# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8886456936597833*${_u_distance} variable latticeconst_converted equal 2.8886456936597833*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88864569365978 Lattice spacing in x,y,z = 2.88865 2.88865 2.88865 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8865 28.8865 28.8865) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000257969 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style tersoff/zbl pair_coeff * * ./SM_473463498269_000-files/b'FeC_Henriksson_2013.tersoff.zbl' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 24103.6509936065 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24103.6509936065/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24103.6509936065/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 24103.6509936065/(1*1*${_u_distance}) variable V0_metal equal 24103.6509936065/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 24103.6509936065*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 24103.6509936065 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8276.4012 -8276.4012 -8357.3164 -8357.3164 313.15 313.15 24103.651 24103.651 3585.6213 3585.6213 1000 -8202.9705 -8202.9705 -8276.998 -8276.998 286.49392 286.49392 24093.196 24093.196 365.55112 365.55112 Loop time of 41.8834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.063 ns/day, 11.634 hours/ns, 23.876 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 | 41.787 | 41.787 | 41.787 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016165 | 0.016165 | 0.016165 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.071425 | 0.071425 | 0.071425 | 0.0 | 0.17 Other | | 0.008601 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8202.9705 -8202.9705 -8276.998 -8276.998 286.49392 286.49392 24093.196 24093.196 365.55112 365.55112 2000 -8196.7395 -8196.7395 -8280.2099 -8280.2099 323.03906 323.03906 24111.537 24111.537 -357.31297 -357.31297 Loop time of 43.1023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.005 ns/day, 11.973 hours/ns, 23.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.006 | 43.006 | 43.006 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016362 | 0.016362 | 0.016362 | 0.0 | 0.04 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.071599 | 0.071599 | 0.071599 | 0.0 | 0.17 Other | | 0.008672 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8196.7395 -8196.7395 -8280.2099 -8280.2099 323.03906 323.03906 24111.537 24111.537 -357.31297 -357.31297 3000 -8202.9721 -8202.9721 -8280.345 -8280.345 299.44132 299.44132 24104.86 24104.86 163.94426 163.94426 Loop time of 43.5165 on 1 procs for 1000 steps with 2000 atoms Performance: 1.985 ns/day, 12.088 hours/ns, 22.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.42 | 43.42 | 43.42 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 0.04 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.071801 | 0.071801 | 0.071801 | 0.0 | 0.16 Other | | 0.008703 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8202.9721 -8202.9721 -8280.345 -8280.345 299.44132 299.44132 24104.86 24104.86 163.94426 163.94426 4000 -8197.6033 -8197.6033 -8276.9244 -8276.9244 306.98108 306.98108 24117.624 24117.624 -900.00356 -900.00356 Loop time of 42.1971 on 1 procs for 1000 steps with 2000 atoms Performance: 2.048 ns/day, 11.721 hours/ns, 23.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.102 | 42.102 | 42.102 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 0.04 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.071031 | 0.071031 | 0.071031 | 0.0 | 0.17 Other | | 0.008484 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8197.6033 -8197.6033 -8276.9244 -8276.9244 306.98108 306.98108 24117.624 24117.624 -900.00356 -900.00356 5000 -8200.0085 -8200.0085 -8281.0605 -8281.0605 313.67948 313.67948 24078.086 24078.086 1998.6968 1998.6968 Loop time of 43.0421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.007 ns/day, 11.956 hours/ns, 23.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.946 | 42.946 | 42.946 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.071448 | 0.071448 | 0.071448 | 0.0 | 0.17 Other | | 0.008506 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 310.97983981302, Press = -917.906686865752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8200.0085 -8200.0085 -8281.0605 -8281.0605 313.67948 313.67948 24078.086 24078.086 1998.6968 1998.6968 6000 -8199.2162 -8199.2162 -8282.1096 -8282.1096 320.80573 320.80573 24112.906 24112.906 -570.92267 -570.92267 Loop time of 42.4474 on 1 procs for 1000 steps with 2000 atoms Performance: 2.035 ns/day, 11.791 hours/ns, 23.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.349 | 42.349 | 42.349 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016257 | 0.016257 | 0.016257 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.07371 | 0.07371 | 0.07371 | 0.0 | 0.17 Other | | 0.008545 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.294439719209, Press = -24.6431955669033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8199.2162 -8199.2162 -8282.1096 -8282.1096 320.80573 320.80573 24112.906 24112.906 -570.92267 -570.92267 7000 -8197.6007 -8197.6007 -8280.6419 -8280.6419 321.37832 321.37832 24105.427 24105.427 742.41518 742.41518 Loop time of 42.5559 on 1 procs for 1000 steps with 2000 atoms Performance: 2.030 ns/day, 11.821 hours/ns, 23.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.457 | 42.457 | 42.457 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.073872 | 0.073872 | 0.073872 | 0.0 | 0.17 Other | | 0.00857 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.370000760136, Press = -32.9329929521823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8197.6007 -8197.6007 -8280.6419 -8280.6419 321.37832 321.37832 24105.427 24105.427 742.41518 742.41518 8000 -8203.4876 -8203.4876 -8282.162 -8282.162 304.47844 304.47844 24142.214 24142.214 -2986.7312 -2986.7312 Loop time of 42.0866 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.691 hours/ns, 23.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.988 | 41.988 | 41.988 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016251 | 0.016251 | 0.016251 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.073922 | 0.073922 | 0.073922 | 0.0 | 0.18 Other | | 0.008557 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274077181735, Press = -30.6774502024875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8203.4876 -8203.4876 -8282.162 -8282.162 304.47844 304.47844 24142.214 24142.214 -2986.7312 -2986.7312 9000 -8199.8841 -8199.8841 -8280.6138 -8280.6138 312.43233 312.43233 24075.708 24075.708 2479.2948 2479.2948 Loop time of 40.9233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.368 hours/ns, 24.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.826 | 40.826 | 40.826 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015919 | 0.015919 | 0.015919 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.072739 | 0.072739 | 0.072739 | 0.0 | 0.18 Other | | 0.008374 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.986656302048, Press = -4.96730462816824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8199.8841 -8199.8841 -8280.6138 -8280.6138 312.43233 312.43233 24075.708 24075.708 2479.2948 2479.2948 10000 -8199.8336 -8199.8336 -8281.0138 -8281.0138 314.17562 314.17562 24141.653 24141.653 -2493.0413 -2493.0413 Loop time of 41.7969 on 1 procs for 1000 steps with 2000 atoms Performance: 2.067 ns/day, 11.610 hours/ns, 23.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.699 | 41.699 | 41.699 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.073082 | 0.073082 | 0.073082 | 0.0 | 0.17 Other | | 0.008394 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941855462854, Press = -15.370154547724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8199.8336 -8199.8336 -8281.0138 -8281.0138 314.17562 314.17562 24141.653 24141.653 -2493.0413 -2493.0413 11000 -8199.2054 -8199.2054 -8281.5802 -8281.5802 318.79919 318.79919 24079.758 24079.758 2499.7446 2499.7446 Loop time of 42.874 on 1 procs for 1000 steps with 2000 atoms Performance: 2.015 ns/day, 11.909 hours/ns, 23.324 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.776 | 42.776 | 42.776 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016242 | 0.016242 | 0.016242 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.073634 | 0.073634 | 0.073634 | 0.0 | 0.17 Other | | 0.008612 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.380641681874, Press = -4.19383773131355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8199.2054 -8199.2054 -8281.5802 -8281.5802 318.79919 318.79919 24079.758 24079.758 2499.7446 2499.7446 12000 -8197.1374 -8197.1374 -8280.9987 -8280.9987 324.55193 324.55193 24126.331 24126.331 -1891.903 -1891.903 Loop time of 43.386 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.052 hours/ns, 23.049 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.288 | 43.288 | 43.288 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.073287 | 0.073287 | 0.073287 | 0.0 | 0.17 Other | | 0.00872 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.451999464244, Press = -15.2811732215704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8197.1374 -8197.1374 -8280.9987 -8280.9987 324.55193 324.55193 24126.331 24126.331 -1891.903 -1891.903 13000 -8199.1851 -8199.1851 -8281.1844 -8281.1844 317.34578 317.34578 24099.733 24099.733 784.18502 784.18502 Loop time of 42.0255 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.674 hours/ns, 23.795 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.929 | 41.929 | 41.929 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016168 | 0.016168 | 0.016168 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.07233 | 0.07233 | 0.07233 | 0.0 | 0.17 Other | | 0.008418 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.853706188409, Press = -1.43796777453056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8199.1851 -8199.1851 -8281.1844 -8281.1844 317.34578 317.34578 24099.733 24099.733 784.18502 784.18502 14000 -8202.0932 -8202.0932 -8281.6231 -8281.6231 307.78913 307.78913 24088.289 24088.289 1926.6974 1926.6974 Loop time of 44.2819 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.301 hours/ns, 22.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.182 | 44.182 | 44.182 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01668 | 0.01668 | 0.01668 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.074455 | 0.074455 | 0.074455 | 0.0 | 0.17 Other | | 0.008804 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.707378634339, Press = -11.8604998748318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8202.0932 -8202.0932 -8281.6231 -8281.6231 307.78913 307.78913 24088.289 24088.289 1926.6974 1926.6974 15000 -8201.8843 -8201.8843 -8281.7498 -8281.7498 309.08768 309.08768 24138.327 24138.327 -1914.8981 -1914.8981 Loop time of 42.2876 on 1 procs for 1000 steps with 2000 atoms Performance: 2.043 ns/day, 11.747 hours/ns, 23.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.19 | 42.19 | 42.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016106 | 0.016106 | 0.016106 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.072648 | 0.072648 | 0.072648 | 0.0 | 0.17 Other | | 0.008414 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.689922483808, Press = -1.87361488010711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8201.8843 -8201.8843 -8281.7498 -8281.7498 309.08768 309.08768 24138.327 24138.327 -1914.8981 -1914.8981 16000 -8199.1099 -8199.1099 -8280.654 -8280.654 315.58404 315.58404 24082.225 24082.225 2406.7461 2406.7461 Loop time of 44.9557 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.488 hours/ns, 22.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.855 | 44.855 | 44.855 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016597 | 0.016597 | 0.016597 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.075107 | 0.075107 | 0.075107 | 0.0 | 0.17 Other | | 0.008841 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.798551434127, Press = -9.8306480440804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8199.1099 -8199.1099 -8280.654 -8280.654 315.58404 315.58404 24082.225 24082.225 2406.7461 2406.7461 17000 -8202.5017 -8202.5017 -8283.4622 -8283.4622 313.32554 313.32554 24115.21 24115.21 -371.4364 -371.4364 Loop time of 42.2322 on 1 procs for 1000 steps with 2000 atoms Performance: 2.046 ns/day, 11.731 hours/ns, 23.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.134 | 42.134 | 42.134 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016231 | 0.016231 | 0.016231 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.072925 | 0.072925 | 0.072925 | 0.0 | 0.17 Other | | 0.008562 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.835488525801, Press = -1.14708255965739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8202.5017 -8202.5017 -8283.4622 -8283.4622 313.32554 313.32554 24115.21 24115.21 -371.4364 -371.4364 18000 -8200.2372 -8200.2372 -8281.4775 -8281.4775 314.40845 314.40845 24118.697 24118.697 -787.31115 -787.31115 Loop time of 42.5597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.030 ns/day, 11.822 hours/ns, 23.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.462 | 42.462 | 42.462 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.073113 | 0.073113 | 0.073113 | 0.0 | 0.17 Other | | 0.008677 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.916993805955, Press = -6.90740244205894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8200.2372 -8200.2372 -8281.4775 -8281.4775 314.40845 314.40845 24118.697 24118.697 -787.31115 -787.31115 19000 -8200.0851 -8200.0851 -8280.4458 -8280.4458 311.00444 311.00444 24104.055 24104.055 353.93074 353.93074 Loop time of 42.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 2.035 ns/day, 11.793 hours/ns, 23.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.358 | 42.358 | 42.358 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016243 | 0.016243 | 0.016243 | 0.0 | 0.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.072376 | 0.072376 | 0.072376 | 0.0 | 0.17 Other | | 0.008549 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.934491593887, Press = -4.95689219543469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8200.0851 -8200.0851 -8280.4458 -8280.4458 311.00444 311.00444 24104.055 24104.055 353.93074 353.93074 20000 -8203.0606 -8203.0606 -8281.9756 -8281.9756 305.40929 305.40929 24116.426 24116.426 -664.28983 -664.28983 Loop time of 44.2965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.950 ns/day, 12.305 hours/ns, 22.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.197 | 44.197 | 44.197 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.074347 | 0.074347 | 0.074347 | 0.0 | 0.17 Other | | 0.008869 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.896589302535, Press = -1.56196200220656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8203.0606 -8203.0606 -8281.9756 -8281.9756 305.40929 305.40929 24116.426 24116.426 -664.28983 -664.28983 21000 -8197.5244 -8197.5244 -8280.6622 -8280.6622 321.75158 321.75158 24107.044 24107.044 538.47672 538.47672 Loop time of 42.6797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.582 | 42.582 | 42.582 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.072896 | 0.072896 | 0.072896 | 0.0 | 0.17 Other | | 0.00853 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.879955728706, Press = -5.27523159244407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8197.5244 -8197.5244 -8280.6622 -8280.6622 321.75158 321.75158 24107.044 24107.044 538.47672 538.47672 22000 -8200.3056 -8200.3056 -8281.6554 -8281.6554 314.83238 314.83238 24099.315 24099.315 1136.6433 1136.6433 Loop time of 43.1664 on 1 procs for 1000 steps with 2000 atoms Performance: 2.002 ns/day, 11.991 hours/ns, 23.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.068 | 43.068 | 43.068 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.072988 | 0.072988 | 0.072988 | 0.0 | 0.17 Other | | 0.008655 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.980870580286, Press = -6.91892272358125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8200.3056 -8200.3056 -8281.6554 -8281.6554 314.83238 314.83238 24099.315 24099.315 1136.6433 1136.6433 23000 -8199.3751 -8199.3751 -8280.9228 -8280.9228 315.59801 315.59801 24123.03 24123.03 -1429.912 -1429.912 Loop time of 40.6885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.123 ns/day, 11.302 hours/ns, 24.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.593 | 40.593 | 40.593 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.071533 | 0.071533 | 0.071533 | 0.0 | 0.18 Other | | 0.008144 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.936189911816, Press = -1.21548384300529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8199.3751 -8199.3751 -8280.9228 -8280.9228 315.59801 315.59801 24123.03 24123.03 -1429.912 -1429.912 24000 -8196.3154 -8196.3154 -8279.373 -8279.373 321.44157 321.44157 24090.833 24090.833 1924.3869 1924.3869 Loop time of 41.9839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.058 ns/day, 11.662 hours/ns, 23.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.887 | 41.887 | 41.887 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016001 | 0.016001 | 0.016001 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.072251 | 0.072251 | 0.072251 | 0.0 | 0.17 Other | | 0.008415 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.939560729851, Press = -6.94435398451629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8196.3154 -8196.3154 -8279.373 -8279.373 321.44157 321.44157 24090.833 24090.833 1924.3869 1924.3869 25000 -8202.0025 -8202.0025 -8282.0648 -8282.0648 309.84953 309.84953 24136.375 24136.375 -2678.5019 -2678.5019 Loop time of 38.6376 on 1 procs for 1000 steps with 2000 atoms Performance: 2.236 ns/day, 10.733 hours/ns, 25.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.545 | 38.545 | 38.545 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06952 | 0.06952 | 0.06952 | 0.0 | 0.18 Other | | 0.007964 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.932343882667, Press = -2.25835455004871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8202.0025 -8202.0025 -8282.0648 -8282.0648 309.84953 309.84953 24136.375 24136.375 -2678.5019 -2678.5019 26000 -8199.0823 -8199.0823 -8280.8501 -8280.8501 316.44973 316.44973 24067.49 24067.49 4068.4423 4068.4423 Loop time of 39.4792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.966 hours/ns, 25.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.386 | 39.386 | 39.386 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015529 | 0.015529 | 0.015529 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06983 | 0.06983 | 0.06983 | 0.0 | 0.18 Other | | 0.008025 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.894934736368, Press = -2.73637805226245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8199.0823 -8199.0823 -8280.8501 -8280.8501 316.44973 316.44973 24067.49 24067.49 4068.4423 4068.4423 27000 -8201.542 -8201.542 -8282.6678 -8282.6678 313.96525 313.96525 24158.872 24158.872 -3714.2479 -3714.2479 Loop time of 38.687 on 1 procs for 1000 steps with 2000 atoms Performance: 2.233 ns/day, 10.746 hours/ns, 25.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.594 | 38.594 | 38.594 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 0.04 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.069572 | 0.069572 | 0.069572 | 0.0 | 0.18 Other | | 0.0079 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.802124822829, Press = -3.70067830533301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8201.542 -8201.542 -8282.6678 -8282.6678 313.96525 313.96525 24158.872 24158.872 -3714.2479 -3714.2479 28000 -8198.5718 -8198.5718 -8280.4988 -8280.4988 317.06597 317.06597 24082.672 24082.672 2113.5205 2113.5205 Loop time of 37.2562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.319 ns/day, 10.349 hours/ns, 26.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.165 | 37.165 | 37.165 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068362 | 0.068362 | 0.068362 | 0.0 | 0.18 Other | | 0.007729 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.810416461424, Press = -2.39259984976852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8198.5718 -8198.5718 -8280.4988 -8280.4988 317.06597 317.06597 24082.672 24082.672 2113.5205 2113.5205 29000 -8202.3403 -8202.3403 -8283.3953 -8283.3953 313.69111 313.69111 24127.176 24127.176 -1569.5491 -1569.5491 Loop time of 39.5311 on 1 procs for 1000 steps with 2000 atoms Performance: 2.186 ns/day, 10.981 hours/ns, 25.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.438 | 39.438 | 39.438 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.07003 | 0.07003 | 0.07003 | 0.0 | 0.18 Other | | 0.007965 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.74104156048, Press = -2.57814362672461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8202.3403 -8202.3403 -8283.3953 -8283.3953 313.69111 313.69111 24127.176 24127.176 -1569.5491 -1569.5491 30000 -8196.6797 -8196.6797 -8276.8255 -8276.8255 310.17261 310.17261 24097.09 24097.09 629.56375 629.56375 Loop time of 38.4615 on 1 procs for 1000 steps with 2000 atoms Performance: 2.246 ns/day, 10.684 hours/ns, 26.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.37 | 38.37 | 38.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015242 | 0.015242 | 0.015242 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068871 | 0.068871 | 0.068871 | 0.0 | 0.18 Other | | 0.007858 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.738076747004, Press = -4.00498201405831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8196.6797 -8196.6797 -8276.8255 -8276.8255 310.17261 310.17261 24097.09 24097.09 629.56375 629.56375 31000 -8201.0094 -8201.0094 -8281.2246 -8281.2246 310.44116 310.44116 24108.275 24108.275 -271.36 -271.36 Loop time of 39.2116 on 1 procs for 1000 steps with 2000 atoms Performance: 2.203 ns/day, 10.892 hours/ns, 25.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.118 | 39.118 | 39.118 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015342 | 0.015342 | 0.015342 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.069784 | 0.069784 | 0.069784 | 0.0 | 0.18 Other | | 0.007982 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.814856660948, Press = -1.01399023747339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8201.0094 -8201.0094 -8281.2246 -8281.2246 310.44116 310.44116 24108.275 24108.275 -271.36 -271.36 32000 -8194.8098 -8194.8098 -8278.2738 -8278.2738 323.01423 323.01423 24110.067 24110.067 -78.083992 -78.083992 Loop time of 39.0601 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.850 hours/ns, 25.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.968 | 38.968 | 38.968 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069289 | 0.069289 | 0.069289 | 0.0 | 0.18 Other | | 0.007914 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.86930987174, Press = -6.31667162044914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8194.8098 -8194.8098 -8278.2738 -8278.2738 323.01423 323.01423 24110.067 24110.067 -78.083992 -78.083992 33000 -8201.1739 -8201.1739 -8281.7628 -8281.7628 311.88756 311.88756 24105.169 24105.169 235.43084 235.43084 Loop time of 36.5554 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.466 | 36.466 | 36.466 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.067199 | 0.067199 | 0.067199 | 0.0 | 0.18 Other | | 0.007627 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.880534417192, Press = 0.182089670442323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8201.1739 -8201.1739 -8281.7628 -8281.7628 311.88756 311.88756 24105.169 24105.169 235.43084 235.43084 34000 -8197.1752 -8197.1752 -8280.6014 -8280.6014 322.86794 322.86794 24100.496 24100.496 337.48733 337.48733 Loop time of 38.1319 on 1 procs for 1000 steps with 2000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.04 | 38.04 | 38.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015103 | 0.015103 | 0.015103 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.068781 | 0.068781 | 0.068781 | 0.0 | 0.18 Other | | 0.007739 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.933453779054, Press = -2.79369535144721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8197.1752 -8197.1752 -8280.6014 -8280.6014 322.86794 322.86794 24100.496 24100.496 337.48733 337.48733 35000 -8202.2046 -8202.2046 -8281.6415 -8281.6415 307.42894 307.42894 24141.869 24141.869 -2361.2597 -2361.2597 Loop time of 39.4365 on 1 procs for 1000 steps with 2000 atoms Performance: 2.191 ns/day, 10.955 hours/ns, 25.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.341 | 39.341 | 39.341 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.071657 | 0.071657 | 0.071657 | 0.0 | 0.18 Other | | 0.007982 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.920537485557, Press = -1.4215229856003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8202.2046 -8202.2046 -8281.6415 -8281.6415 307.42894 307.42894 24141.869 24141.869 -2361.2597 -2361.2597 36000 -8201.5694 -8201.5694 -8280.7668 -8280.7668 306.50218 306.50218 24034.802 24034.802 6271.2982 6271.2982 Loop time of 37.4225 on 1 procs for 1000 steps with 2000 atoms Performance: 2.309 ns/day, 10.395 hours/ns, 26.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.331 | 37.331 | 37.331 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068265 | 0.068265 | 0.068265 | 0.0 | 0.18 Other | | 0.007699 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.866265286316, Press = -2.05259539122894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8201.5694 -8201.5694 -8280.7668 -8280.7668 306.50218 306.50218 24034.802 24034.802 6271.2982 6271.2982 37000 -8199.2973 -8199.2973 -8279.9276 -8279.9276 312.0478 312.0478 24169.339 24169.339 -5184.7733 -5184.7733 Loop time of 37.76 on 1 procs for 1000 steps with 2000 atoms Performance: 2.288 ns/day, 10.489 hours/ns, 26.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.669 | 37.669 | 37.669 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015137 | 0.015137 | 0.015137 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06847 | 0.06847 | 0.06847 | 0.0 | 0.18 Other | | 0.007748 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.77085479507, Press = -1.76351951820329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8199.2973 -8199.2973 -8279.9276 -8279.9276 312.0478 312.0478 24169.339 24169.339 -5184.7733 -5184.7733 38000 -8202.0665 -8202.0665 -8281.2763 -8281.2763 306.54982 306.54982 24082.19 24082.19 2180.4377 2180.4377 Loop time of 37.4283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.397 hours/ns, 26.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.337 | 37.337 | 37.337 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068506 | 0.068506 | 0.068506 | 0.0 | 0.18 Other | | 0.007705 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.785041266018, Press = -1.96027443880949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8202.0665 -8202.0665 -8281.2763 -8281.2763 306.54982 306.54982 24082.19 24082.19 2180.4377 2180.4377 39000 -8197.4624 -8197.4624 -8279.5143 -8279.5143 317.54929 317.54929 24129.256 24129.256 -1841.0258 -1841.0258 Loop time of 38.5625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.241 ns/day, 10.712 hours/ns, 25.932 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.47 | 38.47 | 38.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069557 | 0.069557 | 0.069557 | 0.0 | 0.18 Other | | 0.007791 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.738840556053, Press = -2.11624766897938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8197.4624 -8197.4624 -8279.5143 -8279.5143 317.54929 317.54929 24129.256 24129.256 -1841.0258 -1841.0258 40000 -8201.2966 -8201.2966 -8282.754 -8282.754 315.24854 315.24854 24096.166 24096.166 980.69674 980.69674 Loop time of 35.5821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.428 ns/day, 9.884 hours/ns, 28.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.493 | 35.493 | 35.493 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.067134 | 0.067134 | 0.067134 | 0.0 | 0.19 Other | | 0.007354 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.705046693896, Press = -1.38331558287507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8201.2966 -8201.2966 -8282.754 -8282.754 315.24854 315.24854 24096.166 24096.166 980.69674 980.69674 41000 -8198.6628 -8198.6628 -8281.269 -8281.269 319.69422 319.69422 24123.865 24123.865 -803.05099 -803.05099 Loop time of 36.415 on 1 procs for 1000 steps with 2000 atoms Performance: 2.373 ns/day, 10.115 hours/ns, 27.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.325 | 36.325 | 36.325 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067837 | 0.067837 | 0.067837 | 0.0 | 0.19 Other | | 0.007463 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.629497969055, Press = -2.20884632408927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8198.6628 -8198.6628 -8281.269 -8281.269 319.69422 319.69422 24123.865 24123.865 -803.05099 -803.05099 42000 -8202.3253 -8202.3253 -8282.9259 -8282.9259 311.93247 311.93247 24088.03 24088.03 1894.7136 1894.7136 Loop time of 36.9024 on 1 procs for 1000 steps with 2000 atoms Performance: 2.341 ns/day, 10.251 hours/ns, 27.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.812 | 36.812 | 36.812 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068105 | 0.068105 | 0.068105 | 0.0 | 0.18 Other | | 0.007525 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.594808547812, Press = 0.589123033943081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8202.3253 -8202.3253 -8282.9259 -8282.9259 311.93247 311.93247 24088.03 24088.03 1894.7136 1894.7136 43000 -8195.579 -8195.579 -8279.8119 -8279.8119 325.99003 325.99003 24129.402 24129.402 -1423.8091 -1423.8091 Loop time of 38.6114 on 1 procs for 1000 steps with 2000 atoms Performance: 2.238 ns/day, 10.725 hours/ns, 25.899 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.518 | 38.518 | 38.518 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069813 | 0.069813 | 0.069813 | 0.0 | 0.18 Other | | 0.007879 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.667588303554, Press = -3.01310533060425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8195.579 -8195.579 -8279.8119 -8279.8119 325.99003 325.99003 24129.402 24129.402 -1423.8091 -1423.8091 44000 -8200.0817 -8200.0817 -8279.0144 -8279.0144 305.47789 305.47789 24118.33 24118.33 -1442.0414 -1442.0414 Loop time of 38.2049 on 1 procs for 1000 steps with 2000 atoms Performance: 2.261 ns/day, 10.612 hours/ns, 26.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.113 | 38.113 | 38.113 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.069382 | 0.069382 | 0.069382 | 0.0 | 0.18 Other | | 0.007733 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.670921487755, Press = -0.118890924928904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8200.0817 -8200.0817 -8279.0144 -8279.0144 305.47789 305.47789 24118.33 24118.33 -1442.0414 -1442.0414 45000 -8201.0091 -8201.0091 -8279.7159 -8279.7159 304.6036 304.6036 24102.418 24102.418 702.74741 702.74741 Loop time of 36.5833 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.162 hours/ns, 27.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.493 | 36.493 | 36.493 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067861 | 0.067861 | 0.067861 | 0.0 | 0.19 Other | | 0.00742 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.666694499063, Press = -2.33731211891038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8201.0091 -8201.0091 -8279.7159 -8279.7159 304.6036 304.6036 24102.418 24102.418 702.74741 702.74741 46000 -8199.7619 -8199.7619 -8282.0775 -8282.0775 318.57 318.57 24125.043 24125.043 -1158.7375 -1158.7375 Loop time of 35.8504 on 1 procs for 1000 steps with 2000 atoms Performance: 2.410 ns/day, 9.958 hours/ns, 27.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.761 | 35.761 | 35.761 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014615 | 0.014615 | 0.014615 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067495 | 0.067495 | 0.067495 | 0.0 | 0.19 Other | | 0.007347 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.616510132374, Press = -0.785851984991297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8199.7619 -8199.7619 -8282.0775 -8282.0775 318.57 318.57 24125.043 24125.043 -1158.7375 -1158.7375 47000 -8200.0896 -8200.0896 -8280.0986 -8280.0986 309.64325 309.64325 24087.509 24087.509 1793.2261 1793.2261 Loop time of 36.7261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.353 ns/day, 10.202 hours/ns, 27.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.635 | 36.635 | 36.635 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068444 | 0.068444 | 0.068444 | 0.0 | 0.19 Other | | 0.007476 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.624744098295, Press = -3.75586181581357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8200.0896 -8200.0896 -8280.0986 -8280.0986 309.64325 309.64325 24087.509 24087.509 1793.2261 1793.2261 48000 -8198.3949 -8198.3949 -8279.61 -8279.61 314.31072 314.31072 24125.687 24125.687 -1428.192 -1428.192 Loop time of 35.6638 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.907 hours/ns, 28.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.575 | 35.575 | 35.575 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014515 | 0.014515 | 0.014515 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.066947 | 0.066947 | 0.066947 | 0.0 | 0.19 Other | | 0.007278 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.588135622315, Press = -0.0228647120919407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8198.3949 -8198.3949 -8279.61 -8279.61 314.31072 314.31072 24125.687 24125.687 -1428.192 -1428.192 49000 -8202.6366 -8202.6366 -8280.8519 -8280.8519 302.7012 302.7012 24081.668 24081.668 2018.074 2018.074 Loop time of 37.8441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.752 | 37.752 | 37.752 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069171 | 0.069171 | 0.069171 | 0.0 | 0.18 Other | | 0.007658 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.5987544053, Press = -1.63706613881545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8202.6366 -8202.6366 -8280.8519 -8280.8519 302.7012 302.7012 24081.668 24081.668 2018.074 2018.074 50000 -8198.9819 -8198.9819 -8279.9192 -8279.9192 313.23594 313.23594 24134.372 24134.372 -2430.1826 -2430.1826 Loop time of 36.6823 on 1 procs for 1000 steps with 2000 atoms Performance: 2.355 ns/day, 10.190 hours/ns, 27.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.592 | 36.592 | 36.592 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068152 | 0.068152 | 0.068152 | 0.0 | 0.19 Other | | 0.007421 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.556247785797, Press = -1.36406481819734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8198.9819 -8198.9819 -8279.9192 -8279.9192 313.23594 313.23594 24134.372 24134.372 -2430.1826 -2430.1826 51000 -8200.3418 -8200.3418 -8280.7673 -8280.7673 311.255 311.255 24081.363 24081.363 2072.9069 2072.9069 Loop time of 36.3923 on 1 procs for 1000 steps with 2000 atoms Performance: 2.374 ns/day, 10.109 hours/ns, 27.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.302 | 36.302 | 36.302 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068023 | 0.068023 | 0.068023 | 0.0 | 0.19 Other | | 0.0074 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.531408456475, Press = -0.898665808302439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8200.3418 -8200.3418 -8280.7673 -8280.7673 311.255 311.255 24081.363 24081.363 2072.9069 2072.9069 52000 -8198.8747 -8198.8747 -8279.9661 -8279.9661 313.83236 313.83236 24138.857 24138.857 -2602.0296 -2602.0296 Loop time of 35.7225 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.633 | 35.633 | 35.633 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.067286 | 0.067286 | 0.067286 | 0.0 | 0.19 Other | | 0.007217 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.528068883773, Press = -1.88470646110011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8198.8747 -8198.8747 -8279.9661 -8279.9661 313.83236 313.83236 24138.857 24138.857 -2602.0296 -2602.0296 53000 -8201.5141 -8201.5141 -8282.0915 -8282.0915 311.84283 311.84283 24079.681 24079.681 2890.4845 2890.4845 Loop time of 35.9706 on 1 procs for 1000 steps with 2000 atoms Performance: 2.402 ns/day, 9.992 hours/ns, 27.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.881 | 35.881 | 35.881 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014598 | 0.014598 | 0.014598 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.067365 | 0.067365 | 0.067365 | 0.0 | 0.19 Other | | 0.007308 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.528677496991, Press = -0.646308400369165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8201.5141 -8201.5141 -8282.0915 -8282.0915 311.84283 311.84283 24079.681 24079.681 2890.4845 2890.4845 54000 -8198.5036 -8198.5036 -8279.7774 -8279.7774 314.53803 314.53803 24127.98 24127.98 -1268.2512 -1268.2512 Loop time of 35.3341 on 1 procs for 1000 steps with 2000 atoms Performance: 2.445 ns/day, 9.815 hours/ns, 28.301 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.245 | 35.245 | 35.245 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014554 | 0.014554 | 0.014554 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.066913 | 0.066913 | 0.066913 | 0.0 | 0.19 Other | | 0.007238 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.583043417017, Press = -2.31364194971872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8198.5036 -8198.5036 -8279.7774 -8279.7774 314.53803 314.53803 24127.98 24127.98 -1268.2512 -1268.2512 55000 -8199.5113 -8199.5113 -8278.6437 -8278.6437 306.25076 306.25076 24107.887 24107.887 -352.88156 -352.88156 Loop time of 36.1052 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.029 hours/ns, 27.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.015 | 36.015 | 36.015 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014682 | 0.014682 | 0.014682 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067851 | 0.067851 | 0.067851 | 0.0 | 0.19 Other | | 0.007348 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.580893554578, Press = 0.378955053003625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8199.5113 -8199.5113 -8278.6437 -8278.6437 306.25076 306.25076 24107.887 24107.887 -352.88156 -352.88156 56000 -8198.4552 -8198.4552 -8282.468 -8282.468 325.13832 325.13832 24092.94 24092.94 1889.1039 1889.1039 Loop time of 36.2377 on 1 procs for 1000 steps with 2000 atoms Performance: 2.384 ns/day, 10.066 hours/ns, 27.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.147 | 36.147 | 36.147 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068292 | 0.068292 | 0.068292 | 0.0 | 0.19 Other | | 0.007467 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.572229650827, Press = -2.71850324220914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8198.4552 -8198.4552 -8282.468 -8282.468 325.13832 325.13832 24092.94 24092.94 1889.1039 1889.1039 57000 -8196.4561 -8196.4561 -8278.9357 -8278.9357 319.20456 319.20456 24115.562 24115.562 -162.57802 -162.57802 Loop time of 36.5001 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.139 hours/ns, 27.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.41 | 36.41 | 36.41 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06795 | 0.06795 | 0.06795 | 0.0 | 0.19 Other | | 0.007471 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.550497726855, Press = 0.0891267204722645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8196.4561 -8196.4561 -8278.9357 -8278.9357 319.20456 319.20456 24115.562 24115.562 -162.57802 -162.57802 58000 -8200.8381 -8200.8381 -8281.4116 -8281.4116 311.82796 311.82796 24095.399 24095.399 1069.8749 1069.8749 Loop time of 35.6888 on 1 procs for 1000 steps with 2000 atoms Performance: 2.421 ns/day, 9.914 hours/ns, 28.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.599 | 35.599 | 35.599 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067552 | 0.067552 | 0.067552 | 0.0 | 0.19 Other | | 0.007323 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.580157001531, Press = -1.97603315881957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8200.8381 -8200.8381 -8281.4116 -8281.4116 311.82796 311.82796 24095.399 24095.399 1069.8749 1069.8749 59000 -8196.4596 -8196.4596 -8280.1622 -8280.1622 323.93742 323.93742 24138.492 24138.492 -1965.7322 -1965.7322 Loop time of 35.2238 on 1 procs for 1000 steps with 2000 atoms Performance: 2.453 ns/day, 9.784 hours/ns, 28.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.135 | 35.135 | 35.135 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067009 | 0.067009 | 0.067009 | 0.0 | 0.19 Other | | 0.007233 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.621558810781, Press = -0.36097037522015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8196.4596 -8196.4596 -8280.1622 -8280.1622 323.93742 323.93742 24138.492 24138.492 -1965.7322 -1965.7322 60000 -8201.2121 -8201.2121 -8282.5366 -8282.5366 314.734 314.734 24084.535 24084.535 2017.802 2017.802 Loop time of 35.9046 on 1 procs for 1000 steps with 2000 atoms Performance: 2.406 ns/day, 9.974 hours/ns, 27.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.815 | 35.815 | 35.815 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067499 | 0.067499 | 0.067499 | 0.0 | 0.19 Other | | 0.007435 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.656464779479, Press = -1.04573285026466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8201.2121 -8201.2121 -8282.5366 -8282.5366 314.734 314.734 24084.535 24084.535 2017.802 2017.802 61000 -8201.6757 -8201.6757 -8281.4982 -8281.4982 308.92146 308.92146 24137.895 24137.895 -2325.1952 -2325.1952 Loop time of 36.6275 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.174 hours/ns, 27.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.537 | 36.537 | 36.537 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068054 | 0.068054 | 0.068054 | 0.0 | 0.19 Other | | 0.007492 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.667637517626, Press = -0.733425154475609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8201.6757 -8201.6757 -8281.4982 -8281.4982 308.92146 308.92146 24137.895 24137.895 -2325.1952 -2325.1952 62000 -8199.8226 -8199.8226 -8281.6453 -8281.6453 316.66245 316.66245 24089.288 24089.288 1659.5809 1659.5809 Loop time of 36.3939 on 1 procs for 1000 steps with 2000 atoms Performance: 2.374 ns/day, 10.109 hours/ns, 27.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.304 | 36.304 | 36.304 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068074 | 0.068074 | 0.068074 | 0.0 | 0.19 Other | | 0.00748 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.643218768602, Press = -0.743944712935857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8199.8226 -8199.8226 -8281.6453 -8281.6453 316.66245 316.66245 24089.288 24089.288 1659.5809 1659.5809 63000 -8201.6077 -8201.6077 -8282.0441 -8282.0441 311.29707 311.29707 24132.077 24132.077 -1849.2275 -1849.2275 Loop time of 37.96 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.544 hours/ns, 26.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.868 | 37.868 | 37.868 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069615 | 0.069615 | 0.069615 | 0.0 | 0.18 Other | | 0.007762 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.63609858222, Press = -0.958437981264658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8201.6077 -8201.6077 -8282.0441 -8282.0441 311.29707 311.29707 24132.077 24132.077 -1849.2275 -1849.2275 64000 -8201.9226 -8201.9226 -8281.9266 -8281.9266 309.62384 309.62384 24112.45 24112.45 126.77009 126.77009 Loop time of 35.9258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.405 ns/day, 9.979 hours/ns, 27.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.836 | 35.836 | 35.836 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067769 | 0.067769 | 0.067769 | 0.0 | 0.19 Other | | 0.007343 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.619058511139, Press = -1.98673462249507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8201.9226 -8201.9226 -8281.9266 -8281.9266 309.62384 309.62384 24112.45 24112.45 126.77009 126.77009 65000 -8197.6328 -8197.6328 -8280.6163 -8280.6163 321.15468 321.15468 24114.882 24114.882 -260.50105 -260.50105 Loop time of 35.3282 on 1 procs for 1000 steps with 2000 atoms Performance: 2.446 ns/day, 9.813 hours/ns, 28.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.239 | 35.239 | 35.239 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.067265 | 0.067265 | 0.067265 | 0.0 | 0.19 Other | | 0.007208 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.666214341808, Press = 0.0671115219754461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8197.6328 -8197.6328 -8280.6163 -8280.6163 321.15468 321.15468 24114.882 24114.882 -260.50105 -260.50105 66000 -8198.6123 -8198.6123 -8280.4229 -8280.4229 316.61526 316.61526 24107.958 24107.958 96.729186 96.729186 Loop time of 36.5992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.166 hours/ns, 27.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.509 | 36.509 | 36.509 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06819 | 0.06819 | 0.06819 | 0.0 | 0.19 Other | | 0.007556 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.670421977663, Press = -1.53492667983972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8198.6123 -8198.6123 -8280.4229 -8280.4229 316.61526 316.61526 24107.958 24107.958 96.729186 96.729186 67000 -8201.9056 -8201.9056 -8281.0281 -8281.0281 306.21235 306.21235 24130.981 24130.981 -1225.7244 -1225.7244 Loop time of 35.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 2.403 ns/day, 9.987 hours/ns, 27.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.862 | 35.862 | 35.862 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014674 | 0.014674 | 0.014674 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067914 | 0.067914 | 0.067914 | 0.0 | 0.19 Other | | 0.007377 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.673653372965, Press = 0.0587414616097875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8201.9056 -8201.9056 -8281.0281 -8281.0281 306.21235 306.21235 24130.981 24130.981 -1225.7244 -1225.7244 68000 -8200.1307 -8200.1307 -8280.8276 -8280.8276 312.30538 312.30538 24047.193 24047.193 4914.2379 4914.2379 Loop time of 35.4339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.438 ns/day, 9.843 hours/ns, 28.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.345 | 35.345 | 35.345 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067331 | 0.067331 | 0.067331 | 0.0 | 0.19 Other | | 0.007319 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.65370075628, Press = -1.80287336059334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8200.1307 -8200.1307 -8280.8276 -8280.8276 312.30538 312.30538 24047.193 24047.193 4914.2379 4914.2379 69000 -8202.4835 -8202.4835 -8282.2036 -8282.2036 308.52513 308.52513 24139.506 24139.506 -2466.7279 -2466.7279 Loop time of 35.412 on 1 procs for 1000 steps with 2000 atoms Performance: 2.440 ns/day, 9.837 hours/ns, 28.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.323 | 35.323 | 35.323 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.067049 | 0.067049 | 0.067049 | 0.0 | 0.19 Other | | 0.007368 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.592539227252, Press = -0.511007877179395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8202.4835 -8202.4835 -8282.2036 -8282.2036 308.52513 308.52513 24139.506 24139.506 -2466.7279 -2466.7279 70000 -8201.4769 -8201.4769 -8279.2298 -8279.2298 300.91179 300.91179 24081.199 24081.199 2500.5928 2500.5928 Loop time of 35.9297 on 1 procs for 1000 steps with 2000 atoms Performance: 2.405 ns/day, 9.980 hours/ns, 27.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.84 | 35.84 | 35.84 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067617 | 0.067617 | 0.067617 | 0.0 | 0.19 Other | | 0.007513 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.572969236383, Press = -0.82802079776923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8201.4769 -8201.4769 -8279.2298 -8279.2298 300.91179 300.91179 24081.199 24081.199 2500.5928 2500.5928 71000 -8198.9226 -8198.9226 -8281.1172 -8281.1172 318.10147 318.10147 24128.117 24128.117 -1397.7122 -1397.7122 Loop time of 36.1502 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.042 hours/ns, 27.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.06 | 36.06 | 36.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.067657 | 0.067657 | 0.067657 | 0.0 | 0.19 Other | | 0.007497 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.556317931528, Press = -0.611231718353795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8198.9226 -8198.9226 -8281.1172 -8281.1172 318.10147 318.10147 24128.117 24128.117 -1397.7122 -1397.7122 72000 -8198.7751 -8198.7751 -8278.566 -8278.566 308.79879 308.79879 24112.463 24112.463 -410.00698 -410.00698 Loop time of 36.7486 on 1 procs for 1000 steps with 2000 atoms Performance: 2.351 ns/day, 10.208 hours/ns, 27.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.656 | 36.656 | 36.656 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01539 | 0.01539 | 0.01539 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069396 | 0.069396 | 0.069396 | 0.0 | 0.19 Other | | 0.007851 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.602589688637, Press = -1.64182033819988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8198.7751 -8198.7751 -8278.566 -8278.566 308.79879 308.79879 24112.463 24112.463 -410.00698 -410.00698 73000 -8198.8173 -8198.8173 -8280.047 -8280.047 314.36726 314.36726 24141.928 24141.928 -2471.9802 -2471.9802 Loop time of 36.576 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.483 | 36.483 | 36.483 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069683 | 0.069683 | 0.069683 | 0.0 | 0.19 Other | | 0.00801 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.599675759499, Press = 0.863712393429034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8198.8173 -8198.8173 -8280.047 -8280.047 314.36726 314.36726 24141.928 24141.928 -2471.9802 -2471.9802 74000 -8200.2591 -8200.2591 -8281.9128 -8281.9128 316.00828 316.00828 24082.498 24082.498 2308.2212 2308.2212 Loop time of 36.4108 on 1 procs for 1000 steps with 2000 atoms Performance: 2.373 ns/day, 10.114 hours/ns, 27.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.319 | 36.319 | 36.319 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01537 | 0.01537 | 0.01537 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069005 | 0.069005 | 0.069005 | 0.0 | 0.19 Other | | 0.007863 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.640134075479, Press = -1.66694080231121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8200.2591 -8200.2591 -8281.9128 -8281.9128 316.00828 316.00828 24082.498 24082.498 2308.2212 2308.2212 75000 -8198.3845 -8198.3845 -8277.6707 -8277.6707 306.84583 306.84583 24125.358 24125.358 -1999.9925 -1999.9925 Loop time of 36.0572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.016 hours/ns, 27.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.965 | 35.965 | 35.965 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069202 | 0.069202 | 0.069202 | 0.0 | 0.19 Other | | 0.007978 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.628388134123, Press = -0.800333899036006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8198.3845 -8198.3845 -8277.6707 -8277.6707 306.84583 306.84583 24125.358 24125.358 -1999.9925 -1999.9925 76000 -8202.3511 -8202.3511 -8283.9282 -8283.9282 315.71168 315.71168 24099.798 24099.798 773.06855 773.06855 Loop time of 35.6495 on 1 procs for 1000 steps with 2000 atoms Performance: 2.424 ns/day, 9.903 hours/ns, 28.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.559 | 35.559 | 35.559 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068249 | 0.068249 | 0.068249 | 0.0 | 0.19 Other | | 0.007581 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.633111987909, Press = -0.428762257074209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8202.3511 -8202.3511 -8283.9282 -8283.9282 315.71168 315.71168 24099.798 24099.798 773.06855 773.06855 77000 -8197.69 -8197.69 -8279.8203 -8279.8203 317.85291 317.85291 24138.863 24138.863 -2103.1093 -2103.1093 Loop time of 36.6399 on 1 procs for 1000 steps with 2000 atoms Performance: 2.358 ns/day, 10.178 hours/ns, 27.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.548 | 36.548 | 36.548 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.068889 | 0.068889 | 0.068889 | 0.0 | 0.19 Other | | 0.007859 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.612969101421, Press = -1.51462699272734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8197.69 -8197.69 -8279.8203 -8279.8203 317.85291 317.85291 24138.863 24138.863 -2103.1093 -2103.1093 78000 -8202.5427 -8202.5427 -8282.4715 -8282.4715 309.33262 309.33262 24058.463 24058.463 4710.5741 4710.5741 Loop time of 36.4698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.369 ns/day, 10.130 hours/ns, 27.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.378 | 36.378 | 36.378 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068769 | 0.068769 | 0.068769 | 0.0 | 0.19 Other | | 0.007866 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.587646089305, Press = 0.272087262969625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8202.5427 -8202.5427 -8282.4715 -8282.4715 309.33262 309.33262 24058.463 24058.463 4710.5741 4710.5741 79000 -8197.5472 -8197.5472 -8279.004 -8279.004 315.24643 315.24643 24130.37 24130.37 -2082.8847 -2082.8847 Loop time of 35.865 on 1 procs for 1000 steps with 2000 atoms Performance: 2.409 ns/day, 9.962 hours/ns, 27.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.774 | 35.774 | 35.774 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068 | 0.068 | 0.068 | 0.0 | 0.19 Other | | 0.007621 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.578179436019, Press = -1.50828428481505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8197.5472 -8197.5472 -8279.004 -8279.004 315.24643 315.24643 24130.37 24130.37 -2082.8847 -2082.8847 80000 -8200.1731 -8200.1731 -8282.8479 -8282.8479 319.95979 319.95979 24100.529 24100.529 1079.2425 1079.2425 Loop time of 35.7644 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.935 hours/ns, 27.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.673 | 35.673 | 35.673 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.068762 | 0.068762 | 0.068762 | 0.0 | 0.19 Other | | 0.007755 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.569148063055, Press = -0.252657739631453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8200.1731 -8200.1731 -8282.8479 -8282.8479 319.95979 319.95979 24100.529 24100.529 1079.2425 1079.2425 81000 -8200.1817 -8200.1817 -8279.7488 -8279.7488 307.93285 307.93285 24098.579 24098.579 1133.6628 1133.6628 Loop time of 35.7544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.932 hours/ns, 27.969 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.663 | 35.663 | 35.663 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068602 | 0.068602 | 0.068602 | 0.0 | 0.19 Other | | 0.007656 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.58506162843, Press = -0.608055434587427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8200.1817 -8200.1817 -8279.7488 -8279.7488 307.93285 307.93285 24098.579 24098.579 1133.6628 1133.6628 82000 -8197.2738 -8197.2738 -8279.6047 -8279.6047 318.62913 318.62913 24106.285 24106.285 219.75684 219.75684 Loop time of 36.4475 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.124 hours/ns, 27.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.355 | 36.355 | 36.355 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069506 | 0.069506 | 0.069506 | 0.0 | 0.19 Other | | 0.007859 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.591629753284, Press = -0.626270016082311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8197.2738 -8197.2738 -8279.6047 -8279.6047 318.62913 318.62913 24106.285 24106.285 219.75684 219.75684 83000 -8201.9695 -8201.9695 -8282.2552 -8282.2552 310.71409 310.71409 24106.015 24106.015 977.18127 977.18127 Loop time of 36.3418 on 1 procs for 1000 steps with 2000 atoms Performance: 2.377 ns/day, 10.095 hours/ns, 27.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.249 | 36.249 | 36.249 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.0696 | 0.0696 | 0.0696 | 0.0 | 0.19 Other | | 0.007804 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.621033749667, Press = -0.295159830338009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8201.9695 -8201.9695 -8282.2552 -8282.2552 310.71409 310.71409 24106.015 24106.015 977.18127 977.18127 84000 -8202.6274 -8202.6274 -8283.3075 -8283.3075 312.24055 312.24055 24122.31 24122.31 -624.23824 -624.23824 Loop time of 35.8102 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.719 | 35.719 | 35.719 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 0.04 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.068862 | 0.068862 | 0.068862 | 0.0 | 0.19 Other | | 0.007735 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.615924191363, Press = -0.913965306932043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8202.6274 -8202.6274 -8283.3075 -8283.3075 312.24055 312.24055 24122.31 24122.31 -624.23824 -624.23824 85000 -8199.5732 -8199.5732 -8280.5092 -8280.5092 313.23063 313.23063 24118.999 24118.999 -1040.8386 -1040.8386 Loop time of 36.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.018 hours/ns, 27.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.971 | 35.971 | 35.971 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069155 | 0.069155 | 0.069155 | 0.0 | 0.19 Other | | 0.007744 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.570311191492, Press = -0.125271868204922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8199.5732 -8199.5732 -8280.5092 -8280.5092 313.23063 313.23063 24118.999 24118.999 -1040.8386 -1040.8386 86000 -8202.6051 -8202.6051 -8283.1864 -8283.1864 311.85785 311.85785 24116.338 24116.338 -790.3981 -790.3981 Loop time of 36.4323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.372 ns/day, 10.120 hours/ns, 27.448 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.34 | 36.34 | 36.34 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069371 | 0.069371 | 0.069371 | 0.0 | 0.19 Other | | 0.007813 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.550845373194, Press = -1.32228756548572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8202.6051 -8202.6051 -8283.1864 -8283.1864 311.85785 311.85785 24116.338 24116.338 -790.3981 -790.3981 87000 -8199.5644 -8199.5644 -8280.5264 -8280.5264 313.33124 313.33124 24094.682 24094.682 1277.5804 1277.5804 Loop time of 35.6379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.424 ns/day, 9.899 hours/ns, 28.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.546 | 35.546 | 35.546 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068969 | 0.068969 | 0.068969 | 0.0 | 0.19 Other | | 0.007744 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.548710409275, Press = 0.645888258383969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8199.5644 -8199.5644 -8280.5264 -8280.5264 313.33124 313.33124 24094.682 24094.682 1277.5804 1277.5804 88000 -8201.1159 -8201.1159 -8282.1465 -8282.1465 313.59672 313.59672 24114.302 24114.302 -607.74207 -607.74207 Loop time of 36.8795 on 1 procs for 1000 steps with 2000 atoms Performance: 2.343 ns/day, 10.244 hours/ns, 27.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.786 | 36.786 | 36.786 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01531 | 0.01531 | 0.01531 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.069728 | 0.069728 | 0.069728 | 0.0 | 0.19 Other | | 0.008024 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.552734511202, Press = -1.08436300226008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8201.1159 -8201.1159 -8282.1465 -8282.1465 313.59672 313.59672 24114.302 24114.302 -607.74207 -607.74207 89000 -8200.9209 -8200.9209 -8279.4188 -8279.4188 303.79489 303.79489 24129.44 24129.44 -2184.2108 -2184.2108 Loop time of 35.8853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.408 ns/day, 9.968 hours/ns, 27.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.793 | 35.793 | 35.793 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.06882 | 0.06882 | 0.06882 | 0.0 | 0.19 Other | | 0.007846 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.519677643528, Press = -0.773634441002928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8200.9209 -8200.9209 -8279.4188 -8279.4188 303.79489 303.79489 24129.44 24129.44 -2184.2108 -2184.2108 90000 -8202.1232 -8202.1232 -8282.6331 -8282.6331 311.5817 311.5817 24048.586 24048.586 4744.1806 4744.1806 Loop time of 35.6087 on 1 procs for 1000 steps with 2000 atoms Performance: 2.426 ns/day, 9.891 hours/ns, 28.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.517 | 35.517 | 35.517 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015065 | 0.015065 | 0.015065 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068515 | 0.068515 | 0.068515 | 0.0 | 0.19 Other | | 0.00771 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.504498282142, Press = 0.226710362125083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8202.1232 -8202.1232 -8282.6331 -8282.6331 311.5817 311.5817 24048.586 24048.586 4744.1806 4744.1806 91000 -8198.8491 -8198.8491 -8277.6008 -8277.6008 304.7775 304.7775 24141.769 24141.769 -3260.0016 -3260.0016 Loop time of 35.3181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.446 ns/day, 9.811 hours/ns, 28.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.227 | 35.227 | 35.227 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068361 | 0.068361 | 0.068361 | 0.0 | 0.19 Other | | 0.007651 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.490941028834, Press = -0.91122429892532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8198.8491 -8198.8491 -8277.6008 -8277.6008 304.7775 304.7775 24141.769 24141.769 -3260.0016 -3260.0016 92000 -8200.1784 -8200.1784 -8281.779 -8281.779 315.80282 315.80282 24103.482 24103.482 706.82916 706.82916 Loop time of 36.3544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.377 ns/day, 10.098 hours/ns, 27.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.262 | 36.262 | 36.262 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015196 | 0.015196 | 0.015196 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069549 | 0.069549 | 0.069549 | 0.0 | 0.19 Other | | 0.00792 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.516520903741, Press = -0.211932023372105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8200.1784 -8200.1784 -8281.779 -8281.779 315.80282 315.80282 24103.482 24103.482 706.82916 706.82916 93000 -8194.3949 -8194.3949 -8277.6142 -8277.6142 322.06733 322.06733 24103.793 24103.793 232.27335 232.27335 Loop time of 36.3086 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.086 hours/ns, 27.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.216 | 36.216 | 36.216 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 0.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.069341 | 0.069341 | 0.069341 | 0.0 | 0.19 Other | | 0.007794 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.524545031342, Press = -0.686383393246916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8194.3949 -8194.3949 -8277.6142 -8277.6142 322.06733 322.06733 24103.793 24103.793 232.27335 232.27335 94000 -8201.6867 -8201.6867 -8283.3916 -8283.3916 316.20639 316.20639 24117.267 24117.267 -498.13623 -498.13623 Loop time of 35.2754 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.799 hours/ns, 28.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.185 | 35.185 | 35.185 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068192 | 0.068192 | 0.068192 | 0.0 | 0.19 Other | | 0.007656 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.542167488466, Press = -0.396990339473954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8201.6867 -8201.6867 -8283.3916 -8283.3916 316.20639 316.20639 24117.267 24117.267 -498.13623 -498.13623 95000 -8199.6905 -8199.6905 -8280.3517 -8280.3517 312.16733 312.16733 24110.591 24110.591 -490.58607 -490.58607 Loop time of 35.5363 on 1 procs for 1000 steps with 2000 atoms Performance: 2.431 ns/day, 9.871 hours/ns, 28.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.445 | 35.445 | 35.445 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015088 | 0.015088 | 0.015088 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068792 | 0.068792 | 0.068792 | 0.0 | 0.19 Other | | 0.00768 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.558596616293, Press = -0.881623254248992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8199.6905 -8199.6905 -8280.3517 -8280.3517 312.16733 312.16733 24110.591 24110.591 -490.58607 -490.58607 96000 -8201.3017 -8201.3017 -8280.0269 -8280.0269 304.67441 304.67441 24114.947 24114.947 -723.71123 -723.71123 Loop time of 36.446 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.124 hours/ns, 27.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.354 | 36.354 | 36.354 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069324 | 0.069324 | 0.069324 | 0.0 | 0.19 Other | | 0.007829 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.578889077024, Press = -0.580066586677181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8201.3017 -8201.3017 -8280.0269 -8280.0269 304.67441 304.67441 24114.947 24114.947 -723.71123 -723.71123 97000 -8199.6507 -8199.6507 -8282.494 -8282.494 320.61193 320.61193 24089.072 24089.072 1480.3557 1480.3557 Loop time of 35.7938 on 1 procs for 1000 steps with 2000 atoms Performance: 2.414 ns/day, 9.943 hours/ns, 27.938 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.702 | 35.702 | 35.702 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068634 | 0.068634 | 0.068634 | 0.0 | 0.19 Other | | 0.007762 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.577350570955, Press = -0.288210648242794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8199.6507 -8199.6507 -8282.494 -8282.494 320.61193 320.61193 24089.072 24089.072 1480.3557 1480.3557 98000 -8199.2397 -8199.2397 -8280.5255 -8280.5255 314.58418 314.58418 24140.073 24140.073 -2866.8513 -2866.8513 Loop time of 35.694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.421 ns/day, 9.915 hours/ns, 28.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.603 | 35.603 | 35.603 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.068207 | 0.068207 | 0.068207 | 0.0 | 0.19 Other | | 0.007706 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.544183054602, Press = -0.952694941379624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8199.2397 -8199.2397 -8280.5255 -8280.5255 314.58418 314.58418 24140.073 24140.073 -2866.8513 -2866.8513 99000 -8202.7649 -8202.7649 -8282.1981 -8282.1981 307.41483 307.41483 24070.832 24070.832 3040.1476 3040.1476 Loop time of 36.4527 on 1 procs for 1000 steps with 2000 atoms Performance: 2.370 ns/day, 10.126 hours/ns, 27.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.361 | 36.361 | 36.361 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068776 | 0.068776 | 0.068776 | 0.0 | 0.19 Other | | 0.00771 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.517744976752, Press = -0.230629704557537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8202.7649 -8202.7649 -8282.1981 -8282.1981 307.41483 307.41483 24070.832 24070.832 3040.1476 3040.1476 100000 -8200.2748 -8200.2748 -8281.0739 -8281.0739 312.70102 312.70102 24127.817 24127.817 -1789.6422 -1789.6422 Loop time of 35.9017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.407 ns/day, 9.973 hours/ns, 27.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.811 | 35.811 | 35.811 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.067799 | 0.067799 | 0.067799 | 0.0 | 0.19 Other | | 0.007687 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.514234749089, Press = -0.941008014907557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8200.2748 -8200.2748 -8281.0739 -8281.0739 312.70102 312.70102 24127.817 24127.817 -1789.6422 -1789.6422 101000 -8197.4591 -8197.4591 -8279.3299 -8279.3299 316.84823 316.84823 24086.001 24086.001 1581.3713 1581.3713 Loop time of 35.3571 on 1 procs for 1000 steps with 2000 atoms Performance: 2.444 ns/day, 9.821 hours/ns, 28.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.267 | 35.267 | 35.267 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.067584 | 0.067584 | 0.067584 | 0.0 | 0.19 Other | | 0.007559 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.518846316367, Press = -0.287309659836592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8197.4591 -8197.4591 -8279.3299 -8279.3299 316.84823 316.84823 24086.001 24086.001 1581.3713 1581.3713 102000 -8200.1716 -8200.1716 -8280.8101 -8280.8101 312.0792 312.0792 24146.927 24146.927 -3489.0194 -3489.0194 Loop time of 35.5899 on 1 procs for 1000 steps with 2000 atoms Performance: 2.428 ns/day, 9.886 hours/ns, 28.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.5 | 35.5 | 35.5 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.067665 | 0.067665 | 0.067665 | 0.0 | 0.19 Other | | 0.007656 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.551917986885, Press = -1.48625935948476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8200.1716 -8200.1716 -8280.8101 -8280.8101 312.0792 312.0792 24146.927 24146.927 -3489.0194 -3489.0194 103000 -8197.7021 -8197.7021 -8280.8537 -8280.8537 321.80548 321.80548 24090.003 24090.003 1520.6852 1520.6852 Loop time of 37.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 2.304 ns/day, 10.418 hours/ns, 26.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.411 | 37.411 | 37.411 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.06972 | 0.06972 | 0.06972 | 0.0 | 0.19 Other | | 0.007874 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.552207762429, Press = 0.219238560823279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8197.7021 -8197.7021 -8280.8537 -8280.8537 321.80548 321.80548 24090.003 24090.003 1520.6852 1520.6852 104000 -8204.6257 -8204.6257 -8283.2681 -8283.2681 304.354 304.354 24100.086 24100.086 639.28276 639.28276 Loop time of 36.801 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.223 hours/ns, 27.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.708 | 36.708 | 36.708 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069336 | 0.069336 | 0.069336 | 0.0 | 0.19 Other | | 0.007826 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.525174878488, Press = -0.848707885088192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8204.6257 -8204.6257 -8283.2681 -8283.2681 304.354 304.354 24100.086 24100.086 639.28276 639.28276 105000 -8199.7434 -8199.7434 -8281.0627 -8281.0627 314.71415 314.71415 24106.719 24106.719 113.58208 113.58208 Loop time of 35.9166 on 1 procs for 1000 steps with 2000 atoms Performance: 2.406 ns/day, 9.977 hours/ns, 27.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.826 | 35.826 | 35.826 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014998 | 0.014998 | 0.014998 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068035 | 0.068035 | 0.068035 | 0.0 | 0.19 Other | | 0.007708 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.509788630184, Press = 0.191962486960814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8199.7434 -8199.7434 -8281.0627 -8281.0627 314.71415 314.71415 24106.719 24106.719 113.58208 113.58208 106000 -8201.0429 -8201.0429 -8280.1944 -8280.1944 306.32454 306.32454 24072.11 24072.11 2507.397 2507.397 Loop time of 35.8928 on 1 procs for 1000 steps with 2000 atoms Performance: 2.407 ns/day, 9.970 hours/ns, 27.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.802 | 35.802 | 35.802 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068009 | 0.068009 | 0.068009 | 0.0 | 0.19 Other | | 0.007661 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.484521827571, Press = -1.46039325638926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8201.0429 -8201.0429 -8280.1944 -8280.1944 306.32454 306.32454 24072.11 24072.11 2507.397 2507.397 107000 -8198.1134 -8198.1134 -8281.4709 -8281.4709 322.60206 322.60206 24128.683 24128.683 -1708.8083 -1708.8083 Loop time of 35.7992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.944 hours/ns, 27.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.708 | 35.708 | 35.708 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.068078 | 0.068078 | 0.068078 | 0.0 | 0.19 Other | | 0.007783 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.486487398997, Press = 0.218900410954556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8198.1134 -8198.1134 -8281.4709 -8281.4709 322.60206 322.60206 24128.683 24128.683 -1708.8083 -1708.8083 108000 -8201.0792 -8201.0792 -8281.8266 -8281.8266 312.50094 312.50094 24098.719 24098.719 890.96975 890.96975 Loop time of 36.3754 on 1 procs for 1000 steps with 2000 atoms Performance: 2.375 ns/day, 10.104 hours/ns, 27.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.284 | 36.284 | 36.284 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 0.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.068751 | 0.068751 | 0.068751 | 0.0 | 0.19 Other | | 0.007798 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.498410445447, Press = -0.802971758089434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8201.0792 -8201.0792 -8281.8266 -8281.8266 312.50094 312.50094 24098.719 24098.719 890.96975 890.96975 109000 -8196.7004 -8196.7004 -8278.4155 -8278.4155 316.24585 316.24585 24103.461 24103.461 703.73418 703.73418 Loop time of 35.7171 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.921 hours/ns, 27.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.625 | 35.625 | 35.625 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.06899 | 0.06899 | 0.06899 | 0.0 | 0.19 Other | | 0.007641 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.513783610437, Press = -0.169075391414794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8196.7004 -8196.7004 -8278.4155 -8278.4155 316.24585 316.24585 24103.461 24103.461 703.73418 703.73418 110000 -8198.8145 -8198.8145 -8280.379 -8280.379 315.66292 315.66292 24134.957 24134.957 -2289.1303 -2289.1303 Loop time of 36.0758 on 1 procs for 1000 steps with 2000 atoms Performance: 2.395 ns/day, 10.021 hours/ns, 27.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.983 | 35.983 | 35.983 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015261 | 0.015261 | 0.015261 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069771 | 0.069771 | 0.069771 | 0.0 | 0.19 Other | | 0.007725 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.5097203145, Press = -1.04623245424481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8198.8145 -8198.8145 -8280.379 -8280.379 315.66292 315.66292 24134.957 24134.957 -2289.1303 -2289.1303 111000 -8204.8188 -8204.8188 -8282.1841 -8282.1841 299.41206 299.41206 24097.721 24097.721 1093.4264 1093.4264 Loop time of 35.3053 on 1 procs for 1000 steps with 2000 atoms Performance: 2.447 ns/day, 9.807 hours/ns, 28.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.214 | 35.214 | 35.214 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068624 | 0.068624 | 0.068624 | 0.0 | 0.19 Other | | 0.007581 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.493273541398, Press = 0.537765514371599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8204.8188 -8204.8188 -8282.1841 -8282.1841 299.41206 299.41206 24097.721 24097.721 1093.4264 1093.4264 112000 -8198.6493 -8198.6493 -8279.5467 -8279.5467 313.08134 313.08134 24106.686 24106.686 464.78675 464.78675 Loop time of 35.9744 on 1 procs for 1000 steps with 2000 atoms Performance: 2.402 ns/day, 9.993 hours/ns, 27.798 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.882 | 35.882 | 35.882 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069082 | 0.069082 | 0.069082 | 0.0 | 0.19 Other | | 0.007745 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.47182856005, Press = -1.26708160634353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8198.6493 -8198.6493 -8279.5467 -8279.5467 313.08134 313.08134 24106.686 24106.686 464.78675 464.78675 113000 -8201.0268 -8201.0268 -8282.5385 -8282.5385 315.45891 315.45891 24124.064 24124.064 -980.27843 -980.27843 Loop time of 35.8117 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.948 hours/ns, 27.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.72 | 35.72 | 35.72 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015095 | 0.015095 | 0.015095 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069134 | 0.069134 | 0.069134 | 0.0 | 0.19 Other | | 0.007798 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.451524863008, Press = -0.0282741376973332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8201.0268 -8201.0268 -8282.5385 -8282.5385 315.45891 315.45891 24124.064 24124.064 -980.27843 -980.27843 114000 -8197.2018 -8197.2018 -8277.9746 -8277.9746 312.59892 312.59892 24082.377 24082.377 2254.0974 2254.0974 Loop time of 36.2072 on 1 procs for 1000 steps with 2000 atoms Performance: 2.386 ns/day, 10.058 hours/ns, 27.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.114 | 36.114 | 36.114 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069833 | 0.069833 | 0.069833 | 0.0 | 0.19 Other | | 0.007744 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.451669575626, Press = -0.890998440538685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8197.2018 -8197.2018 -8277.9746 -8277.9746 312.59892 312.59892 24082.377 24082.377 2254.0974 2254.0974 115000 -8200.6622 -8200.6622 -8283.3008 -8283.3008 319.8199 319.8199 24128.834 24128.834 -1490.4297 -1490.4297 Loop time of 36.5342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.148 hours/ns, 27.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.441 | 36.441 | 36.441 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01548 | 0.01548 | 0.01548 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069556 | 0.069556 | 0.069556 | 0.0 | 0.19 Other | | 0.007812 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.462462395286, Press = 0.294590619918398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8200.6622 -8200.6622 -8283.3008 -8283.3008 319.8199 319.8199 24128.834 24128.834 -1490.4297 -1490.4297 116000 -8195.7532 -8195.7532 -8278.765 -8278.765 321.26436 321.26436 24090.927 24090.927 1370.0353 1370.0353 Loop time of 35.9757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.402 ns/day, 9.993 hours/ns, 27.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.884 | 35.884 | 35.884 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015134 | 0.015134 | 0.015134 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068759 | 0.068759 | 0.068759 | 0.0 | 0.19 Other | | 0.007731 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.482272076067, Press = -0.609066206206323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8195.7532 -8195.7532 -8278.765 -8278.765 321.26436 321.26436 24090.927 24090.927 1370.0353 1370.0353 117000 -8198.183 -8198.183 -8279.4548 -8279.4548 314.53025 314.53025 24109.941 24109.941 -272.6045 -272.6045 Loop time of 35.9091 on 1 procs for 1000 steps with 2000 atoms Performance: 2.406 ns/day, 9.975 hours/ns, 27.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.817 | 35.817 | 35.817 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069306 | 0.069306 | 0.069306 | 0.0 | 0.19 Other | | 0.007819 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.477248818221, Press = -0.283289740018098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8198.183 -8198.183 -8279.4548 -8279.4548 314.53025 314.53025 24109.941 24109.941 -272.6045 -272.6045 118000 -8202.5748 -8202.5748 -8283.5942 -8283.5942 313.55346 313.55346 24107.749 24107.749 -22.179447 -22.179447 Loop time of 35.3129 on 1 procs for 1000 steps with 2000 atoms Performance: 2.447 ns/day, 9.809 hours/ns, 28.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.221 | 35.221 | 35.221 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068952 | 0.068952 | 0.068952 | 0.0 | 0.20 Other | | 0.007746 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458193978558, Press = -0.0212774885644839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8202.5748 -8202.5748 -8283.5942 -8283.5942 313.55346 313.55346 24107.749 24107.749 -22.179447 -22.179447 119000 -8202.01 -8202.01 -8282.8488 -8282.8488 312.8545 312.8545 24111.949 24111.949 -418.55709 -418.55709 Loop time of 36.4909 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.136 hours/ns, 27.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.398 | 36.398 | 36.398 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015232 | 0.015232 | 0.015232 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06991 | 0.06991 | 0.06991 | 0.0 | 0.19 Other | | 0.007864 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.443918910644, Press = -1.43151739212979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8202.01 -8202.01 -8282.8488 -8282.8488 312.8545 312.8545 24111.949 24111.949 -418.55709 -418.55709 120000 -8196.3779 -8196.3779 -8280.1345 -8280.1345 324.14703 324.14703 24095.228 24095.228 1114.8875 1114.8875 Loop time of 37.1642 on 1 procs for 1000 steps with 2000 atoms Performance: 2.325 ns/day, 10.323 hours/ns, 26.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.07 | 37.07 | 37.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015535 | 0.015535 | 0.015535 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.070409 | 0.070409 | 0.070409 | 0.0 | 0.19 Other | | 0.00805 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455062891906, Press = 0.711755255716485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8196.3779 -8196.3779 -8280.1345 -8280.1345 324.14703 324.14703 24095.228 24095.228 1114.8875 1114.8875 121000 -8201.278 -8201.278 -8281.6312 -8281.6312 310.97533 310.97533 24114.97 24114.97 -1033.7302 -1033.7302 Loop time of 35.6169 on 1 procs for 1000 steps with 2000 atoms Performance: 2.426 ns/day, 9.894 hours/ns, 28.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.525 | 35.525 | 35.525 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06864 | 0.06864 | 0.06864 | 0.0 | 0.19 Other | | 0.007766 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.464952539928, Press = -0.558426315804205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8201.278 -8201.278 -8281.6312 -8281.6312 310.97533 310.97533 24114.97 24114.97 -1033.7302 -1033.7302 122000 -8199.0182 -8199.0182 -8280.918 -8280.918 316.96046 316.96046 24103.733 24103.733 16.820644 16.820644 Loop time of 36.1885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.387 ns/day, 10.052 hours/ns, 27.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.096 | 36.096 | 36.096 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015093 | 0.015093 | 0.015093 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069408 | 0.069408 | 0.069408 | 0.0 | 0.19 Other | | 0.007792 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.487411131347, Press = 0.0466261453521176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8199.0182 -8199.0182 -8280.918 -8280.918 316.96046 316.96046 24103.733 24103.733 16.820644 16.820644 123000 -8199.4743 -8199.4743 -8281.0202 -8281.0202 315.59109 315.59109 24089.927 24089.927 1336.426 1336.426 Loop time of 35.9951 on 1 procs for 1000 steps with 2000 atoms Performance: 2.400 ns/day, 9.999 hours/ns, 27.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.903 | 35.903 | 35.903 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069129 | 0.069129 | 0.069129 | 0.0 | 0.19 Other | | 0.00772 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.488835868764, Press = -0.666311558823895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8199.4743 -8199.4743 -8281.0202 -8281.0202 315.59109 315.59109 24089.927 24089.927 1336.426 1336.426 124000 -8197.0727 -8197.0727 -8279.2256 -8279.2256 317.93998 317.93998 24140.231 24140.231 -2932.8828 -2932.8828 Loop time of 35.4155 on 1 procs for 1000 steps with 2000 atoms Performance: 2.440 ns/day, 9.838 hours/ns, 28.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.324 | 35.324 | 35.324 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.068404 | 0.068404 | 0.068404 | 0.0 | 0.19 Other | | 0.007723 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.513846476129, Press = 0.359794159529309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8197.0727 -8197.0727 -8279.2256 -8279.2256 317.93998 317.93998 24140.231 24140.231 -2932.8828 -2932.8828 125000 -8200.5189 -8200.5189 -8280.7537 -8280.7537 310.51716 310.51716 24096.228 24096.228 658.9166 658.9166 Loop time of 36.8569 on 1 procs for 1000 steps with 2000 atoms Performance: 2.344 ns/day, 10.238 hours/ns, 27.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.764 | 36.764 | 36.764 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.069898 | 0.069898 | 0.069898 | 0.0 | 0.19 Other | | 0.007947 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.523644054411, Press = -0.522591598373418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8200.5189 -8200.5189 -8280.7537 -8280.7537 310.51716 310.51716 24096.228 24096.228 658.9166 658.9166 126000 -8201.1193 -8201.1193 -8283.2314 -8283.2314 317.78244 317.78244 24113.647 24113.647 -226.54467 -226.54467 Loop time of 35.7019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.420 ns/day, 9.917 hours/ns, 28.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.61 | 35.61 | 35.61 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068536 | 0.068536 | 0.068536 | 0.0 | 0.19 Other | | 0.007812 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.543941553958, Press = -0.282203380961499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8201.1193 -8201.1193 -8283.2314 -8283.2314 317.78244 317.78244 24113.647 24113.647 -226.54467 -226.54467 127000 -8201.7356 -8201.7356 -8281.5104 -8281.5104 308.73684 308.73684 24113.672 24113.672 -907.81627 -907.81627 Loop time of 37.1035 on 1 procs for 1000 steps with 2000 atoms Performance: 2.329 ns/day, 10.307 hours/ns, 26.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.011 | 37.011 | 37.011 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069675 | 0.069675 | 0.069675 | 0.0 | 0.19 Other | | 0.007969 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.537355927409, Press = -0.264230496162084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8201.7356 -8201.7356 -8281.5104 -8281.5104 308.73684 308.73684 24113.672 24113.672 -907.81627 -907.81627 128000 -8199.4211 -8199.4211 -8279.7737 -8279.7737 310.97281 310.97281 24067.392 24067.392 3176.6911 3176.6911 Loop time of 35.2701 on 1 procs for 1000 steps with 2000 atoms Performance: 2.450 ns/day, 9.797 hours/ns, 28.353 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.179 | 35.179 | 35.179 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068234 | 0.068234 | 0.068234 | 0.0 | 0.19 Other | | 0.007669 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.537857704497, Press = -0.0892632656935894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8199.4211 -8199.4211 -8279.7737 -8279.7737 310.97281 310.97281 24067.392 24067.392 3176.6911 3176.6911 129000 -8197.8773 -8197.8773 -8279.873 -8279.873 317.3315 317.3315 24141.718 24141.718 -2705.9153 -2705.9153 Loop time of 36.2354 on 1 procs for 1000 steps with 2000 atoms Performance: 2.384 ns/day, 10.065 hours/ns, 27.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.144 | 36.144 | 36.144 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068893 | 0.068893 | 0.068893 | 0.0 | 0.19 Other | | 0.007856 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.533129566154, Press = -0.67944086575687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8197.8773 -8197.8773 -8279.873 -8279.873 317.3315 317.3315 24141.718 24141.718 -2705.9153 -2705.9153 130000 -8201.2487 -8201.2487 -8282.8577 -8282.8577 315.83541 315.83541 24090.951 24090.951 1509.246 1509.246 Loop time of 36.0765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.395 ns/day, 10.021 hours/ns, 27.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.984 | 35.984 | 35.984 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015132 | 0.015132 | 0.015132 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069072 | 0.069072 | 0.069072 | 0.0 | 0.19 Other | | 0.0078 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.548268400772, Press = 0.0840689714571296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8201.2487 -8201.2487 -8282.8577 -8282.8577 315.83541 315.83541 24090.951 24090.951 1509.246 1509.246 131000 -8197.1454 -8197.1454 -8281.0066 -8281.0066 324.55144 324.55144 24127.472 24127.472 -1345.4231 -1345.4231 Loop time of 35.3992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.833 hours/ns, 28.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.308 | 35.308 | 35.308 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068423 | 0.068423 | 0.068423 | 0.0 | 0.19 Other | | 0.007654 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.562942213305, Press = -0.847168787314573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8197.1454 -8197.1454 -8281.0066 -8281.0066 324.55144 324.55144 24127.472 24127.472 -1345.4231 -1345.4231 132000 -8199.1501 -8199.1501 -8280.2672 -8280.2672 313.93177 313.93177 24101.708 24101.708 591.66717 591.66717 Loop time of 35.9065 on 1 procs for 1000 steps with 2000 atoms Performance: 2.406 ns/day, 9.974 hours/ns, 27.850 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.815 | 35.815 | 35.815 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015174 | 0.015174 | 0.015174 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.06887 | 0.06887 | 0.06887 | 0.0 | 0.19 Other | | 0.007731 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.543891603751, Press = 0.220271175876386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8199.1501 -8199.1501 -8280.2672 -8280.2672 313.93177 313.93177 24101.708 24101.708 591.66717 591.66717 133000 -8199.9855 -8199.9855 -8280.1479 -8280.1479 310.23698 310.23698 24117.838 24117.838 -822.19322 -822.19322 Loop time of 35.9471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.985 hours/ns, 27.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.855 | 35.855 | 35.855 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069411 | 0.069411 | 0.069411 | 0.0 | 0.19 Other | | 0.007795 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.536914882069, Press = -0.543737096469918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8199.9855 -8199.9855 -8280.1479 -8280.1479 310.23698 310.23698 24117.838 24117.838 -822.19322 -822.19322 134000 -8200.0321 -8200.0321 -8281.6059 -8281.6059 315.69929 315.69929 24105.423 24105.423 349.39527 349.39527 Loop time of 36.1568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.044 hours/ns, 27.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.065 | 36.065 | 36.065 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069247 | 0.069247 | 0.069247 | 0.0 | 0.19 Other | | 0.007861 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.526588376295, Press = -0.254827798705989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8200.0321 -8200.0321 -8281.6059 -8281.6059 315.69929 315.69929 24105.423 24105.423 349.39527 349.39527 135000 -8198.8887 -8198.8887 -8280.0757 -8280.0757 314.20231 314.20231 24094.72 24094.72 1565.6915 1565.6915 Loop time of 36.2036 on 1 procs for 1000 steps with 2000 atoms Performance: 2.387 ns/day, 10.057 hours/ns, 27.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.112 | 36.112 | 36.112 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069093 | 0.069093 | 0.069093 | 0.0 | 0.19 Other | | 0.007775 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.544729235663, Press = -0.0717598072622711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8198.8887 -8198.8887 -8280.0757 -8280.0757 314.20231 314.20231 24094.72 24094.72 1565.6915 1565.6915 136000 -8203.9427 -8203.9427 -8282.8898 -8282.8898 305.5337 305.5337 24144.357 24144.357 -2592.582 -2592.582 Loop time of 35.4942 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.860 hours/ns, 28.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.403 | 35.403 | 35.403 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.068448 | 0.068448 | 0.068448 | 0.0 | 0.19 Other | | 0.007666 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.528885488947, Press = 0.0951766414344637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8203.9427 -8203.9427 -8282.8898 -8282.8898 305.5337 305.5337 24144.357 24144.357 -2592.582 -2592.582 137000 -8199.3745 -8199.3745 -8282.3072 -8282.3072 320.9578 320.9578 24072.333 24072.333 3420.7433 3420.7433 Loop time of 36.4212 on 1 procs for 1000 steps with 2000 atoms Performance: 2.372 ns/day, 10.117 hours/ns, 27.457 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.329 | 36.329 | 36.329 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015197 | 0.015197 | 0.015197 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069532 | 0.069532 | 0.069532 | 0.0 | 0.19 Other | | 0.007895 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.513970971173, Press = -0.918424660508876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8199.3745 -8199.3745 -8282.3072 -8282.3072 320.9578 320.9578 24072.333 24072.333 3420.7433 3420.7433 138000 -8201.2729 -8201.2729 -8282.2266 -8282.2266 313.29913 313.29913 24143.815 24143.815 -2599.8621 -2599.8621 Loop time of 35.7179 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.922 hours/ns, 27.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.626 | 35.626 | 35.626 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068677 | 0.068677 | 0.068677 | 0.0 | 0.19 Other | | 0.007747 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.500784934748, Press = 0.0867682894238672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8201.2729 -8201.2729 -8282.2266 -8282.2266 313.29913 313.29913 24143.815 24143.815 -2599.8621 -2599.8621 139000 -8200.9012 -8200.9012 -8280.6154 -8280.6154 308.50212 308.50212 24088.127 24088.127 2023.589 2023.589 Loop time of 35.992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.401 ns/day, 9.998 hours/ns, 27.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.9 | 35.9 | 35.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015078 | 0.015078 | 0.015078 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068873 | 0.068873 | 0.068873 | 0.0 | 0.19 Other | | 0.00778 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.498278809266, Press = -0.474105348205723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8200.9012 -8200.9012 -8280.6154 -8280.6154 308.50212 308.50212 24088.127 24088.127 2023.589 2023.589 140000 -8201.1415 -8201.1415 -8280.241 -8280.241 306.12312 306.12312 24130.14 24130.14 -1750.8728 -1750.8728 Loop time of 35.7752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.415 ns/day, 9.938 hours/ns, 27.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.683 | 35.683 | 35.683 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01518 | 0.01518 | 0.01518 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069137 | 0.069137 | 0.069137 | 0.0 | 0.19 Other | | 0.007818 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.468693100273, Press = -0.381195541890531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8201.1415 -8201.1415 -8280.241 -8280.241 306.12312 306.12312 24130.14 24130.14 -1750.8728 -1750.8728 141000 -8201.4947 -8201.4947 -8280.3716 -8280.3716 305.26165 305.26165 24092.673 24092.673 1207.6385 1207.6385 Loop time of 36.9003 on 1 procs for 1000 steps with 2000 atoms Performance: 2.341 ns/day, 10.250 hours/ns, 27.100 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.807 | 36.807 | 36.807 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015304 | 0.015304 | 0.015304 | 0.0 | 0.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.069763 | 0.069763 | 0.069763 | 0.0 | 0.19 Other | | 0.007898 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.470578100285, Press = 0.230539012358312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8201.4947 -8201.4947 -8280.3716 -8280.3716 305.26165 305.26165 24092.673 24092.673 1207.6385 1207.6385 142000 -8196.3276 -8196.3276 -8279.9398 -8279.9398 323.58779 323.58779 24131.146 24131.146 -2063.0767 -2063.0767 Loop time of 36.4448 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.124 hours/ns, 27.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.352 | 36.352 | 36.352 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069819 | 0.069819 | 0.069819 | 0.0 | 0.19 Other | | 0.007869 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.494337057404, Press = -1.02078006773622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8196.3276 -8196.3276 -8279.9398 -8279.9398 323.58779 323.58779 24131.146 24131.146 -2063.0767 -2063.0767 143000 -8201.9153 -8201.9153 -8282.3719 -8282.3719 311.37532 311.37532 24107.592 24107.592 519.58895 519.58895 Loop time of 36.2675 on 1 procs for 1000 steps with 2000 atoms Performance: 2.382 ns/day, 10.074 hours/ns, 27.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.175 | 36.175 | 36.175 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069422 | 0.069422 | 0.069422 | 0.0 | 0.19 Other | | 0.007889 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.499868210067, Press = 0.160670077274789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8201.9153 -8201.9153 -8282.3719 -8282.3719 311.37532 311.37532 24107.592 24107.592 519.58895 519.58895 144000 -8201.2485 -8201.2485 -8281.5609 -8281.5609 310.81713 310.81713 24097.453 24097.453 1313.9725 1313.9725 Loop time of 36.5545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.462 | 36.462 | 36.462 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.069822 | 0.069822 | 0.069822 | 0.0 | 0.19 Other | | 0.007915 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.490930302878, Press = -0.502901988289281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8201.2485 -8201.2485 -8281.5609 -8281.5609 310.81713 310.81713 24097.453 24097.453 1313.9725 1313.9725 145000 -8203.5776 -8203.5776 -8282.1651 -8282.1651 304.14172 304.14172 24116.882 24116.882 -214.2553 -214.2553 Loop time of 36.8599 on 1 procs for 1000 steps with 2000 atoms Performance: 2.344 ns/day, 10.239 hours/ns, 27.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.767 | 36.767 | 36.767 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015204 | 0.015204 | 0.015204 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069811 | 0.069811 | 0.069811 | 0.0 | 0.19 Other | | 0.007897 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.484218411487, Press = 0.0501484476000422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8203.5776 -8203.5776 -8282.1651 -8282.1651 304.14172 304.14172 24116.882 24116.882 -214.2553 -214.2553 146000 -8199.4206 -8199.4206 -8279.8511 -8279.8511 311.27424 311.27424 24111.658 24111.658 225.19139 225.19139 Loop time of 35.5267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.432 ns/day, 9.869 hours/ns, 28.148 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.435 | 35.435 | 35.435 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015007 | 0.015007 | 0.015007 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.068518 | 0.068518 | 0.068518 | 0.0 | 0.19 Other | | 0.007721 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.462186894142, Press = -0.335742089925415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8199.4206 -8199.4206 -8279.8511 -8279.8511 311.27424 311.27424 24111.658 24111.658 225.19139 225.19139 147000 -8200.875 -8200.875 -8282.2098 -8282.2098 314.77406 314.77406 24111.583 24111.583 133.6403 133.6403 Loop time of 35.8539 on 1 procs for 1000 steps with 2000 atoms Performance: 2.410 ns/day, 9.959 hours/ns, 27.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.763 | 35.763 | 35.763 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.06874 | 0.06874 | 0.06874 | 0.0 | 0.19 Other | | 0.007669 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.464070319142, Press = -0.280005140847463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8200.875 -8200.875 -8282.2098 -8282.2098 314.77406 314.77406 24111.583 24111.583 133.6403 133.6403 148000 -8197.4962 -8197.4962 -8280.0622 -8280.0622 319.53894 319.53894 24107.78 24107.78 131.25962 131.25962 Loop time of 35.7037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.420 ns/day, 9.918 hours/ns, 28.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.612 | 35.612 | 35.612 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068754 | 0.068754 | 0.068754 | 0.0 | 0.19 Other | | 0.007673 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.480161594657, Press = -0.333632675457401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8197.4962 -8197.4962 -8280.0622 -8280.0622 319.53894 319.53894 24107.78 24107.78 131.25962 131.25962 149000 -8201.5773 -8201.5773 -8282.9122 -8282.9122 314.77456 314.77456 24114.29 24114.29 -89.906426 -89.906426 Loop time of 35.9459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.985 hours/ns, 27.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.854 | 35.854 | 35.854 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015121 | 0.015121 | 0.015121 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.069153 | 0.069153 | 0.069153 | 0.0 | 0.19 Other | | 0.007718 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.475572182178, Press = -0.316462649122542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8201.5773 -8201.5773 -8282.9122 -8282.9122 314.77456 314.77456 24114.29 24114.29 -89.906426 -89.906426 150000 -8197.137 -8197.137 -8279.773 -8279.773 319.80988 319.80988 24108.102 24108.102 62.294502 62.294502 Loop time of 35.5361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.431 ns/day, 9.871 hours/ns, 28.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.445 | 35.445 | 35.445 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068782 | 0.068782 | 0.068782 | 0.0 | 0.19 Other | | 0.007638 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.478183134221, Press = -0.407803791284193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8197.137 -8197.137 -8279.773 -8279.773 319.80988 319.80988 24108.102 24108.102 62.294502 62.294502 151000 -8200.5011 -8200.5011 -8282.4206 -8282.4206 317.03713 317.03713 24103.087 24103.087 844.73323 844.73323 Loop time of 36.7266 on 1 procs for 1000 steps with 2000 atoms Performance: 2.353 ns/day, 10.202 hours/ns, 27.228 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.634 | 36.634 | 36.634 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.069391 | 0.069391 | 0.069391 | 0.0 | 0.19 Other | | 0.00785 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.483719584235, Press = -0.204153518029647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8200.5011 -8200.5011 -8282.4206 -8282.4206 317.03713 317.03713 24103.087 24103.087 844.73323 844.73323 152000 -8196.4707 -8196.4707 -8278.0184 -8278.0184 315.59817 315.59817 24116.55 24116.55 -521.96591 -521.96591 Loop time of 36.1556 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.043 hours/ns, 27.658 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.064 | 36.064 | 36.064 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068947 | 0.068947 | 0.068947 | 0.0 | 0.19 Other | | 0.007811 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.503704983724, Press = -0.338874258797226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8196.4707 -8196.4707 -8278.0184 -8278.0184 315.59817 315.59817 24116.55 24116.55 -521.96591 -521.96591 153000 -8201.4714 -8201.4714 -8281.7017 -8281.7017 310.49951 310.49951 24094.56 24094.56 1098.5638 1098.5638 Loop time of 37.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 2.333 ns/day, 10.287 hours/ns, 27.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.942 | 36.942 | 36.942 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.069741 | 0.069741 | 0.069741 | 0.0 | 0.19 Other | | 0.007891 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.503041551577, Press = -0.203872980360584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8201.4714 -8201.4714 -8281.7017 -8281.7017 310.49951 310.49951 24094.56 24094.56 1098.5638 1098.5638 154000 -8198.321 -8198.321 -8280.4635 -8280.4635 317.90005 317.90005 24134.138 24134.138 -2065.6498 -2065.6498 Loop time of 35.457 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.849 hours/ns, 28.203 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.366 | 35.366 | 35.366 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.04 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.068114 | 0.068114 | 0.068114 | 0.0 | 0.19 Other | | 0.007593 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.490084480803, Press = -0.798154681315325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8198.321 -8198.321 -8280.4635 -8280.4635 317.90005 317.90005 24134.138 24134.138 -2065.6498 -2065.6498 155000 -8203.8782 -8203.8782 -8281.9225 -8281.9225 302.03958 302.03958 24086.984 24086.984 1596.2635 1596.2635 Loop time of 36.0346 on 1 procs for 1000 steps with 2000 atoms Performance: 2.398 ns/day, 10.010 hours/ns, 27.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.943 | 35.943 | 35.943 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068779 | 0.068779 | 0.068779 | 0.0 | 0.19 Other | | 0.007792 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.470130291671, Press = 0.061088345639672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8203.8782 -8203.8782 -8281.9225 -8281.9225 302.03958 302.03958 24086.984 24086.984 1596.2635 1596.2635 156000 -8199.1317 -8199.1317 -8282.5789 -8282.5789 322.94917 322.94917 24131.431 24131.431 -1297.7192 -1297.7192 Loop time of 36.846 on 1 procs for 1000 steps with 2000 atoms Performance: 2.345 ns/day, 10.235 hours/ns, 27.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.753 | 36.753 | 36.753 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.069992 | 0.069992 | 0.069992 | 0.0 | 0.19 Other | | 0.007937 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.462836741294, Press = -0.611311448789941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8199.1317 -8199.1317 -8282.5789 -8282.5789 322.94917 322.94917 24131.431 24131.431 -1297.7192 -1297.7192 157000 -8199.6432 -8199.6432 -8282.244 -8282.244 319.67356 319.67356 24084.478 24084.478 2909.2253 2909.2253 Loop time of 35.5072 on 1 procs for 1000 steps with 2000 atoms Performance: 2.433 ns/day, 9.863 hours/ns, 28.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.415 | 35.415 | 35.415 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069104 | 0.069104 | 0.069104 | 0.0 | 0.19 Other | | 0.007649 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.440970264464, Press = -0.313123779367369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8199.6432 -8199.6432 -8282.244 -8282.244 319.67356 319.67356 24084.478 24084.478 2909.2253 2909.2253 158000 -8202.864 -8202.864 -8282.7302 -8282.7302 309.09039 309.09039 24107.314 24107.314 142.66534 142.66534 Loop time of 36.5421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.366 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.449 | 36.449 | 36.449 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015253 | 0.015253 | 0.015253 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.069904 | 0.069904 | 0.069904 | 0.0 | 0.19 Other | | 0.008 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430131355185, Press = -0.186529408467842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8202.864 -8202.864 -8282.7302 -8282.7302 309.09039 309.09039 24107.314 24107.314 142.66534 142.66534 159000 -8201.255 -8201.255 -8281.9369 -8281.9369 312.24739 312.24739 24117.021 24117.021 -725.96206 -725.96206 Loop time of 35.547 on 1 procs for 1000 steps with 2000 atoms Performance: 2.431 ns/day, 9.874 hours/ns, 28.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.455 | 35.455 | 35.455 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015057 | 0.015057 | 0.015057 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068988 | 0.068988 | 0.068988 | 0.0 | 0.19 Other | | 0.007676 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43605529954, Press = -0.394963893763869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8201.255 -8201.255 -8281.9369 -8281.9369 312.24739 312.24739 24117.021 24117.021 -725.96206 -725.96206 160000 -8197.2163 -8197.2163 -8279.4726 -8279.4726 318.34075 318.34075 24100.06 24100.06 1015.831 1015.831 Loop time of 35.9354 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.982 hours/ns, 27.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.843 | 35.843 | 35.843 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015146 | 0.015146 | 0.015146 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069347 | 0.069347 | 0.069347 | 0.0 | 0.19 Other | | 0.007906 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.443754310616, Press = -0.0213182812970406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8197.2163 -8197.2163 -8279.4726 -8279.4726 318.34075 318.34075 24100.06 24100.06 1015.831 1015.831 161000 -8200.2377 -8200.2377 -8280.1427 -8280.1427 309.24055 309.24055 24111.321 24111.321 -573.8344 -573.8344 Loop time of 36.9892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.336 ns/day, 10.275 hours/ns, 27.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.896 | 36.896 | 36.896 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015341 | 0.015341 | 0.015341 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.070097 | 0.070097 | 0.070097 | 0.0 | 0.19 Other | | 0.007938 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.438858706977, Press = -0.513252861986603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8200.2377 -8200.2377 -8280.1427 -8280.1427 309.24055 309.24055 24111.321 24111.321 -573.8344 -573.8344 162000 -8202.5087 -8202.5087 -8283.062 -8283.062 311.74958 311.74958 24122.238 24122.238 -958.99148 -958.99148 Loop time of 35.6679 on 1 procs for 1000 steps with 2000 atoms Performance: 2.422 ns/day, 9.908 hours/ns, 28.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.577 | 35.577 | 35.577 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068577 | 0.068577 | 0.068577 | 0.0 | 0.19 Other | | 0.007789 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430106577079, Press = -0.226654227642386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8202.5087 -8202.5087 -8283.062 -8283.062 311.74958 311.74958 24122.238 24122.238 -958.99148 -958.99148 163000 -8198.2397 -8198.2397 -8280.2151 -8280.2151 317.25338 317.25338 24083.91 24083.91 2283.7031 2283.7031 Loop time of 35.4617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.436 ns/day, 9.850 hours/ns, 28.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.371 | 35.371 | 35.371 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.068371 | 0.068371 | 0.068371 | 0.0 | 0.19 Other | | 0.007618 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.411154423613, Press = -0.123196845809775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8198.2397 -8198.2397 -8280.2151 -8280.2151 317.25338 317.25338 24083.91 24083.91 2283.7031 2283.7031 164000 -8197.1734 -8197.1734 -8280.2793 -8280.2793 321.62863 321.62863 24145.331 24145.331 -2986.267 -2986.267 Loop time of 35.9305 on 1 procs for 1000 steps with 2000 atoms Performance: 2.405 ns/day, 9.981 hours/ns, 27.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.838 | 35.838 | 35.838 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0151 | 0.0151 | 0.0151 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.069371 | 0.069371 | 0.069371 | 0.0 | 0.19 Other | | 0.007931 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.405861139762, Press = -0.630571119899304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8197.1734 -8197.1734 -8280.2793 -8280.2793 321.62863 321.62863 24145.331 24145.331 -2986.267 -2986.267 165000 -8200.5867 -8200.5867 -8282.2078 -8282.2078 315.88203 315.88203 24057.979 24057.979 4243.4336 4243.4336 Loop time of 35.8322 on 1 procs for 1000 steps with 2000 atoms Performance: 2.411 ns/day, 9.953 hours/ns, 27.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.741 | 35.741 | 35.741 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068724 | 0.068724 | 0.068724 | 0.0 | 0.19 Other | | 0.007698 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420805808032, Press = 0.0565643946526822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8200.5867 -8200.5867 -8282.2078 -8282.2078 315.88203 315.88203 24057.979 24057.979 4243.4336 4243.4336 166000 -8196.5821 -8196.5821 -8279.2422 -8279.2422 319.90281 319.90281 24131.38 24131.38 -2052.2803 -2052.2803 Loop time of 35.8432 on 1 procs for 1000 steps with 2000 atoms Performance: 2.410 ns/day, 9.956 hours/ns, 27.899 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.752 | 35.752 | 35.752 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.0687 | 0.0687 | 0.0687 | 0.0 | 0.19 Other | | 0.007854 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423007411009, Press = -0.659560622528872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8196.5821 -8196.5821 -8279.2422 -8279.2422 319.90281 319.90281 24131.38 24131.38 -2052.2803 -2052.2803 167000 -8201.1723 -8201.1723 -8282.5399 -8282.5399 314.90111 314.90111 24092.746 24092.746 905.51605 905.51605 Loop time of 35.5508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.430 ns/day, 9.875 hours/ns, 28.129 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.461 | 35.461 | 35.461 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067461 | 0.067461 | 0.067461 | 0.0 | 0.19 Other | | 0.007408 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.432092739881, Press = -0.190348364991878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8201.1723 -8201.1723 -8282.5399 -8282.5399 314.90111 314.90111 24092.746 24092.746 905.51605 905.51605 168000 -8200.2405 -8200.2405 -8280.5215 -8280.5215 310.69577 310.69577 24119.782 24119.782 -1078.6812 -1078.6812 Loop time of 35.6452 on 1 procs for 1000 steps with 2000 atoms Performance: 2.424 ns/day, 9.901 hours/ns, 28.054 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.556 | 35.556 | 35.556 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.067258 | 0.067258 | 0.067258 | 0.0 | 0.19 Other | | 0.007333 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43224051105, Press = -0.325747111368352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8200.2405 -8200.2405 -8280.5215 -8280.5215 310.69577 310.69577 24119.782 24119.782 -1078.6812 -1078.6812 169000 -8200.9181 -8200.9181 -8281.9749 -8281.9749 313.6981 313.6981 24093.606 24093.606 1673.8448 1673.8448 Loop time of 36.5263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.146 hours/ns, 27.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.436 | 36.436 | 36.436 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014813 | 0.014813 | 0.014813 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.068028 | 0.068028 | 0.068028 | 0.0 | 0.19 Other | | 0.007586 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.410652734246, Press = -0.0746997141983253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8200.9181 -8200.9181 -8281.9749 -8281.9749 313.6981 313.6981 24093.606 24093.606 1673.8448 1673.8448 170000 -8202.0866 -8202.0866 -8281.7449 -8281.7449 308.28572 308.28572 24098.285 24098.285 554.75078 554.75078 Loop time of 35.4873 on 1 procs for 1000 steps with 2000 atoms Performance: 2.435 ns/day, 9.858 hours/ns, 28.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.398 | 35.398 | 35.398 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014532 | 0.014532 | 0.014532 | 0.0 | 0.04 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.066978 | 0.066978 | 0.066978 | 0.0 | 0.19 Other | | 0.007234 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.410574561275, Press = -0.889602618142874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8202.0866 -8202.0866 -8281.7449 -8281.7449 308.28572 308.28572 24098.285 24098.285 554.75078 554.75078 171000 -8199.1618 -8199.1618 -8280.451 -8280.451 314.59725 314.59725 24121.354 24121.354 -1352.9237 -1352.9237 Loop time of 35.6566 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.905 hours/ns, 28.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.567 | 35.567 | 35.567 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.067302 | 0.067302 | 0.067302 | 0.0 | 0.19 Other | | 0.007317 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402905591822, Press = 0.42334951249924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8199.1618 -8199.1618 -8280.451 -8280.451 314.59725 314.59725 24121.354 24121.354 -1352.9237 -1352.9237 172000 -8203.0507 -8203.0507 -8283.2895 -8283.2895 310.53255 310.53255 24089.179 24089.179 2020.2517 2020.2517 Loop time of 36.2106 on 1 procs for 1000 steps with 2000 atoms Performance: 2.386 ns/day, 10.059 hours/ns, 27.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.121 | 36.121 | 36.121 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014725 | 0.014725 | 0.014725 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.067636 | 0.067636 | 0.067636 | 0.0 | 0.19 Other | | 0.007438 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.385955851697, Press = -0.661954731521725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8203.0507 -8203.0507 -8283.2895 -8283.2895 310.53255 310.53255 24089.179 24089.179 2020.2517 2020.2517 173000 -8199.0814 -8199.0814 -8280.8126 -8280.8126 316.30841 316.30841 24142.185 24142.185 -2483.8611 -2483.8611 Loop time of 36.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.399 ns/day, 10.004 hours/ns, 27.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.923 | 35.923 | 35.923 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 0.04 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.067663 | 0.067663 | 0.067663 | 0.0 | 0.19 Other | | 0.007525 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.371009647511, Press = -0.188511870143053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8199.0814 -8199.0814 -8280.8126 -8280.8126 316.30841 316.30841 24142.185 24142.185 -2483.8611 -2483.8611 174000 -8201.8467 -8201.8467 -8282.9592 -8282.9592 313.91381 313.91381 24066.386 24066.386 3557.6374 3557.6374 Loop time of 35.5012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.861 hours/ns, 28.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.412 | 35.412 | 35.412 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.067146 | 0.067146 | 0.067146 | 0.0 | 0.19 Other | | 0.007374 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.36369510145, Press = -0.480558702255572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8201.8467 -8201.8467 -8282.9592 -8282.9592 313.91381 313.91381 24066.386 24066.386 3557.6374 3557.6374 175000 -8204.2234 -8204.2234 -8282.7803 -8282.7803 304.02332 304.02332 24138.062 24138.062 -2550.4584 -2550.4584 Loop time of 35.5329 on 1 procs for 1000 steps with 2000 atoms Performance: 2.432 ns/day, 9.870 hours/ns, 28.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.444 | 35.444 | 35.444 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067015 | 0.067015 | 0.067015 | 0.0 | 0.19 Other | | 0.007368 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.36364596349, Press = -0.279478292085035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8204.2234 -8204.2234 -8282.7803 -8282.7803 304.02332 304.02332 24138.062 24138.062 -2550.4584 -2550.4584 176000 -8198.5325 -8198.5325 -8280.2987 -8280.2987 316.44349 316.44349 24086.902 24086.902 1602.6629 1602.6629 Loop time of 36.2913 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.081 hours/ns, 27.555 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.201 | 36.201 | 36.201 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.068016 | 0.068016 | 0.068016 | 0.0 | 0.19 Other | | 0.007421 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.353866735758, Press = -0.00408228093458279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8198.5325 -8198.5325 -8280.2987 -8280.2987 316.44349 316.44349 24086.902 24086.902 1602.6629 1602.6629 177000 -8199.6587 -8199.6587 -8282.2366 -8282.2366 319.58517 319.58517 24123.371 24123.371 -640.61551 -640.61551 Loop time of 35.9388 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.983 hours/ns, 27.825 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.849 | 35.849 | 35.849 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067513 | 0.067513 | 0.067513 | 0.0 | 0.19 Other | | 0.007369 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.353719312595, Press = -0.13473584769619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8199.6587 -8199.6587 -8282.2366 -8282.2366 319.58517 319.58517 24123.371 24123.371 -640.61551 -640.61551 178000 -8202.1167 -8202.1167 -8280.4169 -8280.4169 303.02984 303.02984 24103.612 24103.612 -150.68408 -150.68408 Loop time of 35.662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.906 hours/ns, 28.041 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.573 | 35.573 | 35.573 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014607 | 0.014607 | 0.014607 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.067495 | 0.067495 | 0.067495 | 0.0 | 0.19 Other | | 0.007319 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350061646849, Press = -0.165991914188398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8202.1167 -8202.1167 -8280.4169 -8280.4169 303.02984 303.02984 24103.612 24103.612 -150.68408 -150.68408 179000 -8200.6994 -8200.6994 -8278.6185 -8278.6185 301.55493 301.55493 24159.369 24159.369 -4147.2537 -4147.2537 Loop time of 36.593 on 1 procs for 1000 steps with 2000 atoms Performance: 2.361 ns/day, 10.165 hours/ns, 27.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.502 | 36.502 | 36.502 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 0.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.068509 | 0.068509 | 0.068509 | 0.0 | 0.19 Other | | 0.007474 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.346164868203, Press = -0.423434347117646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.575 | 3.575 | 3.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8200.6994 -8200.6994 -8278.6185 -8278.6185 301.55493 301.55493 24159.369 24159.369 -4147.2537 -4147.2537 180000 -8199.3414 -8199.3414 -8279.8988 -8279.8988 311.76519 311.76519 24059.906 24059.906 4485.5434 4485.5434 Loop time of 36.651 on 1 procs for 1000 steps with 2000 atoms Performance: 2.357 ns/day, 10.181 hours/ns, 27.284 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.56 | 36.56 | 36.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014729 | 0.014729 | 0.014729 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.068656 | 0.068656 | 0.068656 | 0.0 | 0.19 Other | | 0.007515 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 24108.9149639433 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0