/day, 1.981 hours/ns, 140.188 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9894 | 6.9894 | 6.9894 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023762 | 0.023762 | 0.023762 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10932 | 0.10932 | 0.10932 | 0.0 | 1.53 Other | | 0.01079 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.383720681658, Press = 0.59983274258597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17637.026 -17637.026 -17717.809 -17717.809 312.63919 312.63919 31789.605 31789.605 -538.0316 -538.0316 88000 -17635.759 -17635.759 -17719.457 -17719.457 323.91946 323.91946 31811.598 31811.598 -2850.7867 -2850.7867 Loop time of 7.05646 on 1 procs for 1000 steps with 2000 atoms Performance: 12.244 ns/day, 1.960 hours/ns, 141.714 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9308 | 6.9308 | 6.9308 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.090948 | 0.090948 | 0.090948 | 0.0 | 1.29 Other | | 0.01096 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.390536996547, Press = 0.425395790849005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17635.759 -17635.759 -17719.457 -17719.457 323.91946 323.91946 31811.598 31811.598 -2850.7867 -2850.7867 89000 -17636.047 -17636.047 -17715.418 -17715.418 307.17474 307.17474 31784.78 31784.78 -482.91239 -482.91239 Loop time of 7.67277 on 1 procs for 1000 steps with 2000 atoms Performance: 11.261 ns/day, 2.131 hours/ns, 130.331 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4675 | 7.4675 | 7.4675 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083533 | 0.083533 | 0.083533 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11097 | 0.11097 | 0.11097 | 0.0 | 1.45 Other | | 0.01077 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.418530445299, Press = 0.603430736621491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17636.047 -17636.047 -17715.418 -17715.418 307.17474 307.17474 31784.78 31784.78 -482.91239 -482.91239 90000 -17635.319 -17635.319 -17716.692 -17716.692 314.92064 314.92064 31806.196 31806.196 -2706.223 -2706.223 Loop time of 7.43898 on 1 procs for 1000 steps with 2000 atoms Performance: 11.614 ns/day, 2.066 hours/ns, 134.427 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2183 | 7.2183 | 7.2183 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078571 | 0.078571 | 0.078571 | 0.0 | 1.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13115 | 0.13115 | 0.13115 | 0.0 | 1.76 Other | | 0.01093 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414673888903, Press = 0.57001052659333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17635.319 -17635.319 -17716.692 -17716.692 314.92064 314.92064 31806.196 31806.196 -2706.223 -2706.223 91000 -17634.396 -17634.396 -17715.055 -17715.055 312.15957 312.15957 31742.228 31742.228 4312.0443 4312.0443 Loop time of 7.77758 on 1 procs for 1000 steps with 2000 atoms Performance: 11.109 ns/day, 2.160 hours/ns, 128.575 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5125 | 7.5125 | 7.5125 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043688 | 0.043688 | 0.043688 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19059 | 0.19059 | 0.19059 | 0.0 | 2.45 Other | | 0.0308 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.425593282875, Press = 0.0301324635299393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17634.396 -17634.396 -17715.055 -17715.055 312.15957 312.15957 31742.228 31742.228 4312.0443 4312.0443 92000 -17636.288 -17636.288 -17716.829 -17716.829 311.70205 311.70205 31797.868 31797.868 -1577.5733 -1577.5733 Loop time of 8.4931 on 1 procs for 1000 steps with 2000 atoms Performance: 10.173 ns/day, 2.359 hours/ns, 117.743 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2477 | 8.2477 | 8.2477 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083791 | 0.083791 | 0.083791 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 1.77 Other | | 0.01091 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.4351130876, Press = 0.929149771442352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17636.288 -17636.288 -17716.829 -17716.829 311.70205 311.70205 31797.868 31797.868 -1577.5733 -1577.5733 93000 -17634.348 -17634.348 -17717.273 -17717.273 320.92895 320.92895 31775.105 31775.105 394.68652 394.68652 Loop time of 7.54792 on 1 procs for 1000 steps with 2000 atoms Performance: 11.447 ns/day, 2.097 hours/ns, 132.487 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2808 | 7.2808 | 7.2808 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043996 | 0.043996 | 0.043996 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21224 | 0.21224 | 0.21224 | 0.0 | 2.81 Other | | 0.01085 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.471449085804, Press = 0.166601540045992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17634.348 -17634.348 -17717.273 -17717.273 320.92895 320.92895 31775.105 31775.105 394.68652 394.68652 94000 -17635.054 -17635.054 -17716.232 -17716.232 314.16719 314.16719 31803.685 31803.685 -1880.9718 -1880.9718 Loop time of 7.84225 on 1 procs for 1000 steps with 2000 atoms Performance: 11.017 ns/day, 2.178 hours/ns, 127.514 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6256 | 7.6256 | 7.6256 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07402 | 0.07402 | 0.07402 | 0.0 | 0.94 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13181 | 0.13181 | 0.13181 | 0.0 | 1.68 Other | | 0.0108 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.44916561974, Press = 0.671716071272066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17635.054 -17635.054 -17716.232 -17716.232 314.16719 314.16719 31803.685 31803.685 -1880.9718 -1880.9718 95000 -17639.929 -17639.929 -17719.009 -17719.009 306.0504 306.0504 31797.027 31797.027 -1879.9041 -1879.9041 Loop time of 7.80315 on 1 procs for 1000 steps with 2000 atoms Performance: 11.072 ns/day, 2.168 hours/ns, 128.153 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5214 | 7.5214 | 7.5214 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023542 | 0.023542 | 0.023542 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24748 | 0.24748 | 0.24748 | 0.0 | 3.17 Other | | 0.01071 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.428903986129, Press = 0.20911411866052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17639.929 -17639.929 -17719.009 -17719.009 306.0504 306.0504 31797.027 31797.027 -1879.9041 -1879.9041 96000 -17634.743 -17634.743 -17716.006 -17716.006 314.4958 314.4958 31746.718 31746.718 3128.2084 3128.2084 Loop time of 7.92806 on 1 procs for 1000 steps with 2000 atoms Performance: 10.898 ns/day, 2.202 hours/ns, 126.134 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7417 | 7.7417 | 7.7417 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044032 | 0.044032 | 0.044032 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13149 | 0.13149 | 0.13149 | 0.0 | 1.66 Other | | 0.01079 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407370720594, Press = 0.107551434784383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17634.743 -17634.743 -17716.006 -17716.006 314.4958 314.4958 31746.718 31746.718 3128.2084 3128.2084 97000 -17636.905 -17636.905 -17717.813 -17717.813 313.12227 313.12227 31763.214 31763.214 1651.0899 1651.0899 Loop time of 7.81908 on 1 procs for 1000 steps with 2000 atoms Performance: 11.050 ns/day, 2.172 hours/ns, 127.892 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5527 | 7.5527 | 7.5527 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064311 | 0.064311 | 0.064311 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19114 | 0.19114 | 0.19114 | 0.0 | 2.44 Other | | 0.01089 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.396133269735, Press = 0.494977569144297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17636.905 -17636.905 -17717.813 -17717.813 313.12227 313.12227 31763.214 31763.214 1651.0899 1651.0899 98000 -17634.153 -17634.153 -17716.024 -17716.024 316.8479 316.8479 31789.622 31789.622 -422.46831 -422.46831 Loop time of 5.90166 on 1 procs for 1000 steps with 2000 atoms Performance: 14.640 ns/day, 1.639 hours/ns, 169.444 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.716 | 5.716 | 5.716 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043695 | 0.043695 | 0.043695 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13136 | 0.13136 | 0.13136 | 0.0 | 2.23 Other | | 0.01063 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.397640578835, Press = 0.681662454374223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17634.153 -17634.153 -17716.024 -17716.024 316.8479 316.8479 31789.622 31789.622 -422.46831 -422.46831 99000 -17637.315 -17637.315 -17718.544 -17718.544 314.36512 314.36512 31807.411 31807.411 -2462.561 -2462.561 Loop time of 6.32299 on 1 procs for 1000 steps with 2000 atoms Performance: 13.664 ns/day, 1.756 hours/ns, 158.153 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1968 | 6.1968 | 6.1968 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023624 | 0.023624 | 0.023624 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091751 | 0.091751 | 0.091751 | 0.0 | 1.45 Other | | 0.0108 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.410626636527, Press = 0.183406771999874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17637.315 -17637.315 -17718.544 -17718.544 314.36512 314.36512 31807.411 31807.411 -2462.561 -2462.561 100000 -17633.761 -17633.761 -17716.283 -17716.283 319.36571 319.36571 31798.784 31798.784 -900.37176 -900.37176 Loop time of 8.27193 on 1 procs for 1000 steps with 2000 atoms Performance: 10.445 ns/day, 2.298 hours/ns, 120.891 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0264 | 8.0264 | 8.0264 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043824 | 0.043824 | 0.043824 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17074 | 0.17074 | 0.17074 | 0.0 | 2.06 Other | | 0.03091 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426143462152, Press = 0.322805861257078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17633.761 -17633.761 -17716.283 -17716.283 319.36571 319.36571 31798.784 31798.784 -900.37176 -900.37176 101000 -17636.494 -17636.494 -17715.774 -17715.774 306.82007 306.82007 31776.712 31776.712 971.87374 971.87374 Loop time of 8.49096 on 1 procs for 1000 steps with 2000 atoms Performance: 10.176 ns/day, 2.359 hours/ns, 117.772 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3048 | 8.3048 | 8.3048 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024443 | 0.024443 | 0.024443 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 1.78 Other | | 0.01083 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.421316073054, Press = 0.0115346784461222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17636.494 -17636.494 -17715.774 -17715.774 306.82007 306.82007 31776.712 31776.712 971.87374 971.87374 102000 -17635.772 -17635.772 -17717.695 -17717.695 317.05312 317.05312 31742.354 31742.354 4045.4902 4045.4902 Loop time of 7.70731 on 1 procs for 1000 steps with 2000 atoms Performance: 11.210 ns/day, 2.141 hours/ns, 129.747 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.493 | 7.493 | 7.493 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032838 | 0.032838 | 0.032838 | 0.0 | 0.43 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 2.21 Other | | 0.01086 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.4483578114, Press = 0.366064965549991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17635.772 -17635.772 -17717.695 -17717.695 317.05312 317.05312 31742.354 31742.354 4045.4902 4045.4902 103000 -17634.815 -17634.815 -17714.83 -17714.83 309.66542 309.66542 31793.291 31793.291 -1026.9693 -1026.9693 Loop time of 7.5859 on 1 procs for 1000 steps with 2000 atoms Performance: 11.390 ns/day, 2.107 hours/ns, 131.823 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.429 | 7.429 | 7.429 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.091846 | 0.091846 | 0.091846 | 0.0 | 1.21 Other | | 0.04118 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458157972706, Press = 0.502284090265487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17634.815 -17634.815 -17714.83 -17714.83 309.66542 309.66542 31793.291 31793.291 -1026.9693 -1026.9693 104000 -17637.613 -17637.613 -17716.711 -17716.711 306.11736 306.11736 31805.326 31805.326 -2598.535 -2598.535 Loop time of 6.99021 on 1 procs for 1000 steps with 2000 atoms Performance: 12.360 ns/day, 1.942 hours/ns, 143.057 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7645 | 6.7645 | 6.7645 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04417 | 0.04417 | 0.04417 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17061 | 0.17061 | 0.17061 | 0.0 | 2.44 Other | | 0.01094 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223962 ave 223962 max 223962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223962 Ave neighs/atom = 111.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.476653069086, Press = 0.491423984650553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17637.613 -17637.613 -17716.711 -17716.711 306.11736 306.11736 31805.326 31805.326 -2598.535 -2598.535 105000 -17634.693 -17634.693 -17716.701 -17716.701 317.38115 317.38115 31759.295 31759.295 2048.3626 2048.3626 Loop time of 7.78272 on 1 procs for 1000 steps with 2000 atoms Performance: 11.102 ns/day, 2.162 hours/ns, 128.490 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4762 | 7.4762 | 7.4762 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064569 | 0.064569 | 0.064569 | 0.0 | 0.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23065 | 0.23065 | 0.23065 | 0.0 | 2.96 Other | | 0.01128 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.469790933339, Press = 0.694314475870317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17634.693 -17634.693 -17716.701 -17716.701 317.38115 317.38115 31759.295 31759.295 2048.3626 2048.3626 106000 -17639.834 -17639.834 -17718.903 -17718.903 306.00224 306.00224 31783.568 31783.568 -357.83625 -357.83625 Loop time of 5.4601 on 1 procs for 1000 steps with 2000 atoms Performance: 15.824 ns/day, 1.517 hours/ns, 183.147 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.314 | 5.314 | 5.314 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1114 | 0.1114 | 0.1114 | 0.0 | 2.04 Other | | 0.0108 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.452293517771, Press = -0.236363049365324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17639.834 -17639.834 -17718.903 -17718.903 306.00224 306.00224 31783.568 31783.568 -357.83625 -357.83625 107000 -17633.886 -17633.886 -17715.752 -17715.752 316.83223 316.83223 31744.846 31744.846 3754.1418 3754.1418 Loop time of 8.6859 on 1 procs for 1000 steps with 2000 atoms Performance: 9.947 ns/day, 2.413 hours/ns, 115.129 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4384 | 8.4384 | 8.4384 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044431 | 0.044431 | 0.044431 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17228 | 0.17228 | 0.17228 | 0.0 | 1.98 Other | | 0.03072 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.435276534331, Press = 0.351912182584651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17633.886 -17633.886 -17715.752 -17715.752 316.83223 316.83223 31744.846 31744.846 3754.1418 3754.1418 108000 -17636.62 -17636.62 -17717.978 -17717.978 314.86496 314.86496 31783.791 31783.791 -589.66668 -589.66668 Loop time of 7.30784 on 1 procs for 1000 steps with 2000 atoms Performance: 11.823 ns/day, 2.030 hours/ns, 136.839 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0818 | 7.0818 | 7.0818 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06383 | 0.06383 | 0.06383 | 0.0 | 0.87 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 2.07 Other | | 0.01084 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223974 ave 223974 max 223974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223974 Ave neighs/atom = 111.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437270931881, Press = 0.582792064210308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17636.62 -17636.62 -17717.978 -17717.978 314.86496 314.86496 31783.791 31783.791 -589.66668 -589.66668 109000 -17636.332 -17636.332 -17718.193 -17718.193 316.80731 316.80731 31800.155 31800.155 -1988.6501 -1988.6501 Loop time of 6.7482 on 1 procs for 1000 steps with 2000 atoms Performance: 12.803 ns/day, 1.874 hours/ns, 148.188 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5883 | 6.5883 | 6.5883 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023428 | 0.023428 | 0.023428 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12567 | 0.12567 | 0.12567 | 0.0 | 1.86 Other | | 0.01077 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441695589735, Press = 0.864430188773474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17636.332 -17636.332 -17718.193 -17718.193 316.80731 316.80731 31800.155 31800.155 -1988.6501 -1988.6501 110000 -17635.267 -17635.267 -17716.137 -17716.137 312.97707 312.97707 31818.915 31818.915 -3605.7017 -3605.7017 Loop time of 8.38133 on 1 procs for 1000 steps with 2000 atoms Performance: 10.309 ns/day, 2.328 hours/ns, 119.313 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1766 | 8.1766 | 8.1766 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063817 | 0.063817 | 0.063817 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13018 | 0.13018 | 0.13018 | 0.0 | 1.55 Other | | 0.01067 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426182617511, Press = 0.232668919190218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17635.267 -17635.267 -17716.137 -17716.137 312.97707 312.97707 31818.915 31818.915 -3605.7017 -3605.7017 111000 -17636.037 -17636.037 -17718.679 -17718.679 319.83264 319.83264 31783.017 31783.017 -301.05909 -301.05909 Loop time of 8.12068 on 1 procs for 1000 steps with 2000 atoms Performance: 10.640 ns/day, 2.256 hours/ns, 123.142 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7747 | 7.7747 | 7.7747 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043884 | 0.043884 | 0.043884 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29125 | 0.29125 | 0.29125 | 0.0 | 3.59 Other | | 0.01086 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223968 ave 223968 max 223968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223968 Ave neighs/atom = 111.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.425728984578, Press = -0.193013315184459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17636.037 -17636.037 -17718.679 -17718.679 319.83264 319.83264 31783.017 31783.017 -301.05909 -301.05909 112000 -17637.578 -17637.578 -17718.497 -17718.497 313.16567 313.16567 31739.9 31739.9 3953.6262 3953.6262 Loop time of 6.42126 on 1 procs for 1000 steps with 2000 atoms Performance: 13.455 ns/day, 1.784 hours/ns, 155.733 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2954 | 6.2954 | 6.2954 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091718 | 0.091718 | 0.091718 | 0.0 | 1.43 Other | | 0.01066 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.401861922521, Press = 0.526330863054243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17637.578 -17637.578 -17718.497 -17718.497 313.16567 313.16567 31739.9 31739.9 3953.6262 3953.6262 113000 -17635.571 -17635.571 -17716.011 -17716.011 311.3105 311.3105 31775.25 31775.25 605.35073 605.35073 Loop time of 7.39648 on 1 procs for 1000 steps with 2000 atoms Performance: 11.681 ns/day, 2.055 hours/ns, 135.199 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1609 | 7.1609 | 7.1609 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023531 | 0.023531 | 0.023531 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18147 | 0.18147 | 0.18147 | 0.0 | 2.45 Other | | 0.03053 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392812676114, Press = 0.551112815766692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17635.571 -17635.571 -17716.011 -17716.011 311.3105 311.3105 31775.25 31775.25 605.35073 605.35073 114000 -17634.844 -17634.844 -17716.042 -17716.042 314.24496 314.24496 31782.318 31782.318 160.15247 160.15247 Loop time of 6.93913 on 1 procs for 1000 steps with 2000 atoms Performance: 12.451 ns/day, 1.928 hours/ns, 144.110 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7626 | 6.7626 | 6.7626 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043734 | 0.043734 | 0.043734 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 1.76 Other | | 0.01075 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.380736907732, Press = 0.360929995518717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17634.844 -17634.844 -17716.042 -17716.042 314.24496 314.24496 31782.318 31782.318 160.15247 160.15247 115000 -17640.318 -17640.318 -17719.646 -17719.646 307.00885 307.00885 31790.165 31790.165 -1569.0753 -1569.0753 Loop time of 6.71896 on 1 procs for 1000 steps with 2000 atoms Performance: 12.859 ns/day, 1.866 hours/ns, 148.832 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.573 | 6.573 | 6.573 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023454 | 0.023454 | 0.023454 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11197 | 0.11197 | 0.11197 | 0.0 | 1.67 Other | | 0.01054 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.368615124932, Press = 0.21878212438768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17640.318 -17640.318 -17719.646 -17719.646 307.00885 307.00885 31790.165 31790.165 -1569.0753 -1569.0753 116000 -17634.711 -17634.711 -17717.742 -17717.742 321.3399 321.3399 31773.575 31773.575 -47.443883 -47.443883 Loop time of 7.3289 on 1 procs for 1000 steps with 2000 atoms Performance: 11.789 ns/day, 2.036 hours/ns, 136.446 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.113 | 7.113 | 7.113 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053586 | 0.053586 | 0.053586 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 2.07 Other | | 0.01064 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.344080028169, Press = 0.256341598801752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17634.711 -17634.711 -17717.742 -17717.742 321.3399 321.3399 31773.575 31773.575 -47.443883 -47.443883 117000 -17638.969 -17638.969 -17717.867 -17717.867 305.34147 305.34147 31810.912 31810.912 -2919.5483 -2919.5483 Loop time of 5.98816 on 1 procs for 1000 steps with 2000 atoms Performance: 14.428 ns/day, 1.663 hours/ns, 166.996 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8434 | 5.8434 | 5.8434 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023531 | 0.023531 | 0.023531 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11061 | 0.11061 | 0.11061 | 0.0 | 1.85 Other | | 0.01058 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.323766949262, Press = 0.679796432819691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17638.969 -17638.969 -17717.867 -17717.867 305.34147 305.34147 31810.912 31810.912 -2919.5483 -2919.5483 118000 -17635.169 -17635.169 -17715.759 -17715.759 311.89375 311.89375 31798.34 31798.34 -1646.1261 -1646.1261 Loop time of 7.53973 on 1 procs for 1000 steps with 2000 atoms Performance: 11.459 ns/day, 2.094 hours/ns, 132.631 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2945 | 7.2945 | 7.2945 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043442 | 0.043442 | 0.043442 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17114 | 0.17114 | 0.17114 | 0.0 | 2.27 Other | | 0.03067 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 31781.4229277276 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0