# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.318260610103607*${_u_distance} variable latticeconst_converted equal 3.318260610103607*1 lattice bcc ${latticeconst_converted} lattice bcc 3.31826061010361 Lattice spacing in x,y,z = 3.31826 3.31826 3.31826 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.1826 33.1826 33.1826) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000272036 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36536.8813749086 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36536.8813749086/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36536.8813749086/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36536.8813749086/(1*1*${_u_distance}) variable V0_metal equal 36536.8813749086/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36536.8813749086*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36536.8813749086 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 85.84179 85.84179 -0.24118132 -0.24118132 333.15 333.15 36536.881 36536.881 2516.5547 2516.5547 1000 174.51054 174.51054 92.009995 92.009995 319.28565 319.28565 36949.549 36949.549 -1985.5961 -1985.5961 Loop time of 909.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.095 ns/day, 252.576 hours/ns, 1.100 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 908.83 | 908.83 | 908.83 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.27928 | 0.27928 | 0.27928 | 0.0 | 0.03 Other | | 0.01095 | | | 0.00 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 174.51054 174.51054 92.009995 92.009995 319.28565 319.28565 36949.549 36949.549 -1985.5961 -1985.5961 2000 174.00193 174.00193 85.926678 85.926678 340.86034 340.86034 36876.22 36876.22 992.3719 992.3719 Loop time of 933.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 259.344 hours/ns, 1.071 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 933.12 | 933.12 | 933.12 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.36938 | 0.36938 | 0.36938 | 0.0 | 0.04 Other | | 0.04085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123678 ave 123678 max 123678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123678 Ave neighs/atom = 61.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 174.00193 174.00193 85.926678 85.926678 340.86034 340.86034 36876.22 36876.22 992.3719 992.3719 3000 171.43771 171.43771 89.152263 89.152263 318.4532 318.4532 36913.089 36913.089 -667.67867 -667.67867 Loop time of 939.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 260.841 hours/ns, 1.065 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 938.71 | 938.71 | 938.71 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18866 | 0.18866 | 0.18866 | 0.0 | 0.02 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124054 ave 124054 max 124054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124054 Ave neighs/atom = 62.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 171.43771 171.43771 89.152263 89.152263 318.4532 318.4532 36913.089 36913.089 -667.67867 -667.67867 4000 170.49053 170.49053 92.383557 92.383557 302.28207 302.28207 36905.584 36905.584 46.636159 46.636159 Loop time of 887.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.549 hours/ns, 1.127 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 887.14 | 887.14 | 887.14 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093471 | 0.093471 | 0.093471 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.03 Other | | 0.08083 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123980 ave 123980 max 123980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123980 Ave neighs/atom = 61.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 170.49053 170.49053 92.383557 92.383557 302.28207 302.28207 36905.584 36905.584 46.636159 46.636159 5000 173.38815 173.38815 85.94491 85.94491 338.41439 338.41439 36844.753 36844.753 2644.653 2644.653 Loop time of 886.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.192 hours/ns, 1.128 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 885.9 | 885.9 | 885.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22925 | 0.22925 | 0.22925 | 0.0 | 0.03 Other | | 0.0408 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123856 ave 123856 max 123856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123856 Ave neighs/atom = 61.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 328.67902860193, Press = -1270.81232018049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 173.38815 173.38815 85.94491 85.94491 338.41439 338.41439 36844.753 36844.753 2644.653 2644.653 6000 174.7154 174.7154 86.564353 86.564353 341.15368 341.15368 36861.619 36861.619 1926.6324 1926.6324 Loop time of 904.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 251.208 hours/ns, 1.106 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 903.9 | 903.9 | 903.9 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28275 | 0.28275 | 0.28275 | 0.0 | 0.03 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124186 ave 124186 max 124186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124186 Ave neighs/atom = 62.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.387170052094, Press = -89.0048153383906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 174.7154 174.7154 86.564353 86.564353 341.15368 341.15368 36861.619 36861.619 1926.6324 1926.6324 7000 174.58412 174.58412 83.307111 83.307111 353.25145 353.25145 36900.449 36900.449 -591.79332 -591.79332 Loop time of 915.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 254.320 hours/ns, 1.092 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 915.21 | 915.21 | 915.21 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05332 | 0.05332 | 0.05332 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27203 | 0.27203 | 0.27203 | 0.0 | 0.03 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124140 ave 124140 max 124140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124140 Ave neighs/atom = 62.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.454432505204, Press = -49.6725546115389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 174.58412 174.58412 83.307111 83.307111 353.25145 353.25145 36900.449 36900.449 -591.79332 -591.79332 8000 174.95827 174.95827 88.457302 88.457302 334.7677 334.7677 36950.885 36950.885 -2641.6687 -2641.6687 Loop time of 891.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 247.738 hours/ns, 1.121 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 891.39 | 891.39 | 891.39 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1233 | 0.1233 | 0.1233 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31592 | 0.31592 | 0.31592 | 0.0 | 0.04 Other | | 0.03068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124052 ave 124052 max 124052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124052 Ave neighs/atom = 62.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.384777277313, Press = -31.1592931835315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 174.95827 174.95827 88.457302 88.457302 334.7677 334.7677 36950.885 36950.885 -2641.6687 -2641.6687 9000 173.2311 173.2311 87.861685 87.861685 330.38847 330.38847 36906.638 36906.638 -296.49156 -296.49156 Loop time of 890.556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 247.377 hours/ns, 1.123 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 890.13 | 890.13 | 890.13 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063319 | 0.063319 | 0.063319 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35202 | 0.35202 | 0.35202 | 0.0 | 0.04 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123784 ave 123784 max 123784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123784 Ave neighs/atom = 61.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383955859514, Press = 3.16210552231687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 173.2311 173.2311 87.861685 87.861685 330.38847 330.38847 36906.638 36906.638 -296.49156 -296.49156 10000 173.02775 173.02775 85.364333 85.364333 339.26649 339.26649 36901.912 36901.912 -570.66281 -570.66281 Loop time of 892.774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 247.993 hours/ns, 1.120 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 892.33 | 892.33 | 892.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053411 | 0.053411 | 0.053411 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37626 | 0.37626 | 0.37626 | 0.0 | 0.04 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123876 ave 123876 max 123876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123876 Ave neighs/atom = 61.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386527572318, Press = -13.10322587778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 173.02775 173.02775 85.364333 85.364333 339.26649 339.26649 36901.912 36901.912 -570.66281 -570.66281 11000 172.37286 172.37286 88.560587 88.560587 324.36218 324.36218 36850.637 36850.637 2773.5853 2773.5853 Loop time of 882.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.098 ns/day, 245.165 hours/ns, 1.133 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 882.27 | 882.27 | 882.27 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20243 | 0.20243 | 0.20243 | 0.0 | 0.02 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123920 ave 123920 max 123920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123920 Ave neighs/atom = 61.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.475230944477, Press = -11.6008919652254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 172.37286 172.37286 88.560587 88.560587 324.36218 324.36218 36850.637 36850.637 2773.5853 2773.5853 12000 172.82732 172.82732 91.7278 91.7278 313.86354 313.86354 36926.591 36926.591 -719.95469 -719.95469 Loop time of 886.813 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.337 hours/ns, 1.128 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 886.46 | 886.46 | 886.46 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086059 | 0.086059 | 0.086059 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2545 | 0.2545 | 0.2545 | 0.0 | 0.03 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3717 ave 3717 max 3717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124130 ave 124130 max 124130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124130 Ave neighs/atom = 62.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.257482377214, Press = -9.1602612996697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 172.82732 172.82732 91.7278 91.7278 313.86354 313.86354 36926.591 36926.591 -719.95469 -719.95469 13000 174.44729 174.44729 84.581584 84.581584 347.78957 347.78957 36878.36 36878.36 891.75232 891.75232 Loop time of 770.819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.112 ns/day, 214.117 hours/ns, 1.297 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 770.62 | 770.62 | 770.62 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045519 | 0.045519 | 0.045519 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.02 Other | | 0.03069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3703 ave 3703 max 3703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123824 ave 123824 max 123824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123824 Ave neighs/atom = 61.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.213930827369, Press = -15.1038293482146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 174.44729 174.44729 84.581584 84.581584 347.78957 347.78957 36878.36 36878.36 891.75232 891.75232 14000 175.98143 175.98143 88.163554 88.163554 339.86425 339.86425 36929.132 36929.132 -1317.0439 -1317.0439 Loop time of 524.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.735 hours/ns, 1.906 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.43 | 524.43 | 524.43 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063215 | 0.063215 | 0.063215 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1425 | 0.1425 | 0.1425 | 0.0 | 0.03 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124176 ave 124176 max 124176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124176 Ave neighs/atom = 62.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.078408738004, Press = -15.9544493233042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 175.98143 175.98143 88.163554 88.163554 339.86425 339.86425 36929.132 36929.132 -1317.0439 -1317.0439 15000 173.44071 173.44071 87.550093 87.550093 332.40556 332.40556 36863.248 36863.248 1875.6163 1875.6163 Loop time of 522.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.079 hours/ns, 1.915 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.07 | 522.07 | 522.07 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042865 | 0.042865 | 0.042865 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.03 Other | | 0.03065 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123898 ave 123898 max 123898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123898 Ave neighs/atom = 61.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.259168125599, Press = -6.99640712221112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 173.44071 173.44071 87.550093 87.550093 332.40556 332.40556 36863.248 36863.248 1875.6163 1875.6163 16000 170.96404 170.96404 86.074647 86.074647 328.53074 328.53074 36879.994 36879.994 709.99559 709.99559 Loop time of 522.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.092 hours/ns, 1.914 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.1 | 522.1 | 522.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043189 | 0.043189 | 0.043189 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14189 | 0.14189 | 0.14189 | 0.0 | 0.03 Other | | 0.04068 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124128 ave 124128 max 124128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124128 Ave neighs/atom = 62.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318794926173, Press = -10.6814339503162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 170.96404 170.96404 86.074647 86.074647 328.53074 328.53074 36879.994 36879.994 709.99559 709.99559 17000 174.33517 174.33517 89.532274 89.532274 328.19597 328.19597 36901.302 36901.302 238.95279 238.95279 Loop time of 527.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.410 hours/ns, 1.897 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.73 | 526.73 | 526.73 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093289 | 0.093289 | 0.093289 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24292 | 0.24292 | 0.24292 | 0.0 | 0.05 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124058 ave 124058 max 124058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124058 Ave neighs/atom = 62.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428324224851, Press = -4.84789630649592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 174.33517 174.33517 89.532274 89.532274 328.19597 328.19597 36901.302 36901.302 238.95279 238.95279 18000 172.67624 172.67624 83.098978 83.098978 346.67324 346.67324 36916.943 36916.943 -1506.6457 -1506.6457 Loop time of 527.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.644 hours/ns, 1.894 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.72 | 527.72 | 527.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062923 | 0.062923 | 0.062923 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.02 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123940 ave 123940 max 123940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123940 Ave neighs/atom = 61.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204520043861, Press = -5.10773165690132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 172.67624 172.67624 83.098978 83.098978 346.67324 346.67324 36916.943 36916.943 -1506.6457 -1506.6457 19000 174.98244 174.98244 87.216317 87.216317 339.66398 339.66398 36880.561 36880.561 1169.2404 1169.2404 Loop time of 529.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.199 hours/ns, 1.887 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.74 | 529.74 | 529.74 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042851 | 0.042851 | 0.042851 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.02 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3714 ave 3714 max 3714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124006 ave 124006 max 124006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124006 Ave neighs/atom = 62.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183923943413, Press = -4.03740990270818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 174.98244 174.98244 87.216317 87.216317 339.66398 339.66398 36880.561 36880.561 1169.2404 1169.2404 20000 172.95549 172.95549 85.589224 85.589224 338.11647 338.11647 36869.251 36869.251 1399.2197 1399.2197 Loop time of 530.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.274 hours/ns, 1.886 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.95 | 529.95 | 529.95 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022801 | 0.022801 | 0.022801 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19986 | 0.19986 | 0.19986 | 0.0 | 0.04 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124044 ave 124044 max 124044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124044 Ave neighs/atom = 62.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.98074747103, Press = -5.44382078321518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 172.95549 172.95549 85.589224 85.589224 338.11647 338.11647 36869.251 36869.251 1399.2197 1399.2197 21000 171.00184 171.00184 86.911129 86.911129 325.43975 325.43975 36905.857 36905.857 -428.18506 -428.18506 Loop time of 530.007 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.224 hours/ns, 1.887 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.84 | 529.84 | 529.84 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022916 | 0.022916 | 0.022916 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124090 ave 124090 max 124090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124090 Ave neighs/atom = 62.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.99968289292, Press = -4.35908233387288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 171.00184 171.00184 86.911129 86.911129 325.43975 325.43975 36905.857 36905.857 -428.18506 -428.18506 22000 172.99823 172.99823 88.703899 88.703899 326.22777 326.22777 36885.504 36885.504 1028.1156 1028.1156 Loop time of 524.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.629 hours/ns, 1.907 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.98 | 523.98 | 523.98 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1721 | 0.1721 | 0.1721 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123952 ave 123952 max 123952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123952 Ave neighs/atom = 61.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.055786070437, Press = -5.29952874413569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 172.99823 172.99823 88.703899 88.703899 326.22777 326.22777 36885.504 36885.504 1028.1156 1028.1156 23000 176.65742 176.65742 86.625623 86.625623 348.43236 348.43236 36885.703 36885.703 675.1859 675.1859 Loop time of 527.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.642 hours/ns, 1.894 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.7 | 527.7 | 527.7 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023361 | 0.023361 | 0.023361 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17297 | 0.17297 | 0.17297 | 0.0 | 0.03 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123978 ave 123978 max 123978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123978 Ave neighs/atom = 61.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.179862095664, Press = -3.22389537676366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 176.65742 176.65742 86.625623 86.625623 348.43236 348.43236 36885.703 36885.703 675.1859 675.1859 24000 169.9532 169.9532 86.120608 86.120608 324.44079 324.44079 36854.096 36854.096 2192.2504 2192.2504 Loop time of 526.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.150 hours/ns, 1.901 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.88 | 525.88 | 525.88 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083408 | 0.083408 | 0.083408 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 0.03 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124034 ave 124034 max 124034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124034 Ave neighs/atom = 62.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164306247092, Press = -3.14423660353689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 169.9532 169.9532 86.120608 86.120608 324.44079 324.44079 36854.096 36854.096 2192.2504 2192.2504 25000 173.57563 173.57563 84.891284 84.891284 343.21757 343.21757 36868.572 36868.572 1363.0525 1363.0525 Loop time of 523.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.406 hours/ns, 1.910 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.26 | 523.26 | 523.26 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045411 | 0.045411 | 0.045411 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14293 | 0.14293 | 0.14293 | 0.0 | 0.03 Other | | 0.01058 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124116 ave 124116 max 124116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124116 Ave neighs/atom = 62.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212725114213, Press = -6.36709627433227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 173.57563 173.57563 84.891284 84.891284 343.21757 343.21757 36868.572 36868.572 1363.0525 1363.0525 26000 173.99375 173.99375 88.401283 88.401283 331.25169 331.25169 36892.782 36892.782 574.33757 574.33757 Loop time of 501.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.364 hours/ns, 1.993 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.47 | 501.47 | 501.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062948 | 0.062948 | 0.062948 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.02 Other | | 0.05062 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124040 ave 124040 max 124040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124040 Ave neighs/atom = 62.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187616560001, Press = -2.78324618201839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 173.99375 173.99375 88.401283 88.401283 331.25169 331.25169 36892.782 36892.782 574.33757 574.33757 27000 170.95248 170.95248 85.333611 85.333611 331.35386 331.35386 36901.55 36901.55 -446.90158 -446.90158 Loop time of 505.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.408 hours/ns, 1.978 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.21 | 505.21 | 505.21 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043068 | 0.043068 | 0.043068 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20299 | 0.20299 | 0.20299 | 0.0 | 0.04 Other | | 0.01115 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3707 ave 3707 max 3707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124020 ave 124020 max 124020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124020 Ave neighs/atom = 62.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.191006341445, Press = -3.02851501510827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 170.95248 170.95248 85.333611 85.333611 331.35386 331.35386 36901.55 36901.55 -446.90158 -446.90158 28000 175.84116 175.84116 89.732503 89.732503 333.24941 333.24941 36894.68 36894.68 629.96996 629.96996 Loop time of 503.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.767 hours/ns, 1.987 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503 | 503 | 503 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043016 | 0.043016 | 0.043016 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.02 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123984 ave 123984 max 123984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123984 Ave neighs/atom = 61.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.187115209908, Press = -2.93978126289144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 175.84116 175.84116 89.732503 89.732503 333.24941 333.24941 36894.68 36894.68 629.96996 629.96996 29000 170.07234 170.07234 85.189758 85.189758 328.50435 328.50435 36898.458 36898.458 -288.79543 -288.79543 Loop time of 501.784 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.384 hours/ns, 1.993 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.58 | 501.58 | 501.58 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043385 | 0.043385 | 0.043385 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.02 Other | | 0.04072 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123954 ave 123954 max 123954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123954 Ave neighs/atom = 61.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247584167487, Press = -3.18023461561725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 170.07234 170.07234 85.189758 85.189758 328.50435 328.50435 36898.458 36898.458 -288.79543 -288.79543 30000 171.98102 171.98102 85.359858 85.359858 335.23287 335.23287 36916.74 36916.74 -1114.8307 -1114.8307 Loop time of 504.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.065 hours/ns, 1.983 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504 | 504 | 504 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043437 | 0.043437 | 0.043437 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18297 | 0.18297 | 0.18297 | 0.0 | 0.04 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123976 ave 123976 max 123976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123976 Ave neighs/atom = 61.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.20106805662, Press = -2.5581987558539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 171.98102 171.98102 85.359858 85.359858 335.23287 335.23287 36916.74 36916.74 -1114.8307 -1114.8307 31000 175.56079 175.56079 87.356581 87.356581 341.35941 341.35941 36899.766 36899.766 108.61945 108.61945 Loop time of 501.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.418 hours/ns, 1.992 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.75 | 501.75 | 501.75 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023318 | 0.023318 | 0.023318 | 0.0 | 0.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.02 Other | | 0.03063 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123924 ave 123924 max 123924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123924 Ave neighs/atom = 61.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148355235918, Press = -2.03072384136075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 175.56079 175.56079 87.356581 87.356581 341.35941 341.35941 36899.766 36899.766 108.61945 108.61945 32000 170.79316 170.79316 84.987095 84.987095 332.07835 332.07835 36865.773 36865.773 1522.4862 1522.4862 Loop time of 498.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.447 hours/ns, 2.006 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.21 | 498.21 | 498.21 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063163 | 0.063163 | 0.063163 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 0.02 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124022 ave 124022 max 124022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124022 Ave neighs/atom = 62.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.100562630767, Press = -0.60986155654019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 170.79316 170.79316 84.987095 84.987095 332.07835 332.07835 36865.773 36865.773 1522.4862 1522.4862 33000 174.29267 174.29267 87.943424 87.943424 334.18052 334.18052 36851.589 36851.589 2653.5088 2653.5088 Loop time of 470.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.183 ns/day, 130.817 hours/ns, 2.123 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 470.7 | 470.7 | 470.7 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042689 | 0.042689 | 0.042689 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17194 | 0.17194 | 0.17194 | 0.0 | 0.04 Other | | 0.0309 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3718 ave 3718 max 3718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124120 ave 124120 max 124120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124120 Ave neighs/atom = 62.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.030311490049, Press = -3.85215393394928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 174.29267 174.29267 87.943424 87.943424 334.18052 334.18052 36851.589 36851.589 2653.5088 2653.5088 34000 170.08463 170.08463 85.830015 85.830015 326.07405 326.07405 36880.309 36880.309 724.01559 724.01559 Loop time of 481.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.833 hours/ns, 2.076 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.64 | 481.64 | 481.64 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022993 | 0.022993 | 0.022993 | 0.0 | 0.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10256 | 0.10256 | 0.10256 | 0.0 | 0.02 Other | | 0.03079 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124100 ave 124100 max 124100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124100 Ave neighs/atom = 62.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986844734003, Press = -2.86980752258075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 170.08463 170.08463 85.830015 85.830015 326.07405 326.07405 36880.309 36880.309 724.01559 724.01559 35000 175.39188 175.39188 88.818785 88.818785 335.04685 335.04685 36925.049 36925.049 -1149.2843 -1149.2843 Loop time of 481.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.880 hours/ns, 2.075 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.8 | 481.8 | 481.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025193 | 0.025193 | 0.025193 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.02 Other | | 0.03752 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124052 ave 124052 max 124052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124052 Ave neighs/atom = 62.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.004589832483, Press = -2.86732656253393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 175.39188 175.39188 88.818785 88.818785 335.04685 335.04685 36925.049 36925.049 -1149.2843 -1149.2843 36000 171.09461 171.09461 84.745433 84.745433 334.18023 334.18023 36879.301 36879.301 630.84857 630.84857 Loop time of 478.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.181 ns/day, 132.907 hours/ns, 2.090 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.2 | 478.2 | 478.2 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043061 | 0.043061 | 0.043061 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19458 | 0.19458 | 0.19458 | 0.0 | 0.04 Other | | 0.03067 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123946 ave 123946 max 123946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123946 Ave neighs/atom = 61.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.984512928444, Press = -1.55678819821093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 171.09461 171.09461 84.745433 84.745433 334.18023 334.18023 36879.301 36879.301 630.84857 630.84857 37000 173.39277 173.39277 88.45882 88.45882 328.70315 328.70315 36919.604 36919.604 -908.95894 -908.95894 Loop time of 449.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.192 ns/day, 124.913 hours/ns, 2.224 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.46 | 449.46 | 449.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04335 | 0.04335 | 0.04335 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.03 Other | | 0.0406 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124144 ave 124144 max 124144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124144 Ave neighs/atom = 62.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906147776516, Press = -2.9904230244931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 173.39277 173.39277 88.45882 88.45882 328.70315 328.70315 36919.604 36919.604 -908.95894 -908.95894 38000 170.9145 170.9145 85.465191 85.465191 330.69765 330.69765 36905.38 36905.38 -592.03637 -592.03637 Loop time of 452.705 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.751 hours/ns, 2.209 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.51 | 452.51 | 452.51 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16247 | 0.16247 | 0.16247 | 0.0 | 0.04 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123886 ave 123886 max 123886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123886 Ave neighs/atom = 61.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907745472018, Press = -0.808524005430796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 170.9145 170.9145 85.465191 85.465191 330.69765 330.69765 36905.38 36905.38 -592.03637 -592.03637 39000 172.67017 172.67017 85.147545 85.147545 338.7216 338.7216 36886.551 36886.551 357.27256 357.27256 Loop time of 455.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.190 ns/day, 126.422 hours/ns, 2.197 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.96 | 454.96 | 454.96 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022852 | 0.022852 | 0.022852 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.03 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124074 ave 124074 max 124074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124074 Ave neighs/atom = 62.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810405018933, Press = -4.28155577969499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 172.67017 172.67017 85.147545 85.147545 338.7216 338.7216 36886.551 36886.551 357.27256 357.27256 40000 175.48438 175.48438 88.556019 88.556019 336.42174 336.42174 36902.177 36902.177 166.78242 166.78242 Loop time of 452.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.636 hours/ns, 2.211 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.09 | 452.09 | 452.09 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.04 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124034 ave 124034 max 124034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124034 Ave neighs/atom = 62.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831972736934, Press = 0.0873446413427608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 175.48438 175.48438 88.556019 88.556019 336.42174 336.42174 36902.177 36902.177 166.78242 166.78242 41000 171.89591 171.89591 86.668338 86.668338 329.8395 329.8395 36874.605 36874.605 1273.7522 1273.7522 Loop time of 433.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.199 ns/day, 120.461 hours/ns, 2.306 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.45 | 433.45 | 433.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04288 | 0.04288 | 0.04288 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13221 | 0.13221 | 0.13221 | 0.0 | 0.03 Other | | 0.03068 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123936 ave 123936 max 123936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123936 Ave neighs/atom = 61.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862546942522, Press = -3.44350863720452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 171.89591 171.89591 86.668338 86.668338 329.8395 329.8395 36874.605 36874.605 1273.7522 1273.7522 42000 171.95492 171.95492 87.978383 87.978383 324.99788 324.99788 36890.503 36890.503 603.86675 603.86675 Loop time of 422.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.485 hours/ns, 2.364 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.71 | 422.71 | 422.71 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063313 | 0.063313 | 0.063313 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.04 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123984 ave 123984 max 123984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123984 Ave neighs/atom = 61.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.841918755661, Press = -2.8810448164222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 171.95492 171.95492 87.978383 87.978383 324.99788 324.99788 36890.503 36890.503 603.86675 603.86675 43000 176.4434 176.4434 88.2785 88.2785 341.20729 341.20729 36917.111 36917.111 -603.44022 -603.44022 Loop time of 424.044 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.790 hours/ns, 2.358 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.81 | 423.81 | 423.81 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050811 | 0.050811 | 0.050811 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17258 | 0.17258 | 0.17258 | 0.0 | 0.04 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123968 ave 123968 max 123968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123968 Ave neighs/atom = 61.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.843400001476, Press = -3.46910133876598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 176.4434 176.4434 88.2785 88.2785 341.20729 341.20729 36917.111 36917.111 -603.44022 -603.44022 44000 169.78042 169.78042 87.346468 87.346468 319.0279 319.0279 36874.233 36874.233 1343.1039 1343.1039 Loop time of 424.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.203 ns/day, 118.023 hours/ns, 2.354 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.62 | 424.62 | 424.62 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042983 | 0.042983 | 0.042983 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21231 | 0.21231 | 0.21231 | 0.0 | 0.05 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123922 ave 123922 max 123922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123922 Ave neighs/atom = 61.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765738485542, Press = -1.393706448439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 169.78042 169.78042 87.346468 87.346468 319.0279 319.0279 36874.233 36874.233 1343.1039 1343.1039 45000 174.01823 174.01823 86.723637 86.723637 337.83912 337.83912 36869.546 36869.546 1624.8788 1624.8788 Loop time of 402.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.875 hours/ns, 2.483 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.48 | 402.48 | 402.48 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042942 | 0.042942 | 0.042942 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19458 | 0.19458 | 0.19458 | 0.0 | 0.05 Other | | 0.03075 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124036 ave 124036 max 124036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124036 Ave neighs/atom = 62.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.776689506805, Press = -2.284696034256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 174.01823 174.01823 86.723637 86.723637 337.83912 337.83912 36869.546 36869.546 1624.8788 1624.8788 46000 171.84267 171.84267 87.784048 87.784048 325.31554 325.31554 36917.364 36917.364 -763.77002 -763.77002 Loop time of 399.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 110.913 hours/ns, 2.504 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.08 | 399.08 | 399.08 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072967 | 0.072967 | 0.072967 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10293 | 0.10293 | 0.10293 | 0.0 | 0.03 Other | | 0.03087 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124062 ave 124062 max 124062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124062 Ave neighs/atom = 62.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824092333986, Press = -1.7213015960228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 171.84267 171.84267 87.784048 87.784048 325.31554 325.31554 36917.364 36917.364 -763.77002 -763.77002 47000 172.42697 172.42697 87.800815 87.800815 327.51198 327.51198 36876.541 36876.541 1366.702 1366.702 Loop time of 389.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.267 hours/ns, 2.566 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.59 | 389.59 | 389.59 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062955 | 0.062955 | 0.062955 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10258 | 0.10258 | 0.10258 | 0.0 | 0.03 Other | | 0.01052 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3716 ave 3716 max 3716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124018 ave 124018 max 124018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124018 Ave neighs/atom = 62.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873022525309, Press = -0.0791160602692213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 172.42697 172.42697 87.800815 87.800815 327.51198 327.51198 36876.541 36876.541 1366.702 1366.702 48000 174.46714 174.46714 87.013989 87.013989 338.45273 338.45273 36850.608 36850.608 2670.5441 2670.5441 Loop time of 376.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.693 hours/ns, 2.653 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.72 | 376.72 | 376.72 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06294 | 0.06294 | 0.06294 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.03 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3735 ave 3735 max 3735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124052 ave 124052 max 124052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124052 Ave neighs/atom = 62.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829448471253, Press = -2.25518903361813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 174.46714 174.46714 87.013989 87.013989 338.45273 338.45273 36850.608 36850.608 2670.5441 2670.5441 49000 171.48885 171.48885 86.609147 86.609147 328.49321 328.49321 36896.439 36896.439 62.0025 62.0025 Loop time of 371.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.266 hours/ns, 2.690 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.58 | 371.58 | 371.58 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.03 Other | | 0.03072 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124080 ave 124080 max 124080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124080 Ave neighs/atom = 62.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.805801234144, Press = -1.28078166235755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 171.48885 171.48885 86.609147 86.609147 328.49321 328.49321 36896.439 36896.439 62.0025 62.0025 50000 173.01199 173.01199 86.976415 86.976415 332.96658 332.96658 36903.22 36903.22 -159.35376 -159.35376 Loop time of 370.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.978 hours/ns, 2.697 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.51 | 370.51 | 370.51 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053025 | 0.053025 | 0.053025 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.04 Other | | 0.01066 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124058 ave 124058 max 124058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124058 Ave neighs/atom = 62.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803436837436, Press = -2.6420343320402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 173.01199 173.01199 86.976415 86.976415 332.96658 332.96658 36903.22 36903.22 -159.35376 -159.35376 51000 172.99686 172.99686 86.927615 86.927615 333.09688 333.09688 36899.769 36899.769 -58.358849 -58.358849 Loop time of 376.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.681 hours/ns, 2.654 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.64 | 376.64 | 376.64 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.04 Other | | 0.03076 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123936 ave 123936 max 123936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123936 Ave neighs/atom = 61.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.805264258148, Press = -1.09625764457701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 172.99686 172.99686 86.927615 86.927615 333.09688 333.09688 36899.769 36899.769 -58.358849 -58.358849 52000 177.19167 177.19167 88.534038 88.534038 343.1142 343.1142 36852.69 36852.69 2796.6917 2796.6917 Loop time of 377.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.759 hours/ns, 2.652 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.98 | 376.98 | 376.98 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022813 | 0.022813 | 0.022813 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.03 Other | | 0.01058 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124006 ave 124006 max 124006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124006 Ave neighs/atom = 62.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797366198864, Press = -1.4261008195211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 177.19167 177.19167 88.534038 88.534038 343.1142 343.1142 36852.69 36852.69 2796.6917 2796.6917 53000 172.27268 172.27268 85.667957 85.667957 335.16925 335.16925 36936.732 36936.732 -2255.8073 -2255.8073 Loop time of 380.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.648 hours/ns, 2.629 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.18 | 380.18 | 380.18 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022707 | 0.022707 | 0.022707 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10277 | 0.10277 | 0.10277 | 0.0 | 0.03 Other | | 0.03065 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3711 ave 3711 max 3711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124074 ave 124074 max 124074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124074 Ave neighs/atom = 62.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853426492528, Press = -3.18771412633251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 172.27268 172.27268 85.667957 85.667957 335.16925 335.16925 36936.732 36936.732 -2255.8073 -2255.8073 54000 173.99748 173.99748 88.674206 88.674206 330.2099 330.2099 36860.61 36860.61 2261.236 2261.236 Loop time of 374.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.896 hours/ns, 2.674 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.87 | 373.87 | 373.87 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022647 | 0.022647 | 0.022647 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3706 ave 3706 max 3706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123886 ave 123886 max 123886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123886 Ave neighs/atom = 61.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844077468917, Press = -1.3610920195018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 173.99748 173.99748 88.674206 88.674206 330.2099 330.2099 36860.61 36860.61 2261.236 2261.236 55000 172.86371 172.86371 88.844454 88.844454 325.16319 325.16319 36937.72 36937.72 -1884.6813 -1884.6813 Loop time of 353.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.089 hours/ns, 2.832 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.98 | 352.98 | 352.98 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022989 | 0.022989 | 0.022989 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.03 Other | | 0.01059 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124090 ave 124090 max 124090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124090 Ave neighs/atom = 62.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864207092477, Press = -2.54482019836002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 172.86371 172.86371 88.844454 88.844454 325.16319 325.16319 36937.72 36937.72 -1884.6813 -1884.6813 56000 173.78249 173.78249 87.164616 87.164616 335.22011 335.22011 36914.625 36914.625 -929.29994 -929.29994 Loop time of 351.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.570 hours/ns, 2.847 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.03 | 351.03 | 351.03 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043188 | 0.043188 | 0.043188 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.05 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123908 ave 123908 max 123908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123908 Ave neighs/atom = 61.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879982997221, Press = -1.71526235809706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 173.78249 173.78249 87.164616 87.164616 335.22011 335.22011 36914.625 36914.625 -929.29994 -929.29994 57000 173.91695 173.91695 86.033918 86.033918 340.11642 340.11642 36901.55 36901.55 -441.53456 -441.53456 Loop time of 354.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.473 hours/ns, 2.821 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.38 | 354.38 | 354.38 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023093 | 0.023093 | 0.023093 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082615 | 0.082615 | 0.082615 | 0.0 | 0.02 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123938 ave 123938 max 123938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123938 Ave neighs/atom = 61.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841619416484, Press = -0.944027989624496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 173.91695 173.91695 86.033918 86.033918 340.11642 340.11642 36901.55 36901.55 -441.53456 -441.53456 58000 167.12533 167.12533 85.367584 85.367584 316.41094 316.41094 36909.456 36909.456 -978.33279 -978.33279 Loop time of 349.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.199 hours/ns, 2.858 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.76 | 349.76 | 349.76 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043306 | 0.043306 | 0.043306 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10264 | 0.10264 | 0.10264 | 0.0 | 0.03 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124032 ave 124032 max 124032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124032 Ave neighs/atom = 62.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.820738490204, Press = -2.09382165911354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 167.12533 167.12533 85.367584 85.367584 316.41094 316.41094 36909.456 36909.456 -978.33279 -978.33279 59000 174.33174 174.33174 88.205659 88.205659 333.31682 333.31682 36920.81 36920.81 -1034.956 -1034.956 Loop time of 352.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.841 hours/ns, 2.839 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.04 | 352.04 | 352.04 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023258 | 0.023258 | 0.023258 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.04 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124064 ave 124064 max 124064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124064 Ave neighs/atom = 62.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.794071916939, Press = -0.894144022462377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 174.33174 174.33174 88.205659 88.205659 333.31682 333.31682 36920.81 36920.81 -1034.956 -1034.956 60000 168.84126 168.84126 85.782795 85.782795 321.44483 321.44483 36900.846 36900.846 -481.27721 -481.27721 Loop time of 354.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.511 hours/ns, 2.820 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.44 | 354.44 | 354.44 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042573 | 0.042573 | 0.042573 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14225 | 0.14225 | 0.14225 | 0.0 | 0.04 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3724 ave 3724 max 3724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123978 ave 123978 max 123978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123978 Ave neighs/atom = 61.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.788203101985, Press = -0.700219037953793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 168.84126 168.84126 85.782795 85.782795 321.44483 321.44483 36900.846 36900.846 -481.27721 -481.27721 61000 173.61032 173.61032 86.716547 86.716547 336.28787 336.28787 36887.866 36887.866 496.62237 496.62237 Loop time of 352.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.895 hours/ns, 2.838 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.25 | 352.25 | 352.25 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022799 | 0.022799 | 0.022799 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.04 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123848 ave 123848 max 123848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123848 Ave neighs/atom = 61.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740203251531, Press = -2.04615793380951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 173.61032 173.61032 86.716547 86.716547 336.28787 336.28787 36887.866 36887.866 496.62237 496.62237 62000 173.14541 173.14541 87.636468 87.636468 330.92846 330.92846 36929.499 36929.499 -1594.9717 -1594.9717 Loop time of 347.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.436 hours/ns, 2.880 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.01 | 347.01 | 347.01 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02265 | 0.02265 | 0.02265 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.04 Other | | 0.01061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123994 ave 123994 max 123994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123994 Ave neighs/atom = 61.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740222655802, Press = -0.690747343912187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 173.14541 173.14541 87.636468 87.636468 330.92846 330.92846 36929.499 36929.499 -1594.9717 -1594.9717 63000 174.59345 174.59345 88.326572 88.326572 333.86172 333.86172 36877.556 36877.556 1304.81 1304.81 Loop time of 320.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.127 hours/ns, 3.117 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.7 | 320.7 | 320.7 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045513 | 0.045513 | 0.045513 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10277 | 0.10277 | 0.10277 | 0.0 | 0.03 Other | | 0.01154 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123862 ave 123862 max 123862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123862 Ave neighs/atom = 61.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.766819965165, Press = -1.27871575569579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 174.59345 174.59345 88.326572 88.326572 333.86172 333.86172 36877.556 36877.556 1304.81 1304.81 64000 170.92787 170.92787 86.872222 86.872222 325.30404 325.30404 36918.207 36918.207 -1126.3695 -1126.3695 Loop time of 323.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.945 hours/ns, 3.088 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.61 | 323.61 | 323.61 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022978 | 0.022978 | 0.022978 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16245 | 0.16245 | 0.16245 | 0.0 | 0.05 Other | | 0.01059 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124004 ave 124004 max 124004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124004 Ave neighs/atom = 62.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819879664757, Press = -1.83346634690881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 170.92787 170.92787 86.872222 86.872222 325.30404 325.30404 36918.207 36918.207 -1126.3695 -1126.3695 65000 175.04753 175.04753 88.213249 88.213249 336.05764 336.05764 36896.587 36896.587 257.61269 257.61269 Loop time of 332.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.437 hours/ns, 3.005 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.61 | 332.61 | 332.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042933 | 0.042933 | 0.042933 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.03 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123944 ave 123944 max 123944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123944 Ave neighs/atom = 61.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798487877852, Press = -1.20084646112998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 175.04753 175.04753 88.213249 88.213249 336.05764 336.05764 36896.587 36896.587 257.61269 257.61269 66000 170.02338 170.02338 86.591057 86.591057 322.89172 322.89172 36878.828 36878.828 932.22801 932.22801 Loop time of 316.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.935 hours/ns, 3.159 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.45 | 316.45 | 316.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082332 | 0.082332 | 0.082332 | 0.0 | 0.03 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123978 ave 123978 max 123978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123978 Ave neighs/atom = 61.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.795395538668, Press = -1.66461447449463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 170.02338 170.02338 86.591057 86.591057 322.89172 322.89172 36878.828 36878.828 932.22801 932.22801 67000 178.25305 178.25305 87.825922 87.825922 349.96235 349.96235 36880.03 36880.03 1252.6522 1252.6522 Loop time of 323.946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.985 hours/ns, 3.087 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.81 | 323.81 | 323.81 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043252 | 0.043252 | 0.043252 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.08256 | 0.08256 | 0.08256 | 0.0 | 0.03 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124028 ave 124028 max 124028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124028 Ave neighs/atom = 62.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830588586605, Press = -1.2334564290871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 178.25305 178.25305 87.825922 87.825922 349.96235 349.96235 36880.03 36880.03 1252.6522 1252.6522 68000 173.33334 173.33334 87.14197 87.14197 333.56953 333.56953 36889.106 36889.106 531.9301 531.9301 Loop time of 326.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.608 hours/ns, 3.066 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.99 | 325.99 | 325.99 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14269 | 0.14269 | 0.14269 | 0.0 | 0.04 Other | | 0.03061 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124004 ave 124004 max 124004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124004 Ave neighs/atom = 62.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856393673666, Press = -0.78638179806442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 173.33334 173.33334 87.14197 87.14197 333.56953 333.56953 36889.106 36889.106 531.9301 531.9301 69000 171.84542 171.84542 83.396838 83.396838 342.30516 342.30516 36869.844 36869.844 872.20759 872.20759 Loop time of 328.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.253 hours/ns, 3.044 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 328.36 | 328.36 | 328.36 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023003 | 0.023003 | 0.023003 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.03 Other | | 0.01055 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124012 ave 124012 max 124012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124012 Ave neighs/atom = 62.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.866755901924, Press = -1.52111633194537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 171.84542 171.84542 83.396838 83.396838 342.30516 342.30516 36869.844 36869.844 872.20759 872.20759 70000 174.73165 174.73165 88.111063 88.111063 335.23063 335.23063 36985.188 36985.188 -4489.7835 -4489.7835 Loop time of 312.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.277 ns/day, 86.698 hours/ns, 3.204 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.94 | 311.94 | 311.94 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06323 | 0.06323 | 0.06323 | 0.0 | 0.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10304 | 0.10304 | 0.10304 | 0.0 | 0.03 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124154 ave 124154 max 124154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124154 Ave neighs/atom = 62.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869011228276, Press = -1.52151481828747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 174.73165 174.73165 88.111063 88.111063 335.23063 335.23063 36985.188 36985.188 -4489.7835 -4489.7835 71000 168.96532 168.96532 83.469534 83.469534 330.87752 330.87752 36848.888 36848.888 1918.0023 1918.0023 Loop time of 301.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 83.873 hours/ns, 3.312 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.77 | 301.77 | 301.77 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04278 | 0.04278 | 0.04278 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.04 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123716 ave 123716 max 123716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123716 Ave neighs/atom = 61.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811303587996, Press = -0.875309076408661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 168.96532 168.96532 83.469534 83.469534 330.87752 330.87752 36848.888 36848.888 1918.0023 1918.0023 72000 174.17124 174.17124 88.632348 88.632348 331.04435 331.04435 36934.552 36934.552 -1818.307 -1818.307 Loop time of 301.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 83.797 hours/ns, 3.315 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.55 | 301.55 | 301.55 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022995 | 0.022995 | 0.022995 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.090726 | 0.090726 | 0.090726 | 0.0 | 0.03 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124078 ave 124078 max 124078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124078 Ave neighs/atom = 62.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.801506379871, Press = -1.36550254431718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 174.17124 174.17124 88.632348 88.632348 331.04435 331.04435 36934.552 36934.552 -1818.307 -1818.307 73000 169.58943 169.58943 84.862456 84.862456 327.90213 327.90213 36847.626 36847.626 2229.6166 2229.6166 Loop time of 277.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.119 hours/ns, 3.602 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.49 | 277.49 | 277.49 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.04 Other | | 0.01055 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3702 ave 3702 max 3702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123926 ave 123926 max 123926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123926 Ave neighs/atom = 61.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.795113667713, Press = -0.995321675064131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 169.58943 169.58943 84.862456 84.862456 327.90213 327.90213 36847.626 36847.626 2229.6166 2229.6166 74000 173.22904 173.22904 87.307288 87.307288 332.52605 332.52605 36909.036 36909.036 -633.0038 -633.0038 Loop time of 275.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.447 hours/ns, 3.634 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.07 | 275.07 | 275.07 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10278 | 0.10278 | 0.10278 | 0.0 | 0.04 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124140 ave 124140 max 124140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124140 Ave neighs/atom = 62.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782151076878, Press = -1.68222987629112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 173.22904 173.22904 87.307288 87.307288 332.52605 332.52605 36909.036 36909.036 -633.0038 -633.0038 75000 177.5411 177.5411 87.279529 87.279529 349.32161 349.32161 36924.511 36924.511 -1233.4595 -1233.4595 Loop time of 280.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.888 hours/ns, 3.566 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.27 | 280.27 | 280.27 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022722 | 0.022722 | 0.022722 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.094069 | 0.094069 | 0.094069 | 0.0 | 0.03 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3721 ave 3721 max 3721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123972 ave 123972 max 123972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123972 Ave neighs/atom = 61.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.793703059344, Press = -0.779522743626788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 177.5411 177.5411 87.279529 87.279529 349.32161 349.32161 36924.511 36924.511 -1233.4595 -1233.4595 76000 170.41604 170.41604 86.944388 86.944388 323.04394 323.04394 36870.098 36870.098 1426.1201 1426.1201 Loop time of 280.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 78.026 hours/ns, 3.560 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.75 | 280.75 | 280.75 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.04 Other | | 0.01066 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123886 ave 123886 max 123886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123886 Ave neighs/atom = 61.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827987158255, Press = -1.36751691808791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 170.41604 170.41604 86.944388 86.944388 323.04394 323.04394 36870.098 36870.098 1426.1201 1426.1201 77000 176.88365 176.88365 88.501296 88.501296 342.04884 342.04884 36924.507 36924.507 -1024.5786 -1024.5786 Loop time of 267.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.382 hours/ns, 3.734 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.66 | 267.66 | 267.66 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082258 | 0.082258 | 0.082258 | 0.0 | 0.03 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123966 ave 123966 max 123966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123966 Ave neighs/atom = 61.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838903403384, Press = -0.793256325183351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 176.88365 176.88365 88.501296 88.501296 342.04884 342.04884 36924.507 36924.507 -1024.5786 -1024.5786 78000 172.46585 172.46585 87.82227 87.82227 327.57942 327.57942 36934.846 36934.846 -1889.0185 -1889.0185 Loop time of 279.977 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.771 hours/ns, 3.572 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.84 | 279.84 | 279.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.04 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123942 ave 123942 max 123942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123942 Ave neighs/atom = 61.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872896459751, Press = -1.5292633069084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 172.46585 172.46585 87.82227 87.82227 327.57942 327.57942 36934.846 36934.846 -1889.0185 -1889.0185 79000 176.71298 176.71298 89.085785 89.085785 339.12631 339.12631 36888.092 36888.092 968.07845 968.07845 Loop time of 275.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.399 hours/ns, 3.636 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.9 | 274.9 | 274.9 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.085716 | 0.085716 | 0.085716 | 0.0 | 0.03 Other | | 0.03059 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123886 ave 123886 max 123886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123886 Ave neighs/atom = 61.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90303225298, Press = 0.107301206395687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 176.71298 176.71298 89.085785 89.085785 339.12631 339.12631 36888.092 36888.092 968.07845 968.07845 80000 170.71991 170.71991 86.660643 86.660643 325.31807 325.31807 36870.488 36870.488 1263.1247 1263.1247 Loop time of 262.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 72.942 hours/ns, 3.808 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.48 | 262.48 | 262.48 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.082535 | 0.082535 | 0.082535 | 0.0 | 0.03 Other | | 0.01055 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124022 ave 124022 max 124022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124022 Ave neighs/atom = 62.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924543889347, Press = -1.11305504375409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 170.71991 170.71991 86.660643 86.660643 325.31807 325.31807 36870.488 36870.488 1263.1247 1263.1247 81000 177.91805 177.91805 89.90555 89.90555 340.61746 340.61746 36943.101 36943.101 -1839.9505 -1839.9505 Loop time of 247.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.349 ns/day, 68.713 hours/ns, 4.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.25 | 247.25 | 247.25 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082376 | 0.082376 | 0.082376 | 0.0 | 0.03 Other | | 0.01057 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124134 ave 124134 max 124134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124134 Ave neighs/atom = 62.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.950847993307, Press = -0.472241236834784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 177.91805 177.91805 89.90555 89.90555 340.61746 340.61746 36943.101 36943.101 -1839.9505 -1839.9505 82000 174.16515 174.16515 88.578873 88.578873 331.22773 331.22773 36884.053 36884.053 1052.103 1052.103 Loop time of 230.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.076 hours/ns, 4.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.56 | 230.56 | 230.56 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080148 | 0.080148 | 0.080148 | 0.0 | 0.03 Other | | 0.01026 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3695 ave 3695 max 3695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123892 ave 123892 max 123892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123892 Ave neighs/atom = 61.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947733709279, Press = -1.20804748010639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 174.16515 174.16515 88.578873 88.578873 331.22773 331.22773 36884.053 36884.053 1052.103 1052.103 83000 176.27724 176.27724 89.137874 89.137874 337.23837 337.23837 36942.836 36942.836 -2020.3645 -2020.3645 Loop time of 234.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.146 hours/ns, 4.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.41 | 234.41 | 234.41 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080575 | 0.080575 | 0.080575 | 0.0 | 0.03 Other | | 0.01033 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124082 ave 124082 max 124082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124082 Ave neighs/atom = 62.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.967069664047, Press = -0.933393705451483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 176.27724 176.27724 89.137874 89.137874 337.23837 337.23837 36942.836 36942.836 -2020.3645 -2020.3645 84000 173.78771 173.78771 85.474145 85.474145 341.78262 341.78262 36893.402 36893.402 127.50119 127.50119 Loop time of 231.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.286 hours/ns, 4.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.32 | 231.32 | 231.32 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080492 | 0.080492 | 0.080492 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123884 ave 123884 max 123884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123884 Ave neighs/atom = 61.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.957668829703, Press = -0.470013292685182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 173.78771 173.78771 85.474145 85.474145 341.78262 341.78262 36893.402 36893.402 127.50119 127.50119 85000 171.77453 171.77453 87.214019 87.214019 327.25793 327.25793 36918.994 36918.994 -1078.5037 -1078.5037 Loop time of 234.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.197 hours/ns, 4.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.59 | 234.59 | 234.59 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081159 | 0.081159 | 0.081159 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124028 ave 124028 max 124028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124028 Ave neighs/atom = 62.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.970540692864, Press = -0.950691434339345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 171.77453 171.77453 87.214019 87.214019 327.25793 327.25793 36918.994 36918.994 -1078.5037 -1078.5037 86000 168.88614 168.88614 84.925182 84.925182 324.93757 324.93757 36873.542 36873.542 933.42409 933.42409 Loop time of 235.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.353 hours/ns, 4.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.16 | 235.16 | 235.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022293 | 0.022293 | 0.022293 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.080857 | 0.080857 | 0.080857 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123952 ave 123952 max 123952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123952 Ave neighs/atom = 61.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.971917587837, Press = -1.13688941419283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 168.88614 168.88614 84.925182 84.925182 324.93757 324.93757 36873.542 36873.542 933.42409 933.42409 87000 172.06409 172.06409 87.275354 87.275354 328.14117 328.14117 36907.548 36907.548 -583.07694 -583.07694 Loop time of 231.007 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.169 hours/ns, 4.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.89 | 230.89 | 230.89 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081142 | 0.081142 | 0.081142 | 0.0 | 0.04 Other | | 0.01019 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124066 ave 124066 max 124066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124066 Ave neighs/atom = 62.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.963163339413, Press = -1.45232409672906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 172.06409 172.06409 87.275354 87.275354 328.14117 328.14117 36907.548 36907.548 -583.07694 -583.07694 88000 173.94537 173.94537 87.980914 87.980914 332.69132 332.69132 36939.534 36939.534 -2097.7977 -2097.7977 Loop time of 235.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.371 hours/ns, 4.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.22 | 235.22 | 235.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080799 | 0.080799 | 0.080799 | 0.0 | 0.03 Other | | 0.01025 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123968 ave 123968 max 123968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123968 Ave neighs/atom = 61.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.964046911596, Press = -0.584652896767262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 173.94537 173.94537 87.980914 87.980914 332.69132 332.69132 36939.534 36939.534 -2097.7977 -2097.7977 89000 169.94876 169.94876 85.991839 85.991839 324.92195 324.92195 36875.719 36875.719 940.31913 940.31913 Loop time of 233.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.954 hours/ns, 4.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.72 | 233.72 | 233.72 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080424 | 0.080424 | 0.080424 | 0.0 | 0.03 Other | | 0.01023 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124068 ave 124068 max 124068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124068 Ave neighs/atom = 62.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.969418138538, Press = -0.802601430278865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 169.94876 169.94876 85.991839 85.991839 324.92195 324.92195 36875.719 36875.719 940.31913 940.31913 90000 174.48181 174.48181 87.373371 87.373371 337.11868 337.11868 36919.378 36919.378 -1113.2927 -1113.2927 Loop time of 233.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.736 hours/ns, 4.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.94 | 232.94 | 232.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08075 | 0.08075 | 0.08075 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124044 ave 124044 max 124044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124044 Ave neighs/atom = 62.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.963753169585, Press = -1.32995434175166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 174.48181 174.48181 87.373371 87.373371 337.11868 337.11868 36919.378 36919.378 -1113.2927 -1113.2927 91000 169.48028 169.48028 87.130847 87.130847 318.70082 318.70082 36877.65 36877.65 1122.2039 1122.2039 Loop time of 232.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.541 hours/ns, 4.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.23 | 232.23 | 232.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022486 | 0.022486 | 0.022486 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080209 | 0.080209 | 0.080209 | 0.0 | 0.03 Other | | 0.01024 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123964 ave 123964 max 123964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123964 Ave neighs/atom = 61.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.95627311354, Press = -1.21567564846168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 169.48028 169.48028 87.130847 87.130847 318.70082 318.70082 36877.65 36877.65 1122.2039 1122.2039 92000 175.96196 175.96196 87.320009 87.320009 343.05353 343.05353 36920.485 36920.485 -1082.9518 -1082.9518 Loop time of 232.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.642 hours/ns, 4.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.6 | 232.6 | 232.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080518 | 0.080518 | 0.080518 | 0.0 | 0.03 Other | | 0.01027 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124084 ave 124084 max 124084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124084 Ave neighs/atom = 62.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935413485389, Press = -1.38455360065716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 175.96196 175.96196 87.320009 87.320009 343.05353 343.05353 36920.485 36920.485 -1082.9518 -1082.9518 93000 173.18249 173.18249 86.772443 86.772443 334.4158 334.4158 36930.297 36930.297 -1776.1917 -1776.1917 Loop time of 231.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.357 hours/ns, 4.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.57 | 231.57 | 231.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.08061 | 0.08061 | 0.08061 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123986 ave 123986 max 123986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123986 Ave neighs/atom = 61.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.9460269408, Press = -0.429238510044653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 173.18249 173.18249 86.772443 86.772443 334.4158 334.4158 36930.297 36930.297 -1776.1917 -1776.1917 94000 168.9663 168.9663 86.101406 86.101406 320.69571 320.69571 36851.019 36851.019 2237.303 2237.303 Loop time of 233.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.878 hours/ns, 4.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.45 | 233.45 | 233.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.01 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.080776 | 0.080776 | 0.080776 | 0.0 | 0.03 Other | | 0.01033 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3691 ave 3691 max 3691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123908 ave 123908 max 123908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123908 Ave neighs/atom = 61.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924963093772, Press = -1.18653142270385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 168.9663 168.9663 86.101406 86.101406 320.69571 320.69571 36851.019 36851.019 2237.303 2237.303 95000 174.69773 174.69773 87.42627 87.42627 337.74957 337.74957 36931.21 36931.21 -1645.8933 -1645.8933 Loop time of 234.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.090 hours/ns, 4.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.21 | 234.21 | 234.21 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022345 | 0.022345 | 0.022345 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080891 | 0.080891 | 0.080891 | 0.0 | 0.03 Other | | 0.01045 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124162 ave 124162 max 124162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124162 Ave neighs/atom = 62.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908696860057, Press = -1.13549506612198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 174.69773 174.69773 87.42627 87.42627 337.74957 337.74957 36931.21 36931.21 -1645.8933 -1645.8933 96000 168.78449 168.78449 86.190097 86.190097 319.64885 319.64885 36875.11 36875.11 953.56727 953.56727 Loop time of 235.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.428 hours/ns, 4.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.43 | 235.43 | 235.43 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.081208 | 0.081208 | 0.081208 | 0.0 | 0.03 Other | | 0.01036 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123912 ave 123912 max 123912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123912 Ave neighs/atom = 61.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888524812781, Press = -0.337878046673252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 168.78449 168.78449 86.190097 86.190097 319.64885 319.64885 36875.11 36875.11 953.56727 953.56727 97000 174.40443 174.40443 87.413552 87.413552 336.66368 336.66368 36885.867 36885.867 837.72983 837.72983 Loop time of 232.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.709 hours/ns, 4.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.84 | 232.84 | 232.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082287 | 0.082287 | 0.082287 | 0.0 | 0.04 Other | | 0.01035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124136 ave 124136 max 124136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124136 Ave neighs/atom = 62.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875889723387, Press = -1.1425464176926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 174.40443 174.40443 87.413552 87.413552 336.66368 336.66368 36885.867 36885.867 837.72983 837.72983 98000 170.7026 170.7026 85.365538 85.365538 330.26324 330.26324 36877.68 36877.68 693.2446 693.2446 Loop time of 228.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.410 hours/ns, 4.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.16 | 228.16 | 228.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023037 | 0.023037 | 0.023037 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080533 | 0.080533 | 0.080533 | 0.0 | 0.04 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124018 ave 124018 max 124018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124018 Ave neighs/atom = 62.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843374339949, Press = -0.654765768874938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 170.7026 170.7026 85.365538 85.365538 330.26324 330.26324 36877.68 36877.68 693.2446 693.2446 99000 173.03879 173.03879 87.689425 87.689425 330.31088 330.31088 36849.061 36849.061 2596.549 2596.549 Loop time of 231.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.323 hours/ns, 4.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.45 | 231.45 | 231.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.080451 | 0.080451 | 0.080451 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124080 ave 124080 max 124080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124080 Ave neighs/atom = 62.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.839715720455, Press = -0.95642814754782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 173.03879 173.03879 87.689425 87.689425 330.31088 330.31088 36849.061 36849.061 2596.549 2596.549 100000 173.41393 173.41393 87.17566 87.17566 333.75102 333.75102 36870.339 36870.339 1519.1442 1519.1442 Loop time of 235.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.480 hours/ns, 4.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.61 | 235.61 | 235.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.01 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.080845 | 0.080845 | 0.080845 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124086 ave 124086 max 124086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124086 Ave neighs/atom = 62.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829115993854, Press = -1.2301021494197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 173.41393 173.41393 87.17566 87.17566 333.75102 333.75102 36870.339 36870.339 1519.1442 1519.1442 101000 171.66945 171.66945 87.725537 87.725537 324.87161 324.87161 36896.681 36896.681 164.40076 164.40076 Loop time of 232.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.539 hours/ns, 4.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.23 | 232.23 | 232.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080888 | 0.080888 | 0.080888 | 0.0 | 0.03 Other | | 0.01035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124058 ave 124058 max 124058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124058 Ave neighs/atom = 62.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814678191647, Press = -0.459637106738488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 171.66945 171.66945 87.725537 87.725537 324.87161 324.87161 36896.681 36896.681 164.40076 164.40076 102000 175.56484 175.56484 87.542333 87.542333 340.65622 340.65622 36886.863 36886.863 706.33702 706.33702 Loop time of 235.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.380 hours/ns, 4.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.26 | 235.26 | 235.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.080577 | 0.080577 | 0.080577 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3735 ave 3735 max 3735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124000 ave 124000 max 124000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124000 Ave neighs/atom = 62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81466462087, Press = -1.06614525128458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 175.56484 175.56484 87.542333 87.542333 340.65622 340.65622 36886.863 36886.863 706.33702 706.33702 103000 171.80385 171.80385 85.45184 85.45184 334.19122 334.19122 36896.111 36896.111 -140.86686 -140.86686 Loop time of 234.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.210 hours/ns, 4.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.64 | 234.64 | 234.64 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080965 | 0.080965 | 0.080965 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124108 ave 124108 max 124108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124108 Ave neighs/atom = 62.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836402820385, Press = -0.8082623606154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 171.80385 171.80385 85.45184 85.45184 334.19122 334.19122 36896.111 36896.111 -140.86686 -140.86686 104000 168.22595 168.22595 84.021054 84.021054 325.88164 325.88164 36894.352 36894.352 -416.02366 -416.02366 Loop time of 233.639 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.900 hours/ns, 4.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.52 | 233.52 | 233.52 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022704 | 0.022704 | 0.022704 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.081646 | 0.081646 | 0.081646 | 0.0 | 0.03 Other | | 0.01045 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123952 ave 123952 max 123952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123952 Ave neighs/atom = 61.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842364605446, Press = -0.419793408807948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 168.22595 168.22595 84.021054 84.021054 325.88164 325.88164 36894.352 36894.352 -416.02366 -416.02366 105000 173.55504 173.55504 86.481131 86.481131 336.98503 336.98503 36935.648 36935.648 -2085.6468 -2085.6468 Loop time of 234.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.184 hours/ns, 4.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.55 | 234.55 | 234.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022548 | 0.022548 | 0.022548 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.08082 | 0.08082 | 0.08082 | 0.0 | 0.03 Other | | 0.01031 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124076 ave 124076 max 124076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124076 Ave neighs/atom = 62.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846931942869, Press = -0.906982615241827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 173.55504 173.55504 86.481131 86.481131 336.98503 336.98503 36935.648 36935.648 -2085.6468 -2085.6468 106000 174.52048 174.52048 86.355455 86.355455 341.20775 341.20775 36847.3 36847.3 2715.6556 2715.6556 Loop time of 232.746 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.652 hours/ns, 4.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.63 | 232.63 | 232.63 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08049 | 0.08049 | 0.08049 | 0.0 | 0.03 Other | | 0.01044 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123892 ave 123892 max 123892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123892 Ave neighs/atom = 61.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864507749275, Press = -0.702271134471416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 174.52048 174.52048 86.355455 86.355455 341.20775 341.20775 36847.3 36847.3 2715.6556 2715.6556 107000 168.97898 168.97898 85.28794 85.28794 323.89297 323.89297 36910.868 36910.868 -1001.2168 -1001.2168 Loop time of 233.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.952 hours/ns, 4.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.71 | 233.71 | 233.71 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022325 | 0.022325 | 0.022325 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080392 | 0.080392 | 0.080392 | 0.0 | 0.03 Other | | 0.01035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124190 ave 124190 max 124190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124190 Ave neighs/atom = 62.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862757644592, Press = -0.641210006469927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 168.97898 168.97898 85.28794 85.28794 323.89297 323.89297 36910.868 36910.868 -1001.2168 -1001.2168 108000 174.86905 174.86905 88.334913 88.334913 334.89607 334.89607 36844.114 36844.114 3111.4604 3111.4604 Loop time of 233.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.907 hours/ns, 4.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.55 | 233.55 | 233.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022298 | 0.022298 | 0.022298 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080822 | 0.080822 | 0.080822 | 0.0 | 0.03 Other | | 0.0103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3721 ave 3721 max 3721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123976 ave 123976 max 123976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123976 Ave neighs/atom = 61.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.830874941873, Press = -0.93130630046719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 174.86905 174.86905 88.334913 88.334913 334.89607 334.89607 36844.114 36844.114 3111.4604 3111.4604 109000 171.54797 171.54797 86.642877 86.642877 328.59148 328.59148 36910.231 36910.231 -808.12147 -808.12147 Loop time of 233.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.770 hours/ns, 4.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.06 | 233.06 | 233.06 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.081094 | 0.081094 | 0.081094 | 0.0 | 0.03 Other | | 0.01031 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124144 ave 124144 max 124144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124144 Ave neighs/atom = 62.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841705850646, Press = -0.928631733439381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 171.54797 171.54797 86.642877 86.642877 328.59148 328.59148 36910.231 36910.231 -808.12147 -808.12147 110000 175.0761 175.0761 87.675325 87.675325 338.25004 338.25004 36850.86 36850.86 2754.4256 2754.4256 Loop time of 233.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.730 hours/ns, 4.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.91 | 232.91 | 232.91 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022421 | 0.022421 | 0.022421 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080813 | 0.080813 | 0.080813 | 0.0 | 0.03 Other | | 0.01026 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124012 ave 124012 max 124012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124012 Ave neighs/atom = 62.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841416904015, Press = -0.957801873794857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 175.0761 175.0761 87.675325 87.675325 338.25004 338.25004 36850.86 36850.86 2754.4256 2754.4256 111000 172.41743 172.41743 88.54848 88.54848 324.58151 324.58151 36959.884 36959.884 -3014.9096 -3014.9096 Loop time of 232.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.644 hours/ns, 4.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.6 | 232.6 | 232.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082144 | 0.082144 | 0.082144 | 0.0 | 0.04 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124078 ave 124078 max 124078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124078 Ave neighs/atom = 62.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853856240953, Press = -0.40877355112295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 172.41743 172.41743 88.54848 88.54848 324.58151 324.58151 36959.884 36959.884 -3014.9096 -3014.9096 112000 174.2802 174.2802 86.107015 86.107015 341.23935 341.23935 36852.815 36852.815 2360.945 2360.945 Loop time of 231.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.276 hours/ns, 4.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.28 | 231.28 | 231.28 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.083127 | 0.083127 | 0.083127 | 0.0 | 0.04 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123870 ave 123870 max 123870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123870 Ave neighs/atom = 61.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855711984494, Press = -0.699124610426864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 174.2802 174.2802 86.107015 86.107015 341.23935 341.23935 36852.815 36852.815 2360.945 2360.945 113000 177.43791 177.43791 87.586537 87.586537 347.73411 347.73411 36875.01 36875.01 1528.4681 1528.4681 Loop time of 230.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.166 hours/ns, 4.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.88 | 230.88 | 230.88 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.08014 | 0.08014 | 0.08014 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124132 ave 124132 max 124132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124132 Ave neighs/atom = 62.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877932156089, Press = -0.900558874486732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 177.43791 177.43791 87.586537 87.586537 347.73411 347.73411 36875.01 36875.01 1528.4681 1528.4681 114000 173.70425 173.70425 88.266381 88.266381 330.65339 330.65339 36862.001 36862.001 2094.7969 2094.7969 Loop time of 232.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.576 hours/ns, 4.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.36 | 232.36 | 232.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.080883 | 0.080883 | 0.080883 | 0.0 | 0.03 Other | | 0.01031 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124010 ave 124010 max 124010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124010 Ave neighs/atom = 62.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871186260945, Press = -0.658641227806017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 173.70425 173.70425 88.266381 88.266381 330.65339 330.65339 36862.001 36862.001 2094.7969 2094.7969 115000 173.36655 173.36655 88.11637 88.11637 329.92701 329.92701 36894.618 36894.618 458.69314 458.69314 Loop time of 233.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.739 hours/ns, 4.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.95 | 232.95 | 232.95 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080749 | 0.080749 | 0.080749 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3707 ave 3707 max 3707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124156 ave 124156 max 124156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124156 Ave neighs/atom = 62.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843341915248, Press = -0.530527915752703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 173.36655 173.36655 88.11637 88.11637 329.92701 329.92701 36894.618 36894.618 458.69314 458.69314 116000 172.83273 172.83273 86.317824 86.317824 334.82161 334.82161 36870.386 36870.386 1334.1198 1334.1198 Loop time of 231.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.302 hours/ns, 4.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.37 | 231.37 | 231.37 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080936 | 0.080936 | 0.080936 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3703 ave 3703 max 3703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123954 ave 123954 max 123954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123954 Ave neighs/atom = 61.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.863620214229, Press = -1.01473677636009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 172.83273 172.83273 86.317824 86.317824 334.82161 334.82161 36870.386 36870.386 1334.1198 1334.1198 117000 178.46148 178.46148 91.793355 91.793355 335.4146 335.4146 36906.021 36906.021 478.2124 478.2124 Loop time of 231.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.371 hours/ns, 4.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.62 | 231.62 | 231.62 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022214 | 0.022214 | 0.022214 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080415 | 0.080415 | 0.080415 | 0.0 | 0.03 Other | | 0.01026 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124168 ave 124168 max 124168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124168 Ave neighs/atom = 62.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891769679394, Press = -0.508104655518524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 178.46148 178.46148 91.793355 91.793355 335.4146 335.4146 36906.021 36906.021 478.2124 478.2124 118000 172.58073 172.58073 87.88983 87.88983 327.76253 327.76253 36885.106 36885.106 753.10282 753.10282 Loop time of 233.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.752 hours/ns, 4.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.99 | 232.99 | 232.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.080799 | 0.080799 | 0.080799 | 0.0 | 0.03 Other | | 0.01026 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123968 ave 123968 max 123968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123968 Ave neighs/atom = 61.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.910437564198, Press = -0.711804505021192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 172.58073 172.58073 87.88983 87.88983 327.76253 327.76253 36885.106 36885.106 753.10282 753.10282 119000 172.66368 172.66368 85.400975 85.400975 337.7157 337.7157 36861.789 36861.789 1771.7445 1771.7445 Loop time of 229.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.702 hours/ns, 4.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.21 | 229.21 | 229.21 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080321 | 0.080321 | 0.080321 | 0.0 | 0.04 Other | | 0.01028 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124112 ave 124112 max 124112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124112 Ave neighs/atom = 62.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923390490653, Press = -1.12400633574854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 172.66368 172.66368 85.400975 85.400975 337.7157 337.7157 36861.789 36861.789 1771.7445 1771.7445 120000 174.5944 174.5944 88.674246 88.674246 332.51989 332.51989 36964.406 36964.406 -3026.6958 -3026.6958 Loop time of 233.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.801 hours/ns, 4.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.17 | 233.17 | 233.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080674 | 0.080674 | 0.080674 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124188 ave 124188 max 124188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124188 Ave neighs/atom = 62.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910225443586, Press = -1.03717987654427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 174.5944 174.5944 88.674246 88.674246 332.51989 332.51989 36964.406 36964.406 -3026.6958 -3026.6958 121000 172.0958 172.0958 85.270423 85.270423 336.02317 336.02317 36896.83 36896.83 -193.05089 -193.05089 Loop time of 231.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.438 hours/ns, 4.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.86 | 231.86 | 231.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022144 | 0.022144 | 0.022144 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080518 | 0.080518 | 0.080518 | 0.0 | 0.03 Other | | 0.01025 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123834 ave 123834 max 123834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123834 Ave neighs/atom = 61.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912670177615, Press = -0.495675412908277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 172.0958 172.0958 85.270423 85.270423 336.02317 336.02317 36896.83 36896.83 -193.05089 -193.05089 122000 175.13969 175.13969 89.689657 89.689657 330.70047 330.70047 36946.332 36946.332 -2092.8756 -2092.8756 Loop time of 232.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.467 hours/ns, 4.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.97 | 231.97 | 231.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.08082 | 0.08082 | 0.08082 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124038 ave 124038 max 124038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124038 Ave neighs/atom = 62.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908690387618, Press = -0.691287055780057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 175.13969 175.13969 89.689657 89.689657 330.70047 330.70047 36946.332 36946.332 -2092.8756 -2092.8756 123000 172.99404 172.99404 87.254122 87.254122 331.82233 331.82233 36875.472 36875.472 1285.2226 1285.2226 Loop time of 231.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.351 hours/ns, 4.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.55 | 231.55 | 231.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08064 | 0.08064 | 0.08064 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123840 ave 123840 max 123840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123840 Ave neighs/atom = 61.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911274813272, Press = -0.626546243250545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 172.99404 172.99404 87.254122 87.254122 331.82233 331.82233 36875.472 36875.472 1285.2226 1285.2226 124000 170.13468 170.13468 85.435418 85.435418 327.79489 327.79489 36877.249 36877.249 915.13307 915.13307 Loop time of 231.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.259 hours/ns, 4.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.22 | 231.22 | 231.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080116 | 0.080116 | 0.080116 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124104 ave 124104 max 124104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124104 Ave neighs/atom = 62.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882271210579, Press = -0.845334642465958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 170.13468 170.13468 85.435418 85.435418 327.79489 327.79489 36877.249 36877.249 915.13307 915.13307 125000 175.8111 175.8111 88.164576 88.164576 339.20109 339.20109 36921.006 36921.006 -910.0566 -910.0566 Loop time of 232.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.475 hours/ns, 4.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232 | 232 | 232 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080668 | 0.080668 | 0.080668 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124126 ave 124126 max 124126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124126 Ave neighs/atom = 62.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87906903908, Press = -0.297362467994914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 175.8111 175.8111 88.164576 88.164576 339.20109 339.20109 36921.006 36921.006 -910.0566 -910.0566 126000 174.58459 174.58459 88.167326 88.167326 334.44376 334.44376 36922.836 36922.836 -1004.8005 -1004.8005 Loop time of 236.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.734 hours/ns, 4.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.53 | 236.53 | 236.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081916 | 0.081916 | 0.081916 | 0.0 | 0.03 Other | | 0.01052 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123956 ave 123956 max 123956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123956 Ave neighs/atom = 61.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869508966762, Press = -0.9506578462833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 174.58459 174.58459 88.167326 88.167326 334.44376 334.44376 36922.836 36922.836 -1004.8005 -1004.8005 127000 172.8713 172.8713 86.047111 86.047111 336.01858 336.01858 36856.194 36856.194 2180.6765 2180.6765 Loop time of 231.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.291 hours/ns, 4.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.33 | 231.33 | 231.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080515 | 0.080515 | 0.080515 | 0.0 | 0.03 Other | | 0.01036 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123910 ave 123910 max 123910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123910 Ave neighs/atom = 61.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890131539342, Press = 0.168541151757099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 172.8713 172.8713 86.047111 86.047111 336.01858 336.01858 36856.194 36856.194 2180.6765 2180.6765 128000 175.34046 175.34046 86.776032 86.776032 342.75348 342.75348 36915.749 36915.749 -765.91809 -765.91809 Loop time of 233.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.984 hours/ns, 4.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.83 | 233.83 | 233.83 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080839 | 0.080839 | 0.080839 | 0.0 | 0.03 Other | | 0.01039 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124126 ave 124126 max 124126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124126 Ave neighs/atom = 62.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891575304735, Press = -0.990858404190385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 175.34046 175.34046 86.776032 86.776032 342.75348 342.75348 36915.749 36915.749 -765.91809 -765.91809 129000 168.87779 168.87779 83.931737 83.931737 328.75001 328.75001 36927.657 36927.657 -2082.0803 -2082.0803 Loop time of 233.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.807 hours/ns, 4.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.19 | 233.19 | 233.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080719 | 0.080719 | 0.080719 | 0.0 | 0.03 Other | | 0.01027 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123880 ave 123880 max 123880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123880 Ave neighs/atom = 61.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890974439014, Press = -0.475548150238002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 168.87779 168.87779 83.931737 83.931737 328.75001 328.75001 36927.657 36927.657 -2082.0803 -2082.0803 130000 174.12679 174.12679 87.795759 87.795759 334.11001 334.11001 36890.913 36890.913 479.49813 479.49813 Loop time of 230.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.017 hours/ns, 4.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.35 | 230.35 | 230.35 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080241 | 0.080241 | 0.080241 | 0.0 | 0.03 Other | | 0.01022 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123890 ave 123890 max 123890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123890 Ave neighs/atom = 61.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882208150374, Press = -0.744631695441058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 174.12679 174.12679 87.795759 87.795759 334.11001 334.11001 36890.913 36890.913 479.49813 479.49813 131000 167.0641 167.0641 84.119384 84.119384 321.00464 321.00464 36912.591 36912.591 -1354.1728 -1354.1728 Loop time of 235.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.503 hours/ns, 4.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.7 | 235.7 | 235.7 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022565 | 0.022565 | 0.022565 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.080688 | 0.080688 | 0.080688 | 0.0 | 0.03 Other | | 0.0103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124006 ave 124006 max 124006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124006 Ave neighs/atom = 62.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860544214465, Press = -0.43285320253627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 167.0641 167.0641 84.119384 84.119384 321.00464 321.00464 36912.591 36912.591 -1354.1728 -1354.1728 132000 172.49997 172.49997 86.44892 86.44892 333.02648 333.02648 36808.065 36808.065 4828.2324 4828.2324 Loop time of 231.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.346 hours/ns, 4.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.53 | 231.53 | 231.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.080541 | 0.080541 | 0.080541 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124040 ave 124040 max 124040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124040 Ave neighs/atom = 62.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850864780621, Press = -0.824108417525062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 172.49997 172.49997 86.44892 86.44892 333.02648 333.02648 36808.065 36808.065 4828.2324 4828.2324 133000 179.3278 179.3278 91.472016 91.472016 340.01096 340.01096 36975.088 36975.088 -3101.0639 -3101.0639 Loop time of 232.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.642 hours/ns, 4.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.6 | 232.6 | 232.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02238 | 0.02238 | 0.02238 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080884 | 0.080884 | 0.080884 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124256 ave 124256 max 124256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124256 Ave neighs/atom = 62.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854347394544, Press = -0.236947304915757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 179.3278 179.3278 91.472016 91.472016 340.01096 340.01096 36975.088 36975.088 -3101.0639 -3101.0639 134000 172.15725 172.15725 86.008179 86.008179 333.40583 333.40583 36832.994 36832.994 3379.791 3379.791 Loop time of 232.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.577 hours/ns, 4.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.36 | 232.36 | 232.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.080972 | 0.080972 | 0.080972 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123724 ave 123724 max 123724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123724 Ave neighs/atom = 61.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875944909216, Press = -0.32835209556501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 172.15725 172.15725 86.008179 86.008179 333.40583 333.40583 36832.994 36832.994 3379.791 3379.791 135000 174.32398 174.32398 89.669142 89.669142 327.62298 327.62298 36936.47 36936.47 -1498.0306 -1498.0306 Loop time of 232.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.601 hours/ns, 4.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.45 | 232.45 | 232.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081539 | 0.081539 | 0.081539 | 0.0 | 0.04 Other | | 0.01039 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124170 ave 124170 max 124170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124170 Ave neighs/atom = 62.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.878720626629, Press = -0.349139879279655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 174.32398 174.32398 89.669142 89.669142 327.62298 327.62298 36936.47 36936.47 -1498.0306 -1498.0306 136000 170.74525 170.74525 87.967995 87.967995 320.35653 320.35653 36891.484 36891.484 560.20153 560.20153 Loop time of 232.892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.692 hours/ns, 4.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.78 | 232.78 | 232.78 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 0.01 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.080874 | 0.080874 | 0.080874 | 0.0 | 0.03 Other | | 0.01025 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123912 ave 123912 max 123912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123912 Ave neighs/atom = 61.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889653165528, Press = -0.455832519138452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 170.74525 170.74525 87.967995 87.967995 320.35653 320.35653 36891.484 36891.484 560.20153 560.20153 137000 174.4751 174.4751 88.259672 88.259672 333.66261 333.66261 36844.762 36844.762 3105.117 3105.117 Loop time of 233.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.884 hours/ns, 4.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.47 | 233.47 | 233.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022051 | 0.022051 | 0.022051 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.080784 | 0.080784 | 0.080784 | 0.0 | 0.03 Other | | 0.01027 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124034 ave 124034 max 124034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124034 Ave neighs/atom = 62.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8859934486, Press = -0.830917047056184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 174.4751 174.4751 88.259672 88.259672 333.66261 333.66261 36844.762 36844.762 3105.117 3105.117 138000 168.13274 168.13274 84.776792 84.776792 322.59615 322.59615 36927.726 36927.726 -1920.7633 -1920.7633 Loop time of 233.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.782 hours/ns, 4.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.1 | 233.1 | 233.1 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080838 | 0.080838 | 0.080838 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124122 ave 124122 max 124122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124122 Ave neighs/atom = 62.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877238134448, Press = -0.404638992307908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 168.13274 168.13274 84.776792 84.776792 322.59615 322.59615 36927.726 36927.726 -1920.7633 -1920.7633 139000 173.82125 173.82125 88.480687 88.480687 330.27682 330.27682 36892.536 36892.536 600.35975 600.35975 Loop time of 230.306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.974 hours/ns, 4.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.19 | 230.19 | 230.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080567 | 0.080567 | 0.080567 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124026 ave 124026 max 124026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124026 Ave neighs/atom = 62.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873115537295, Press = -0.359111361216306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 173.82125 173.82125 88.480687 88.480687 330.27682 330.27682 36892.536 36892.536 600.35975 600.35975 140000 173.68957 173.68957 86.837029 86.837029 336.1283 336.1283 36912.841 36912.841 -625.89666 -625.89666 Loop time of 233.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.841 hours/ns, 4.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.31 | 233.31 | 233.31 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081284 | 0.081284 | 0.081284 | 0.0 | 0.03 Other | | 0.01041 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124064 ave 124064 max 124064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124064 Ave neighs/atom = 62.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882300338918, Press = -0.217846547757862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 173.68957 173.68957 86.837029 86.837029 336.1283 336.1283 36912.841 36912.841 -625.89666 -625.89666 141000 168.09894 168.09894 84.291342 84.291342 324.34408 324.34408 36890.08 36890.08 41.63771 41.63771 Loop time of 233.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.801 hours/ns, 4.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.17 | 233.17 | 233.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080843 | 0.080843 | 0.080843 | 0.0 | 0.03 Other | | 0.01035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124006 ave 124006 max 124006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124006 Ave neighs/atom = 62.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86803834779, Press = -0.821997692384496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 168.09894 168.09894 84.291342 84.291342 324.34408 324.34408 36890.08 36890.08 41.63771 41.63771 142000 175.11474 175.11474 88.492477 88.492477 335.2371 335.2371 36895.91 36895.91 585.12627 585.12627 Loop time of 234.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.014 hours/ns, 4.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.94 | 233.94 | 233.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.082866 | 0.082866 | 0.082866 | 0.0 | 0.04 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123962 ave 123962 max 123962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123962 Ave neighs/atom = 61.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.848620513057, Press = -0.607961023907874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 175.11474 175.11474 88.492477 88.492477 335.2371 335.2371 36895.91 36895.91 585.12627 585.12627 143000 171.62401 171.62401 84.47583 84.47583 337.27248 337.27248 36904.065 36904.065 -671.16091 -671.16091 Loop time of 233.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.977 hours/ns, 4.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.8 | 233.8 | 233.8 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.081146 | 0.081146 | 0.081146 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124018 ave 124018 max 124018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124018 Ave neighs/atom = 62.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856464293174, Press = -0.268427596358751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 171.62401 171.62401 84.47583 84.47583 337.27248 337.27248 36904.065 36904.065 -671.16091 -671.16091 144000 173.31739 173.31739 86.710562 86.710562 335.17737 335.17737 36916.242 36916.242 -855.49208 -855.49208 Loop time of 231.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.293 hours/ns, 4.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.34 | 231.34 | 231.34 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.080714 | 0.080714 | 0.080714 | 0.0 | 0.03 Other | | 0.01038 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124068 ave 124068 max 124068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124068 Ave neighs/atom = 62.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880210030936, Press = -0.407666901478993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 173.31739 173.31739 86.710562 86.710562 335.17737 335.17737 36916.242 36916.242 -855.49208 -855.49208 145000 177.71231 177.71231 89.610536 89.610536 340.96296 340.96296 36902.6 36902.6 391.1422 391.1422 Loop time of 233.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.994 hours/ns, 4.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.87 | 233.87 | 233.87 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022559 | 0.022559 | 0.022559 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080774 | 0.080774 | 0.080774 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124044 ave 124044 max 124044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124044 Ave neighs/atom = 62.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886943393821, Press = -0.328429419059922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 177.71231 177.71231 89.610536 89.610536 340.96296 340.96296 36902.6 36902.6 391.1422 391.1422 146000 169.61522 169.61522 85.02465 85.02465 327.37427 327.37427 36864.62 36864.62 1533.6392 1533.6392 Loop time of 231.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.424 hours/ns, 4.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.81 | 231.81 | 231.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022395 | 0.022395 | 0.022395 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080769 | 0.080769 | 0.080769 | 0.0 | 0.03 Other | | 0.01038 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123968 ave 123968 max 123968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123968 Ave neighs/atom = 61.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.905545485317, Press = -0.702614977045254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 169.61522 169.61522 85.02465 85.02465 327.37427 327.37427 36864.62 36864.62 1533.6392 1533.6392 147000 175.09576 175.09576 87.743263 87.743263 338.06318 338.06318 36935.547 36935.547 -1696.7662 -1696.7662 Loop time of 232.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.690 hours/ns, 4.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.77 | 232.77 | 232.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080932 | 0.080932 | 0.080932 | 0.0 | 0.03 Other | | 0.01024 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124148 ave 124148 max 124148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124148 Ave neighs/atom = 62.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904425560473, Press = -0.891517031682592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 175.09576 175.09576 87.743263 87.743263 338.06318 338.06318 36935.547 36935.547 -1696.7662 -1696.7662 148000 170.93157 170.93157 84.773295 84.773295 333.44142 333.44142 36898.892 36898.892 -415.12317 -415.12317 Loop time of 234.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.101 hours/ns, 4.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.25 | 234.25 | 234.25 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.08072 | 0.08072 | 0.08072 | 0.0 | 0.03 Other | | 0.01033 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123942 ave 123942 max 123942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123942 Ave neighs/atom = 61.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908116554864, Press = -0.267088214129564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 170.93157 170.93157 84.773295 84.773295 333.44142 333.44142 36898.892 36898.892 -415.12317 -415.12317 149000 174.71873 174.71873 87.563954 87.563954 337.298 337.298 36896.377 36896.377 383.9314 383.9314 Loop time of 231.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.426 hours/ns, 4.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.82 | 231.82 | 231.82 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080455 | 0.080455 | 0.080455 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3725 ave 3725 max 3725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123940 ave 123940 max 123940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123940 Ave neighs/atom = 61.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909362624796, Press = -0.630493466301921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 174.71873 174.71873 87.563954 87.563954 337.298 337.298 36896.377 36896.377 383.9314 383.9314 150000 172.7644 172.7644 88.351361 88.351361 326.68721 326.68721 36891.087 36891.087 604.09203 604.09203 Loop time of 232.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.484 hours/ns, 4.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.03 | 232.03 | 232.03 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.01 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.079873 | 0.079873 | 0.079873 | 0.0 | 0.03 Other | | 0.01059 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3714 ave 3714 max 3714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124026 ave 124026 max 124026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124026 Ave neighs/atom = 62.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908366504592, Press = -0.511246794624819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 172.7644 172.7644 88.351361 88.351361 326.68721 326.68721 36891.087 36891.087 604.09203 604.09203 151000 173.80428 173.80428 88.06198 88.06198 331.83155 331.83155 36869.299 36869.299 1912.0521 1912.0521 Loop time of 233.396 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.832 hours/ns, 4.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.28 | 233.28 | 233.28 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.080393 | 0.080393 | 0.080393 | 0.0 | 0.03 Other | | 0.01041 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124002 ave 124002 max 124002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124002 Ave neighs/atom = 62.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911493349134, Press = 0.037078955073315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 173.80428 173.80428 88.06198 88.06198 331.83155 331.83155 36869.299 36869.299 1912.0521 1912.0521 152000 173.25167 173.25167 86.446845 86.446845 335.94366 335.94366 36894.317 36894.317 172.3578 172.3578 Loop time of 234.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.138 hours/ns, 4.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.38 | 234.38 | 234.38 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022392 | 0.022392 | 0.022392 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080495 | 0.080495 | 0.080495 | 0.0 | 0.03 Other | | 0.01025 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124110 ave 124110 max 124110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124110 Ave neighs/atom = 62.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909802075662, Press = -0.749034293101498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 173.25167 173.25167 86.446845 86.446845 335.94366 335.94366 36894.317 36894.317 172.3578 172.3578 153000 173.72827 173.72827 88.712139 88.712139 329.02121 329.02121 36902.886 36902.886 28.565439 28.565439 Loop time of 233.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.898 hours/ns, 4.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.52 | 233.52 | 233.52 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080685 | 0.080685 | 0.080685 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124062 ave 124062 max 124062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124062 Ave neighs/atom = 62.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.92043845158, Press = -0.324053641766289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 173.72827 173.72827 88.712139 88.712139 329.02121 329.02121 36902.886 36902.886 28.565439 28.565439 154000 174.55813 174.55813 87.622016 87.622016 336.45175 336.45175 36876.7 36876.7 1354.3894 1354.3894 Loop time of 233.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.827 hours/ns, 4.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.26 | 233.26 | 233.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022384 | 0.022384 | 0.022384 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080387 | 0.080387 | 0.080387 | 0.0 | 0.03 Other | | 0.01036 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123978 ave 123978 max 123978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123978 Ave neighs/atom = 61.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.946959743425, Press = -0.328743212381227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 174.55813 174.55813 87.622016 87.622016 336.45175 336.45175 36876.7 36876.7 1354.3894 1354.3894 155000 172.02326 172.02326 86.536178 86.536178 330.84383 330.84383 36907.838 36907.838 -584.87686 -584.87686 Loop time of 229.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.887 hours/ns, 4.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.88 | 229.88 | 229.88 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.080249 | 0.080249 | 0.080249 | 0.0 | 0.03 Other | | 0.01024 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124066 ave 124066 max 124066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124066 Ave neighs/atom = 62.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.946943937905, Press = -0.430751393578459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 172.02326 172.02326 86.536178 86.536178 330.84383 330.84383 36907.838 36907.838 -584.87686 -584.87686 156000 172.85219 172.85219 86.264845 86.264845 335.10199 335.10199 36897.898 36897.898 1.0582832 1.0582832 Loop time of 235.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.438 hours/ns, 4.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.46 | 235.46 | 235.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080855 | 0.080855 | 0.080855 | 0.0 | 0.03 Other | | 0.01041 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3689 ave 3689 max 3689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123910 ave 123910 max 123910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123910 Ave neighs/atom = 61.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.946946921129, Press = -0.528132398027525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 172.85219 172.85219 86.264845 86.264845 335.10199 335.10199 36897.898 36897.898 1.0582832 1.0582832 157000 176.22 176.22 87.770418 87.770418 342.30901 342.30901 36934.022 36934.022 -1641.7625 -1641.7625 Loop time of 235.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.309 hours/ns, 4.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235 | 235 | 235 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081056 | 0.081056 | 0.081056 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123982 ave 123982 max 123982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123982 Ave neighs/atom = 61.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935088688744, Press = -0.630561818138637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 176.22 176.22 87.770418 87.770418 342.30901 342.30901 36934.022 36934.022 -1641.7625 -1641.7625 158000 170.20698 170.20698 84.080419 84.080419 333.31871 333.31871 36863.694 36863.694 1326.8402 1326.8402 Loop time of 236.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.610 hours/ns, 4.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.08 | 236.08 | 236.08 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081127 | 0.081127 | 0.081127 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123884 ave 123884 max 123884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123884 Ave neighs/atom = 61.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927853928799, Press = -0.486546719436224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 170.20698 170.20698 84.080419 84.080419 333.31871 333.31871 36863.694 36863.694 1326.8402 1326.8402 159000 175.88821 175.88821 89.05933 89.05933 336.03674 336.03674 36895.92 36895.92 611.71086 611.71086 Loop time of 234.035 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.010 hours/ns, 4.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.92 | 233.92 | 233.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08056 | 0.08056 | 0.08056 | 0.0 | 0.03 Other | | 0.01038 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124144 ave 124144 max 124144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124144 Ave neighs/atom = 62.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915914584406, Press = -0.810173875397111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 175.88821 175.88821 89.05933 89.05933 336.03674 336.03674 36895.92 36895.92 611.71086 611.71086 160000 172.39716 172.39716 85.667283 85.667283 335.6536 335.6536 36894.86 36894.86 0.98354095 0.98354095 Loop time of 234.079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.022 hours/ns, 4.272 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.97 | 233.97 | 233.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.080869 | 0.080869 | 0.080869 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124006 ave 124006 max 124006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124006 Ave neighs/atom = 62.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.930402046088, Press = -0.759489391399863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 172.39716 172.39716 85.667283 85.667283 335.6536 335.6536 36894.86 36894.86 0.98354095 0.98354095 161000 174.28901 174.28901 86.947055 86.947055 338.0224 338.0224 36942.542 36942.542 -2259.9037 -2259.9037 Loop time of 265.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.826 hours/ns, 3.763 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.64 | 265.64 | 265.64 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042698 | 0.042698 | 0.042698 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081597 | 0.081597 | 0.081597 | 0.0 | 0.03 Other | | 0.01045 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124094 ave 124094 max 124094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124094 Ave neighs/atom = 62.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933937756026, Press = -0.621209894249602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 174.28901 174.28901 86.947055 86.947055 338.0224 338.0224 36942.542 36942.542 -2259.9037 -2259.9037 162000 172.29339 172.29339 85.601246 85.601246 335.50756 335.50756 36945.559 36945.559 -2704.023 -2704.023 Loop time of 323.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.818 hours/ns, 3.093 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.23 | 323.23 | 323.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.01 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.082506 | 0.082506 | 0.082506 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3700 ave 3700 max 3700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123874 ave 123874 max 123874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123874 Ave neighs/atom = 61.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.930366204426, Press = -0.331802267652708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 172.29339 172.29339 85.601246 85.601246 335.50756 335.50756 36945.559 36945.559 -2704.023 -2704.023 163000 169.95392 169.95392 83.869245 83.869245 333.15657 333.15657 36864.634 36864.634 1272.6311 1272.6311 Loop time of 319.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.271 ns/day, 88.676 hours/ns, 3.133 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.1 | 319.1 | 319.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123884 ave 123884 max 123884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123884 Ave neighs/atom = 61.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937291848689, Press = -0.310288283878876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 169.95392 169.95392 83.869245 83.869245 333.15657 333.15657 36864.634 36864.634 1272.6311 1272.6311 164000 173.15835 173.15835 86.174986 86.174986 336.63461 336.63461 36940.439 36940.439 -2331.9359 -2331.9359 Loop time of 321.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.181 hours/ns, 3.115 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.85 | 320.85 | 320.85 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17266 | 0.17266 | 0.17266 | 0.0 | 0.05 Other | | 0.01057 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124104 ave 124104 max 124104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124104 Ave neighs/atom = 62.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929784449083, Press = -0.725545842424187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 173.15835 173.15835 86.174986 86.174986 336.63461 336.63461 36940.439 36940.439 -2331.9359 -2331.9359 165000 178.56795 178.56795 90.972679 90.972679 339.00276 339.00276 36943.526 36943.526 -1581.2981 -1581.2981 Loop time of 321.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.191 hours/ns, 3.114 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.93 | 320.93 | 320.93 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042884 | 0.042884 | 0.042884 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10374 | 0.10374 | 0.10374 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123970 ave 123970 max 123970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123970 Ave neighs/atom = 61.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945519276832, Press = -0.276553250896883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 178.56795 178.56795 90.972679 90.972679 339.00276 339.00276 36943.526 36943.526 -1581.2981 -1581.2981 166000 172.08042 172.08042 86.322105 86.322105 331.89356 331.89356 36880.101 36880.101 876.23849 876.23849 Loop time of 326.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.686 hours/ns, 3.063 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.34 | 326.34 | 326.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023089 | 0.023089 | 0.023089 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.093525 | 0.093525 | 0.093525 | 0.0 | 0.03 Other | | 0.0108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123890 ave 123890 max 123890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123890 Ave neighs/atom = 61.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.960439063974, Press = -0.378329024708262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 172.08042 172.08042 86.322105 86.322105 331.89356 331.89356 36880.101 36880.101 876.23849 876.23849 167000 175.44743 175.44743 86.761397 86.761397 343.2241 343.2241 36821.418 36821.418 4229.4485 4229.4485 Loop time of 332.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.264 hours/ns, 3.011 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.97 | 331.97 | 331.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043328 | 0.043328 | 0.043328 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12372 | 0.12372 | 0.12372 | 0.0 | 0.04 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124088 ave 124088 max 124088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124088 Ave neighs/atom = 62.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.973888110788, Press = -0.562808622233338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 175.44743 175.44743 86.761397 86.761397 343.2241 343.2241 36821.418 36821.418 4229.4485 4229.4485 168000 172.40895 172.40895 89.33545 89.33545 321.50304 321.50304 36919.708 36919.708 -684.55185 -684.55185 Loop time of 322.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.567 hours/ns, 3.101 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.31 | 322.31 | 322.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023227 | 0.023227 | 0.023227 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10329 | 0.10329 | 0.10329 | 0.0 | 0.03 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124214 ave 124214 max 124214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124214 Ave neighs/atom = 62.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.966451563233, Press = -0.567798310488626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 172.40895 172.40895 89.33545 89.33545 321.50304 321.50304 36919.708 36919.708 -684.55185 -684.55185 169000 171.5396 171.5396 85.488916 85.488916 333.02506 333.02506 36863.355 36863.355 1662.6863 1662.6863 Loop time of 326.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 90.787 hours/ns, 3.060 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.65 | 326.65 | 326.65 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07456 | 0.07456 | 0.07456 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.03 Other | | 0.01082 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123912 ave 123912 max 123912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123912 Ave neighs/atom = 61.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.972922756067, Press = -0.454820573692772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 171.5396 171.5396 85.488916 85.488916 333.02506 333.02506 36863.355 36863.355 1662.6863 1662.6863 170000 175.37812 175.37812 90.384458 90.384458 328.93427 328.93427 36882.805 36882.805 1633.9106 1633.9106 Loop time of 324.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 90.028 hours/ns, 3.085 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.92 | 323.92 | 323.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023018 | 0.023018 | 0.023018 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 0.04 Other | | 0.03078 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124120 ave 124120 max 124120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124120 Ave neighs/atom = 62.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964530184757, Press = -0.705397407718092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 175.37812 175.37812 90.384458 90.384458 328.93427 328.93427 36882.805 36882.805 1633.9106 1633.9106 171000 170.86353 170.86353 84.973539 84.973539 332.40313 332.40313 36890.335 36890.335 199.7444 199.7444 Loop time of 325.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.545 hours/ns, 3.068 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.81 | 325.81 | 325.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.04 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123988 ave 123988 max 123988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123988 Ave neighs/atom = 61.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.950803386036, Press = -0.440361380896901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 170.86353 170.86353 84.973539 84.973539 332.40313 332.40313 36890.335 36890.335 199.7444 199.7444 172000 172.56438 172.56438 88.653228 88.653228 324.74483 324.74483 36937.69 36937.69 -1815.949 -1815.949 Loop time of 323.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.914 hours/ns, 3.089 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.55 | 323.55 | 323.55 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043049 | 0.043049 | 0.043049 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083373 | 0.083373 | 0.083373 | 0.0 | 0.03 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124024 ave 124024 max 124024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124024 Ave neighs/atom = 62.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.957473668104, Press = -0.540943210129045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 172.56438 172.56438 88.653228 88.653228 324.74483 324.74483 36937.69 36937.69 -1815.949 -1815.949 173000 170.13556 170.13556 85.033906 85.033906 329.35218 329.35218 36882.696 36882.696 467.60206 467.60206 Loop time of 326.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.699 hours/ns, 3.063 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.33 | 326.33 | 326.33 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.05 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123934 ave 123934 max 123934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123934 Ave neighs/atom = 61.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 36899.3642453688 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0