# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917386054992676*${_u_distance} variable latticeconst_converted equal 3.917386054992676*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91738605499268 Lattice spacing in x,y,z = 3.91739 3.91739 3.91739 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.1739 39.1739 39.1739) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0105979 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_002 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.8675611102 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.8675611102/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.8675611102/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.8675611102/(1*1*${_u_distance}) variable V0_metal equal 60115.8675611102/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.8675611102*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.8675611102 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.3 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22948.279 -22948.279 -23079.135 -23079.135 253.15 253.15 60115.868 60115.868 2325.0637 2325.0637 1000 -22818.933 -22818.933 -22955.543 -22955.543 264.28113 264.28113 60467.03 60467.03 -364.63629 -364.63629 Loop time of 234.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.215 hours/ns, 4.259 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.37 | 234.37 | 234.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047413 | 0.047413 | 0.047413 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32081 | 0.32081 | 0.32081 | 0.0 | 0.14 Other | | 0.0385 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168000 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22818.933 -22818.933 -22955.543 -22955.543 264.28113 264.28113 60467.03 60467.03 -364.63629 -364.63629 2000 -22821.949 -22821.949 -22955.283 -22955.283 257.94299 257.94299 60458.563 60458.563 -166.92174 -166.92174 Loop time of 223.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.069 hours/ns, 4.475 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.05 | 223.05 | 223.05 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047939 | 0.047939 | 0.047939 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29366 | 0.29366 | 0.29366 | 0.0 | 0.13 Other | | 0.05833 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22821.949 -22821.949 -22955.283 -22955.283 257.94299 257.94299 60458.563 60458.563 -166.92174 -166.92174 3000 -22823.713 -22823.713 -22954.376 -22954.376 252.77631 252.77631 60464.297 60464.297 -457.39965 -457.39965 Loop time of 209.543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.206 hours/ns, 4.772 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.21 | 209.21 | 209.21 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02799 | 0.02799 | 0.02799 | 0.0 | 0.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26513 | 0.26513 | 0.26513 | 0.0 | 0.13 Other | | 0.03844 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22823.713 -22823.713 -22954.376 -22954.376 252.77631 252.77631 60464.297 60464.297 -457.39965 -457.39965 4000 -22823.442 -22823.442 -22953.875 -22953.875 252.33137 252.33137 60455.25 60455.25 52.641568 52.641568 Loop time of 240.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.359 ns/day, 66.790 hours/ns, 4.159 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.99 | 239.99 | 239.99 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048168 | 0.048168 | 0.048168 | 0.0 | 0.02 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.38529 | 0.38529 | 0.38529 | 0.0 | 0.16 Other | | 0.01832 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22823.442 -22823.442 -22953.875 -22953.875 252.33137 252.33137 60455.25 60455.25 52.641568 52.641568 5000 -22820.038 -22820.038 -22950.062 -22950.062 251.53869 251.53869 60447.256 60447.256 628.35758 628.35758 Loop time of 220.344 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.207 hours/ns, 4.538 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.94 | 219.94 | 219.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25679 | 0.25679 | 0.25679 | 0.0 | 0.12 Other | | 0.03874 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.819944231119, Press = 95.7629003719939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22820.038 -22820.038 -22950.062 -22950.062 251.53869 251.53869 60447.256 60447.256 628.35758 628.35758 6000 -22825.112 -22825.112 -22955.446 -22955.446 252.13908 252.13908 60412.807 60412.807 1982.7032 1982.7032 Loop time of 194.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.930 hours/ns, 5.151 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.77 | 193.77 | 193.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028225 | 0.028225 | 0.028225 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31189 | 0.31189 | 0.31189 | 0.0 | 0.16 Other | | 0.03869 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.854828116094, Press = -32.2107498414695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22825.112 -22825.112 -22955.446 -22955.446 252.13908 252.13908 60412.807 60412.807 1982.7032 1982.7032 7000 -22820.971 -22820.971 -22953.65 -22953.65 256.67676 256.67676 60442.157 60442.157 526.29021 526.29021 Loop time of 181.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.368 hours/ns, 5.515 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.86 | 180.86 | 180.86 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048504 | 0.048504 | 0.048504 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33064 | 0.33064 | 0.33064 | 0.0 | 0.18 Other | | 0.07913 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.266490628059, Press = -32.9821625036625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22820.971 -22820.971 -22953.65 -22953.65 256.67676 256.67676 60442.157 60442.157 526.29021 526.29021 8000 -22823.285 -22823.285 -22955.27 -22955.27 255.33232 255.33232 60446.823 60446.823 72.26596 72.26596 Loop time of 178.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.660 hours/ns, 5.594 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.39 | 178.39 | 178.39 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068177 | 0.068177 | 0.068177 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28176 | 0.28176 | 0.28176 | 0.0 | 0.16 Other | | 0.0387 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.253197604027, Press = -14.6225591063892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22823.285 -22823.285 -22955.27 -22955.27 255.33232 255.33232 60446.823 60446.823 72.26596 72.26596 9000 -22821.185 -22821.185 -22952.216 -22952.216 253.48737 253.48737 60452.599 60452.599 467.25148 467.25148 Loop time of 176.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.490 ns/day, 49.028 hours/ns, 5.666 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.15 | 176.15 | 176.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028391 | 0.028391 | 0.028391 | 0.0 | 0.02 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30094 | 0.30094 | 0.30094 | 0.0 | 0.17 Other | | 0.01844 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.104303915346, Press = -3.44349130707116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22821.185 -22821.185 -22952.216 -22952.216 253.48737 253.48737 60452.599 60452.599 467.25148 467.25148 10000 -22822.941 -22822.941 -22953.889 -22953.889 253.32775 253.32775 60427.145 60427.145 1265.67 1265.67 Loop time of 204.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.859 hours/ns, 4.885 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.28 | 204.28 | 204.28 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088252 | 0.088252 | 0.088252 | 0.0 | 0.04 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.2898 | 0.2898 | 0.2898 | 0.0 | 0.14 Other | | 0.03829 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.001892508691, Press = -7.79197346464197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22822.941 -22822.941 -22953.889 -22953.889 253.32775 253.32775 60427.145 60427.145 1265.67 1265.67 11000 -22820.161 -22820.161 -22951.778 -22951.778 254.62171 254.62171 60438.096 60438.096 1029.2208 1029.2208 Loop time of 246.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.530 hours/ns, 4.053 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.18 | 246.18 | 246.18 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047544 | 0.047544 | 0.047544 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46342 | 0.46342 | 0.46342 | 0.0 | 0.19 Other | | 0.01812 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.043953634116, Press = -9.61455354629228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22820.161 -22820.161 -22951.778 -22951.778 254.62171 254.62171 60438.096 60438.096 1029.2208 1029.2208 12000 -22823.453 -22823.453 -22953.999 -22953.999 252.5501 252.5501 60453.495 60453.495 -158.29644 -158.29644 Loop time of 232.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.504 hours/ns, 4.306 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.8 | 231.8 | 231.8 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27848 | 0.27848 | 0.27848 | 0.0 | 0.12 Other | | 0.02825 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.196328126629, Press = -9.28918533853842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22823.453 -22823.453 -22953.999 -22953.999 252.5501 252.5501 60453.495 60453.495 -158.29644 -158.29644 13000 -22821.192 -22821.192 -22951.372 -22951.372 251.84166 251.84166 60502.841 60502.841 -2086.4273 -2086.4273 Loop time of 248.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.348 ns/day, 68.982 hours/ns, 4.027 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.71 | 247.71 | 247.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068194 | 0.068194 | 0.068194 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50029 | 0.50029 | 0.50029 | 0.0 | 0.20 Other | | 0.05827 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.134540671982, Press = -4.52664350235406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22821.192 -22821.192 -22951.372 -22951.372 251.84166 251.84166 60502.841 60502.841 -2086.4273 -2086.4273 14000 -22825.023 -22825.023 -22955.776 -22955.776 252.95054 252.95054 60435.345 60435.345 791.28467 791.28467 Loop time of 256.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.281 hours/ns, 3.897 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.05 | 256.05 | 256.05 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088241 | 0.088241 | 0.088241 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45928 | 0.45928 | 0.45928 | 0.0 | 0.18 Other | | 0.01804 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.203329669135, Press = -0.625647773719377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22825.023 -22825.023 -22955.776 -22955.776 252.95054 252.95054 60435.345 60435.345 791.28467 791.28467 15000 -22819.344 -22819.344 -22951.689 -22951.689 256.02995 256.02995 60418.545 60418.545 2057.065 2057.065 Loop time of 251.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.343 ns/day, 69.964 hours/ns, 3.970 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.43 | 251.43 | 251.43 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027597 | 0.027597 | 0.027597 | 0.0 | 0.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34898 | 0.34898 | 0.34898 | 0.0 | 0.14 Other | | 0.05844 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.314802772329, Press = -2.5189773227545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22819.344 -22819.344 -22951.689 -22951.689 256.02995 256.02995 60418.545 60418.545 2057.065 2057.065 16000 -22824.626 -22824.626 -22955.08 -22955.08 252.37143 252.37143 60441.218 60441.218 556.64075 556.64075 Loop time of 248.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.347 ns/day, 69.075 hours/ns, 4.021 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.13 | 248.13 | 248.13 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048227 | 0.048227 | 0.048227 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43667 | 0.43667 | 0.43667 | 0.0 | 0.18 Other | | 0.05845 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.307033235824, Press = -5.04332656384085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22824.626 -22824.626 -22955.08 -22955.08 252.37143 252.37143 60441.218 60441.218 556.64075 556.64075 17000 -22821.909 -22821.909 -22952.504 -22952.504 252.645 252.645 60485.172 60485.172 -1413.0622 -1413.0622 Loop time of 261.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.330 ns/day, 72.628 hours/ns, 3.825 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.99 | 260.99 | 260.99 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028113 | 0.028113 | 0.028113 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42033 | 0.42033 | 0.42033 | 0.0 | 0.16 Other | | 0.01838 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.418091469189, Press = -4.3891354361398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22821.909 -22821.909 -22952.504 -22952.504 252.645 252.645 60485.172 60485.172 -1413.0622 -1413.0622 18000 -22824.196 -22824.196 -22956.478 -22956.478 255.90787 255.90787 60481.043 60481.043 -1277.8536 -1277.8536 Loop time of 250.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.346 ns/day, 69.462 hours/ns, 3.999 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.68 | 249.68 | 249.68 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08825 | 0.08825 | 0.08825 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28061 | 0.28061 | 0.28061 | 0.0 | 0.11 Other | | 0.01825 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.396459580719, Press = -0.0184708305686593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22824.196 -22824.196 -22956.478 -22956.478 255.90787 255.90787 60481.043 60481.043 -1277.8536 -1277.8536 19000 -22821.381 -22821.381 -22954.516 -22954.516 257.55722 257.55722 60418.072 60418.072 1829.7648 1829.7648 Loop time of 243.531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.355 ns/day, 67.647 hours/ns, 4.106 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.02 | 243.02 | 243.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088238 | 0.088238 | 0.088238 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40247 | 0.40247 | 0.40247 | 0.0 | 0.17 Other | | 0.01832 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.397746931231, Press = -1.26798810075022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22821.381 -22821.381 -22954.516 -22954.516 257.55722 257.55722 60418.072 60418.072 1829.7648 1829.7648 20000 -22823.399 -22823.399 -22954.387 -22954.387 253.40589 253.40589 60431.163 60431.163 1211.847 1211.847 Loop time of 239.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.490 hours/ns, 4.178 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.95 | 238.95 | 238.95 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028148 | 0.028148 | 0.028148 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34144 | 0.34144 | 0.34144 | 0.0 | 0.14 Other | | 0.03855 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.498978291088, Press = -4.19885289322179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22823.399 -22823.399 -22954.387 -22954.387 253.40589 253.40589 60431.163 60431.163 1211.847 1211.847 21000 -22816.586 -22816.586 -22951.327 -22951.327 260.66545 260.66545 60465.39 60465.39 -161.59489 -161.59489 Loop time of 263.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.328 hours/ns, 3.788 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.36 | 263.36 | 263.36 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078322 | 0.078322 | 0.078322 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48073 | 0.48073 | 0.48073 | 0.0 | 0.18 Other | | 0.05846 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.509567340451, Press = -3.63759240631988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22816.586 -22816.586 -22951.327 -22951.327 260.66545 260.66545 60465.39 60465.39 -161.59489 -161.59489 22000 -22825.928 -22825.928 -22955.257 -22955.257 250.1947 250.1947 60469.146 60469.146 -617.7433 -617.7433 Loop time of 243.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.355 ns/day, 67.595 hours/ns, 4.109 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.94 | 242.94 | 242.94 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068373 | 0.068373 | 0.068373 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31989 | 0.31989 | 0.31989 | 0.0 | 0.13 Other | | 0.01826 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.558203643089, Press = -2.78623274814283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22825.928 -22825.928 -22955.257 -22955.257 250.1947 250.1947 60469.146 60469.146 -617.7433 -617.7433 23000 -22821.747 -22821.747 -22951.595 -22951.595 251.19964 251.19964 60486.724 60486.724 -1317.7657 -1317.7657 Loop time of 214.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.530 hours/ns, 4.666 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.96 | 213.96 | 213.96 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048126 | 0.048126 | 0.048126 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28103 | 0.28103 | 0.28103 | 0.0 | 0.13 Other | | 0.01821 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.596790840571, Press = -2.54577186309227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22821.747 -22821.747 -22951.595 -22951.595 251.19964 251.19964 60486.724 60486.724 -1317.7657 -1317.7657 24000 -22821.658 -22821.658 -22951.849 -22951.849 251.86308 251.86308 60479.323 60479.323 -1070.6538 -1070.6538 Loop time of 222.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.823 hours/ns, 4.493 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.17 | 222.17 | 222.17 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028219 | 0.028219 | 0.028219 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32241 | 0.32241 | 0.32241 | 0.0 | 0.14 Other | | 0.03836 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.587175048436, Press = -0.577804418041605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22821.658 -22821.658 -22951.849 -22951.849 251.86308 251.86308 60479.323 60479.323 -1070.6538 -1070.6538 25000 -22824.631 -22824.631 -22955.493 -22955.493 253.16271 253.16271 60394.44 60394.44 3166.6848 3166.6848 Loop time of 204.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.692 hours/ns, 4.900 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.68 | 203.68 | 203.68 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25978 | 0.25978 | 0.25978 | 0.0 | 0.13 Other | | 0.03833 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.542677331991, Press = -0.197858087230103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22824.631 -22824.631 -22955.493 -22955.493 253.16271 253.16271 60394.44 60394.44 3166.6848 3166.6848 26000 -22824.701 -22824.701 -22954.021 -22954.021 250.17822 250.17822 60415.305 60415.305 1945.9504 1945.9504 Loop time of 223.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 61.965 hours/ns, 4.483 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.56 | 222.56 | 222.56 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31078 | 0.31078 | 0.31078 | 0.0 | 0.14 Other | | 0.07854 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.511214117331, Press = -1.8395438539709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22824.701 -22824.701 -22954.021 -22954.021 250.17822 250.17822 60415.305 60415.305 1945.9504 1945.9504 27000 -22819.152 -22819.152 -22952.522 -22952.522 258.01347 258.01347 60430.598 60430.598 1284.5627 1284.5627 Loop time of 214.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.660 hours/ns, 4.656 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.32 | 214.32 | 214.32 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068735 | 0.068735 | 0.068735 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33474 | 0.33474 | 0.33474 | 0.0 | 0.16 Other | | 0.04845 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.535292176464, Press = -1.213016843654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22819.152 -22819.152 -22952.522 -22952.522 258.01347 258.01347 60430.598 60430.598 1284.5627 1284.5627 28000 -22821.877 -22821.877 -22952.709 -22952.709 253.10479 253.10479 60453.267 60453.267 315.824 315.824 Loop time of 204.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.935 hours/ns, 4.879 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.47 | 204.47 | 204.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048608 | 0.048608 | 0.048608 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42664 | 0.42664 | 0.42664 | 0.0 | 0.21 Other | | 0.01908 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.606015593903, Press = -2.6774182285112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22821.877 -22821.877 -22952.709 -22952.709 253.10479 253.10479 60453.267 60453.267 315.824 315.824 29000 -22822.921 -22822.921 -22954.46 -22954.46 254.47084 254.47084 60443.488 60443.488 631.93375 631.93375 Loop time of 205.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.058 hours/ns, 4.868 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.08 | 205.08 | 205.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05871 | 0.05871 | 0.05871 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23081 | 0.23081 | 0.23081 | 0.0 | 0.11 Other | | 0.03847 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.578123552985, Press = -1.52239099198701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22822.921 -22822.921 -22954.46 -22954.46 254.47084 254.47084 60443.488 60443.488 631.93375 631.93375 30000 -22823.378 -22823.378 -22953.503 -22953.503 251.73651 251.73651 60410.804 60410.804 2280.0146 2280.0146 Loop time of 246.768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.547 hours/ns, 4.052 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.29 | 246.29 | 246.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0404 | 0.0404 | 0.0404 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41352 | 0.41352 | 0.41352 | 0.0 | 0.17 Other | | 0.02879 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.582039248666, Press = -2.18372030024766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22823.378 -22823.378 -22953.503 -22953.503 251.73651 251.73651 60410.804 60410.804 2280.0146 2280.0146 31000 -22821.767 -22821.767 -22954.924 -22954.924 257.59978 257.59978 60485.768 60485.768 -1456.9759 -1456.9759 Loop time of 255.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.051 hours/ns, 3.910 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.2 | 255.2 | 255.2 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053503 | 0.053503 | 0.053503 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49702 | 0.49702 | 0.49702 | 0.0 | 0.19 Other | | 0.03132 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.593786752771, Press = -2.61622034445343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22821.767 -22821.767 -22954.924 -22954.924 257.59978 257.59978 60485.768 60485.768 -1456.9759 -1456.9759 32000 -22823.167 -22823.167 -22952.944 -22952.944 251.0638 251.0638 60458.324 60458.324 -161.72429 -161.72429 Loop time of 238.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.130 hours/ns, 4.200 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.56 | 237.56 | 237.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07969 | 0.07969 | 0.07969 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.3672 | 0.3672 | 0.3672 | 0.0 | 0.15 Other | | 0.06169 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.534705484883, Press = -0.0874177868213363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22823.167 -22823.167 -22952.944 -22952.944 251.0638 251.0638 60458.324 60458.324 -161.72429 -161.72429 33000 -22822.06 -22822.06 -22953.33 -22953.33 253.9495 253.9495 60431.399 60431.399 987.67845 987.67845 Loop time of 151.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.571 ns/day, 42.007 hours/ns, 6.613 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.93 | 150.93 | 150.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060511 | 0.060511 | 0.060511 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21349 | 0.21349 | 0.21349 | 0.0 | 0.14 Other | | 0.01863 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.545588378148, Press = -0.84219880030415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22822.06 -22822.06 -22953.33 -22953.33 253.9495 253.9495 60431.399 60431.399 987.67845 987.67845 34000 -22824.384 -22824.384 -22954.218 -22954.218 251.17272 251.17272 60437.788 60437.788 688.8964 688.8964 Loop time of 139.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.729 hours/ns, 7.172 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.13 | 139.13 | 139.13 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029109 | 0.029109 | 0.029109 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23137 | 0.23137 | 0.23137 | 0.0 | 0.17 Other | | 0.03872 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.586592675991, Press = -1.9870651630151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22824.384 -22824.384 -22954.218 -22954.218 251.17272 251.17272 60437.788 60437.788 688.8964 688.8964 35000 -22820.281 -22820.281 -22953.595 -22953.595 257.90495 257.90495 60457.588 60457.588 120.24484 120.24484 Loop time of 136.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.634 ns/day, 37.848 hours/ns, 7.339 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.04 | 136.04 | 136.04 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029527 | 0.029527 | 0.029527 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.12 Other | | 0.01889 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.554395751514, Press = -1.412866750308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22820.281 -22820.281 -22953.595 -22953.595 257.90495 257.90495 60457.588 60457.588 120.24484 120.24484 36000 -22823.195 -22823.195 -22952.282 -22952.282 249.72874 249.72874 60471.776 60471.776 -629.67535 -629.67535 Loop time of 206.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.380 hours/ns, 4.841 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.17 | 206.17 | 206.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077103 | 0.077103 | 0.077103 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29299 | 0.29299 | 0.29299 | 0.0 | 0.14 Other | | 0.02724 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.549626647866, Press = -1.57028176643953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22823.195 -22823.195 -22952.282 -22952.282 249.72874 249.72874 60471.776 60471.776 -629.67535 -629.67535 37000 -22823.905 -22823.905 -22955.64 -22955.64 254.84989 254.84989 60465.747 60465.747 -624.1945 -624.1945 Loop time of 221.182 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.440 hours/ns, 4.521 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.75 | 220.75 | 220.75 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057476 | 0.057476 | 0.057476 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29433 | 0.29433 | 0.29433 | 0.0 | 0.13 Other | | 0.082 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.570010797136, Press = -1.36226831029195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22823.905 -22823.905 -22955.64 -22955.64 254.84989 254.84989 60465.747 60465.747 -624.1945 -624.1945 38000 -22820.273 -22820.273 -22952.538 -22952.538 255.87499 255.87499 60447.089 60447.089 471.18094 471.18094 Loop time of 216.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.074 hours/ns, 4.624 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.87 | 215.87 | 215.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064493 | 0.064493 | 0.064493 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31984 | 0.31984 | 0.31984 | 0.0 | 0.15 Other | | 0.01789 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.600642398738, Press = -1.21545281642251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22820.273 -22820.273 -22952.538 -22952.538 255.87499 255.87499 60447.089 60447.089 471.18094 471.18094 39000 -22823.648 -22823.648 -22954.921 -22954.921 253.95499 253.95499 60491.084 60491.084 -1737.1861 -1737.1861 Loop time of 193.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.844 hours/ns, 5.159 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.45 | 193.45 | 193.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070537 | 0.070537 | 0.070537 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25848 | 0.25848 | 0.25848 | 0.0 | 0.13 Other | | 0.06153 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.622368546432, Press = -2.36574517216988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22823.648 -22823.648 -22954.921 -22954.921 253.95499 253.95499 60491.084 60491.084 -1737.1861 -1737.1861 40000 -22826.012 -22826.012 -22956.795 -22956.795 253.0075 253.0075 60507.496 60507.496 -2758.9774 -2758.9774 Loop time of 229.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.813 hours/ns, 4.353 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.19 | 229.19 | 229.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04711 | 0.04711 | 0.04711 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42511 | 0.42511 | 0.42511 | 0.0 | 0.19 Other | | 0.06149 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.637304297482, Press = -1.16594536484615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22826.012 -22826.012 -22956.795 -22956.795 253.0075 253.0075 60507.496 60507.496 -2758.9774 -2758.9774 41000 -22822.904 -22822.904 -22954.19 -22954.19 253.98055 253.98055 60446.498 60446.498 235.71429 235.71429 Loop time of 253.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.394 hours/ns, 3.946 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.85 | 252.85 | 252.85 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045171 | 0.045171 | 0.045171 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45772 | 0.45772 | 0.45772 | 0.0 | 0.18 Other | | 0.06672 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.578898161444, Press = -0.122567034348807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22822.904 -22822.904 -22954.19 -22954.19 253.98055 253.98055 60446.498 60446.498 235.71429 235.71429 42000 -22825.277 -22825.277 -22953.046 -22953.046 247.17749 247.17749 60427.861 60427.861 1184.5184 1184.5184 Loop time of 207.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.573 hours/ns, 4.825 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.89 | 206.89 | 206.89 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045177 | 0.045177 | 0.045177 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26209 | 0.26209 | 0.26209 | 0.0 | 0.13 Other | | 0.06722 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.56591433683, Press = -0.502502688847129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22825.277 -22825.277 -22953.046 -22953.046 247.17749 247.17749 60427.861 60427.861 1184.5184 1184.5184 43000 -22822.834 -22822.834 -22954.082 -22954.082 253.90796 253.90796 60444.175 60444.175 479.00525 479.00525 Loop time of 132.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.689 hours/ns, 7.571 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.82 | 131.82 | 131.82 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029033 | 0.029033 | 0.029033 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21415 | 0.21415 | 0.21415 | 0.0 | 0.16 Other | | 0.0189 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.539187213714, Press = -0.929021834508479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22822.834 -22822.834 -22954.082 -22954.082 253.90796 253.90796 60444.175 60444.175 479.00525 479.00525 44000 -22818.917 -22818.917 -22952.089 -22952.089 257.62986 257.62986 60434.828 60434.828 1329.4955 1329.4955 Loop time of 191.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.154 hours/ns, 5.226 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.85 | 190.85 | 190.85 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067709 | 0.067709 | 0.067709 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36052 | 0.36052 | 0.36052 | 0.0 | 0.19 Other | | 0.07362 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.538299978191, Press = -1.04053334904136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22818.917 -22818.917 -22952.089 -22952.089 257.62986 257.62986 60434.828 60434.828 1329.4955 1329.4955 45000 -22824.978 -22824.978 -22953.586 -22953.586 248.8007 248.8007 60463.824 60463.824 -190.94713 -190.94713 Loop time of 234.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.184 hours/ns, 4.261 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.13 | 234.13 | 234.13 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080762 | 0.080762 | 0.080762 | 0.0 | 0.03 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.40498 | 0.40498 | 0.40498 | 0.0 | 0.17 Other | | 0.0504 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.560546589033, Press = -1.8572564603122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22824.978 -22824.978 -22953.586 -22953.586 248.8007 248.8007 60463.824 60463.824 -190.94713 -190.94713 46000 -22825.564 -22825.564 -22954.5 -22954.5 249.43582 249.43582 60462.485 60462.485 -461.58967 -461.58967 Loop time of 239.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.401 hours/ns, 4.183 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.6 | 238.6 | 238.6 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050802 | 0.050802 | 0.050802 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34688 | 0.34688 | 0.34688 | 0.0 | 0.15 Other | | 0.04653 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.557814565724, Press = -1.01900797705918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22825.564 -22825.564 -22954.5 -22954.5 249.43582 249.43582 60462.485 60462.485 -461.58967 -461.58967 47000 -22826.308 -22826.308 -22955.733 -22955.733 250.38137 250.38137 60470.151 60470.151 -1001.1298 -1001.1298 Loop time of 231.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.256 hours/ns, 4.323 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.77 | 230.77 | 230.77 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064135 | 0.064135 | 0.064135 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44458 | 0.44458 | 0.44458 | 0.0 | 0.19 Other | | 0.04415 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168002 ave 168002 max 168002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168002 Ave neighs/atom = 42.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.527355021744, Press = -1.07465314883617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22826.308 -22826.308 -22955.733 -22955.733 250.38137 250.38137 60470.151 60470.151 -1001.1298 -1001.1298 48000 -22822.827 -22822.827 -22955.291 -22955.291 256.26006 256.26006 60493.469 60493.469 -2032.688 -2032.688 Loop time of 219.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.916 hours/ns, 4.560 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.88 | 218.88 | 218.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054497 | 0.054497 | 0.054497 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.34704 | 0.34704 | 0.34704 | 0.0 | 0.16 Other | | 0.01792 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.51307950966, Press = -0.117411510161956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22822.827 -22822.827 -22955.291 -22955.291 256.26006 256.26006 60493.469 60493.469 -2032.688 -2032.688 49000 -22820.159 -22820.159 -22953.703 -22953.703 258.34894 258.34894 60439.164 60439.164 696.1076 696.1076 Loop time of 214.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.656 hours/ns, 4.656 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.26 | 214.26 | 214.26 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043355 | 0.043355 | 0.043355 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41386 | 0.41386 | 0.41386 | 0.0 | 0.19 Other | | 0.04581 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.48235302925, Press = -0.352225944107812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22820.159 -22820.159 -22953.703 -22953.703 258.34894 258.34894 60439.164 60439.164 696.1076 696.1076 50000 -22822.424 -22822.424 -22954.9 -22954.9 256.28437 256.28437 60445.893 60445.893 427.0627 427.0627 Loop time of 197.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.768 hours/ns, 5.072 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.74 | 196.74 | 196.74 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34548 | 0.34548 | 0.34548 | 0.0 | 0.18 Other | | 0.04268 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.48276669465, Press = -1.19915933404166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22822.424 -22822.424 -22954.9 -22954.9 256.28437 256.28437 60445.893 60445.893 427.0627 427.0627 51000 -22821.341 -22821.341 -22952.941 -22952.941 254.58893 254.58893 60468.832 60468.832 -594.0732 -594.0732 Loop time of 209.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.246 hours/ns, 4.769 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.34 | 209.34 | 209.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28564 | 0.28564 | 0.28564 | 0.0 | 0.14 Other | | 0.02312 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.512534703146, Press = -0.933702345389358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22821.341 -22821.341 -22952.941 -22952.941 254.58893 254.58893 60468.832 60468.832 -594.0732 -594.0732 52000 -22822.96 -22822.96 -22955.198 -22955.198 255.8233 255.8233 60488.029 60488.029 -1500.0709 -1500.0709 Loop time of 222.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.866 hours/ns, 4.490 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.38 | 222.38 | 222.38 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23928 | 0.23928 | 0.23928 | 0.0 | 0.11 Other | | 0.054 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.52034521524, Press = -0.707599796955592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22822.96 -22822.96 -22955.198 -22955.198 255.8233 255.8233 60488.029 60488.029 -1500.0709 -1500.0709 53000 -22825.509 -22825.509 -22954.602 -22954.602 249.73896 249.73896 60463.985 60463.985 -478.80898 -478.80898 Loop time of 214.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.642 hours/ns, 4.657 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.25 | 214.25 | 214.25 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061865 | 0.061865 | 0.061865 | 0.0 | 0.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.36235 | 0.36235 | 0.36235 | 0.0 | 0.17 Other | | 0.03823 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.526806084698, Press = -0.210063668207783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22825.509 -22825.509 -22954.602 -22954.602 249.73896 249.73896 60463.985 60463.985 -478.80898 -478.80898 54000 -22823.353 -22823.353 -22954.818 -22954.818 254.32723 254.32723 60449.436 60449.436 390.98003 390.98003 Loop time of 149.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.623 hours/ns, 6.674 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.58 | 149.58 | 149.58 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048652 | 0.048652 | 0.048652 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18993 | 0.18993 | 0.18993 | 0.0 | 0.13 Other | | 0.01899 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.5207578427, Press = -1.15870858481126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22823.353 -22823.353 -22954.818 -22954.818 254.32723 254.32723 60449.436 60449.436 390.98003 390.98003 55000 -22823.663 -22823.663 -22952.437 -22952.437 249.12264 249.12264 60464.605 60464.605 -370.15473 -370.15473 Loop time of 110.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.589 hours/ns, 9.081 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.91 | 109.91 | 109.91 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029667 | 0.029667 | 0.029667 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.15 Other | | 0.0191 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.515467065163, Press = -1.00843330679147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22823.663 -22823.663 -22952.437 -22952.437 249.12264 249.12264 60464.605 60464.605 -370.15473 -370.15473 56000 -22821.496 -22821.496 -22952.328 -22952.328 253.10197 253.10197 60464.807 60464.807 -278.78181 -278.78181 Loop time of 109.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.394 hours/ns, 9.139 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.21 | 109.21 | 109.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029344 | 0.029344 | 0.029344 | 0.0 | 0.03 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.16126 | 0.16126 | 0.16126 | 0.0 | 0.15 Other | | 0.0218 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.52020449324, Press = -0.827514003778562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22821.496 -22821.496 -22952.328 -22952.328 253.10197 253.10197 60464.807 60464.807 -278.78181 -278.78181 57000 -22824.16 -22824.16 -22954.002 -22954.002 251.18873 251.18873 60467.313 60467.313 -754.12903 -754.12903 Loop time of 104.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.910 hours/ns, 9.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.87 | 103.87 | 103.87 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028816 | 0.028816 | 0.028816 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.15 Other | | 0.01877 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.482719177772, Press = -0.828202153565501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22824.16 -22824.16 -22954.002 -22954.002 251.18873 251.18873 60467.313 60467.313 -754.12903 -754.12903 58000 -22823.135 -22823.135 -22954.109 -22954.109 253.3763 253.3763 60459.06 60459.06 51.426715 51.426715 Loop time of 103.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.847 hours/ns, 9.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.64 | 103.64 | 103.64 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028964 | 0.028964 | 0.028964 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.16 Other | | 0.0189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.466047892207, Press = -0.331683075667972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22823.135 -22823.135 -22954.109 -22954.109 253.3763 253.3763 60459.06 60459.06 51.426715 51.426715 59000 -22823.312 -22823.312 -22954.025 -22954.025 252.87383 252.87383 60436.813 60436.813 926.96332 926.96332 Loop time of 103.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.881 hours/ns, 9.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.76 | 103.76 | 103.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029069 | 0.029069 | 0.029069 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.15 Other | | 0.01876 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.431545126421, Press = -0.52652752184085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22823.312 -22823.312 -22954.025 -22954.025 252.87383 252.87383 60436.813 60436.813 926.96332 926.96332 60000 -22825.459 -22825.459 -22955.328 -22955.328 251.23862 251.23862 60448.329 60448.329 249.48087 249.48087 Loop time of 103.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.835 ns/day, 28.733 hours/ns, 9.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.23 | 103.23 | 103.23 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028999 | 0.028999 | 0.028999 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.16 Other | | 0.01886 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.429723918558, Press = -1.37643347803958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22825.459 -22825.459 -22955.328 -22955.328 251.23862 251.23862 60448.329 60448.329 249.48087 249.48087 61000 -22824.038 -22824.038 -22953.623 -22953.623 250.68945 250.68945 60464.461 60464.461 -442.17127 -442.17127 Loop time of 103.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.777 hours/ns, 9.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.39 | 103.39 | 103.39 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028955 | 0.028955 | 0.028955 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.15 Other | | 0.01888 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.425112285431, Press = -1.13639103536357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22824.038 -22824.038 -22953.623 -22953.623 250.68945 250.68945 60464.461 60464.461 -442.17127 -442.17127 62000 -22821.445 -22821.445 -22954.905 -22954.905 258.18782 258.18782 60513.585 60513.585 -2780.1694 -2780.1694 Loop time of 103.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.855 hours/ns, 9.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.67 | 103.67 | 103.67 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029482 | 0.029482 | 0.029482 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.16 Other | | 0.01887 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.412008464308, Press = -0.825907965524042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22821.445 -22821.445 -22954.905 -22954.905 258.18782 258.18782 60513.585 60513.585 -2780.1694 -2780.1694 63000 -22825.434 -22825.434 -22956.598 -22956.598 253.74539 253.74539 60469.376 60469.376 -704.25195 -704.25195 Loop time of 104.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.993 hours/ns, 9.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.16 | 104.16 | 104.16 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029093 | 0.029093 | 0.029093 | 0.0 | 0.03 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.16517 | 0.16517 | 0.16517 | 0.0 | 0.16 Other | | 0.01891 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.41071422902, Press = -0.545824969061435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22825.434 -22825.434 -22956.598 -22956.598 253.74539 253.74539 60469.376 60469.376 -704.25195 -704.25195 64000 -22824.977 -22824.977 -22955.687 -22955.687 252.86613 252.86613 60466.319 60466.319 -760.30621 -760.30621 Loop time of 103.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.846 hours/ns, 9.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.64 | 103.64 | 103.64 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028873 | 0.028873 | 0.028873 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.16 Other | | 0.01874 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.419525263425, Press = -0.659138406627401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22824.977 -22824.977 -22955.687 -22955.687 252.86613 252.86613 60466.319 60466.319 -760.30621 -760.30621 65000 -22821.882 -22821.882 -22953.066 -22953.066 253.78521 253.78521 60479.958 60479.958 -1173.9278 -1173.9278 Loop time of 104.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.895 hours/ns, 9.613 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.81 | 103.81 | 103.81 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029157 | 0.029157 | 0.029157 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.16 Other | | 0.01917 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.411916446448, Press = -1.07938538402568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22821.882 -22821.882 -22953.066 -22953.066 253.78521 253.78521 60479.958 60479.958 -1173.9278 -1173.9278 66000 -22821.227 -22821.227 -22954.659 -22954.659 258.13215 258.13215 60471.457 60471.457 -712.41716 -712.41716 Loop time of 103.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.859 hours/ns, 9.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.68 | 103.68 | 103.68 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.16 Other | | 0.01876 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.423844223051, Press = -0.274420974321265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22821.227 -22821.227 -22954.659 -22954.659 258.13215 258.13215 60471.457 60471.457 -712.41716 -712.41716 67000 -22826.383 -22826.383 -22953.171 -22953.171 245.27969 245.27969 60468.457 60468.457 -613.10361 -613.10361 Loop time of 104.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.984 hours/ns, 9.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.13 | 104.13 | 104.13 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029367 | 0.029367 | 0.029367 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.15 Other | | 0.01875 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168002 ave 168002 max 168002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168002 Ave neighs/atom = 42.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.425611604313, Press = -0.880316523792028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22826.383 -22826.383 -22953.171 -22953.171 245.27969 245.27969 60468.457 60468.457 -613.10361 -613.10361 68000 -22823.932 -22823.932 -22954.453 -22954.453 252.50179 252.50179 60479.184 60479.184 -1071.5593 -1071.5593 Loop time of 103.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.870 hours/ns, 9.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.72 | 103.72 | 103.72 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029085 | 0.029085 | 0.029085 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.16 Other | | 0.01879 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.41482918551, Press = -0.772028005331557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22823.932 -22823.932 -22954.453 -22954.453 252.50179 252.50179 60479.184 60479.184 -1071.5593 -1071.5593 69000 -22821.313 -22821.313 -22953.325 -22953.325 255.38568 255.38568 60444.834 60444.834 725.85576 725.85576 Loop time of 103.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.874 hours/ns, 9.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.74 | 103.74 | 103.74 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029335 | 0.029335 | 0.029335 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 0.0 | 0.16 Other | | 0.01886 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415171317824, Press = -0.629052203435332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22821.313 -22821.313 -22953.325 -22953.325 255.38568 255.38568 60444.834 60444.834 725.85576 725.85576 70000 -22826.934 -22826.934 -22955.45 -22955.45 248.62202 248.62202 60475.184 60475.184 -1103.1281 -1103.1281 Loop time of 104.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.951 hours/ns, 9.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.01 | 104.01 | 104.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029482 | 0.029482 | 0.029482 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.16 Other | | 0.01874 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.398465344455, Press = -0.39067241109634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22826.934 -22826.934 -22955.45 -22955.45 248.62202 248.62202 60475.184 60475.184 -1103.1281 -1103.1281 71000 -22821.793 -22821.793 -22953.336 -22953.336 254.47914 254.47914 60420.521 60420.521 1703.5542 1703.5542 Loop time of 103.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.826 hours/ns, 9.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028993 | 0.028993 | 0.028993 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.16 Other | | 0.01869 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.369648744269, Press = 0.0831749894381054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22821.793 -22821.793 -22953.336 -22953.336 254.47914 254.47914 60420.521 60420.521 1703.5542 1703.5542 72000 -22827.012 -22827.012 -22957.125 -22957.125 251.71209 251.71209 60403.789 60403.789 2235.889 2235.889 Loop time of 103.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.811 hours/ns, 9.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.51 | 103.51 | 103.51 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029177 | 0.029177 | 0.029177 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16143 | 0.16143 | 0.16143 | 0.0 | 0.16 Other | | 0.01894 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.346624568008, Press = -0.523252971610535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22827.012 -22827.012 -22957.125 -22957.125 251.71209 251.71209 60403.789 60403.789 2235.889 2235.889 73000 -22820.121 -22820.121 -22953.79 -22953.79 258.59291 258.59291 60435.261 60435.261 1117.7264 1117.7264 Loop time of 103.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.879 hours/ns, 9.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.75 | 103.75 | 103.75 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029275 | 0.029275 | 0.029275 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.15 Other | | 0.01896 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.332254893499, Press = -0.752484828495335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22820.121 -22820.121 -22953.79 -22953.79 258.59291 258.59291 60435.261 60435.261 1117.7264 1117.7264 74000 -22822.785 -22822.785 -22952.66 -22952.66 251.25163 251.25163 60478.812 60478.812 -1031.8568 -1031.8568 Loop time of 103.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.885 hours/ns, 9.617 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.78 | 103.78 | 103.78 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029059 | 0.029059 | 0.029059 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.15 Other | | 0.01864 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.308401310407, Press = -0.554850485480272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22822.785 -22822.785 -22952.66 -22952.66 251.25163 251.25163 60478.812 60478.812 -1031.8568 -1031.8568 75000 -22825.677 -22825.677 -22955.064 -22955.064 250.30734 250.30734 60440.696 60440.696 632.21567 632.21567 Loop time of 103.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.820 hours/ns, 9.638 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.54 | 103.54 | 103.54 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029235 | 0.029235 | 0.029235 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.16 Other | | 0.01893 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.295286405269, Press = -0.589537534328518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22825.677 -22825.677 -22955.064 -22955.064 250.30734 250.30734 60440.696 60440.696 632.21567 632.21567 76000 -22821.334 -22821.334 -22955.498 -22955.498 259.55117 259.55117 60416.894 60416.894 1866.0889 1866.0889 Loop time of 103.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.864 hours/ns, 9.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.7 | 103.7 | 103.7 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02913 | 0.02913 | 0.02913 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.16 Other | | 0.01885 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.27638031141, Press = -0.847382447709723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22821.334 -22821.334 -22955.498 -22955.498 259.55117 259.55117 60416.894 60416.894 1866.0889 1866.0889 77000 -22823.527 -22823.527 -22954.387 -22954.387 253.15728 253.15728 60487.711 60487.711 -1589.9896 -1589.9896 Loop time of 103.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.818 hours/ns, 9.639 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.54 | 103.54 | 103.54 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02918 | 0.02918 | 0.02918 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.16 Other | | 0.01882 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.262696989979, Press = -1.05151172428499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22823.527 -22823.527 -22954.387 -22954.387 253.15728 253.15728 60487.711 60487.711 -1589.9896 -1589.9896 78000 -22820.274 -22820.274 -22952.495 -22952.495 255.79026 255.79026 60461.087 60461.087 -368.1908 -368.1908 Loop time of 103.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.882 hours/ns, 9.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.77 | 103.77 | 103.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029237 | 0.029237 | 0.029237 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.15 Other | | 0.01869 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.262211166511, Press = -0.419660372277525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22820.274 -22820.274 -22952.495 -22952.495 255.79026 255.79026 60461.087 60461.087 -368.1908 -368.1908 79000 -22823.58 -22823.58 -22953.284 -22953.284 250.92077 250.92077 60453.663 60453.663 46.726879 46.726879 Loop time of 103.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.786 hours/ns, 9.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.42 | 103.42 | 103.42 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028949 | 0.028949 | 0.028949 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.16 Other | | 0.01884 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.26731778914, Press = -0.499028480658312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22823.58 -22823.58 -22953.284 -22953.284 250.92077 250.92077 60453.663 60453.663 46.726879 46.726879 80000 -22827.03 -22827.03 -22956.593 -22956.593 250.64864 250.64864 60406.769 60406.769 2266.8403 2266.8403 Loop time of 103.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.850 hours/ns, 9.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.65 | 103.65 | 103.65 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029093 | 0.029093 | 0.029093 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.15 Other | | 0.01859 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.259440243239, Press = -0.521475599329585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22827.03 -22827.03 -22956.593 -22956.593 250.64864 250.64864 60406.769 60406.769 2266.8403 2266.8403 81000 -22820.186 -22820.186 -22952.43 -22952.43 255.836 255.836 60415.012 60415.012 2391.0191 2391.0191 Loop time of 103.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.882 hours/ns, 9.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.77 | 103.77 | 103.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029341 | 0.029341 | 0.029341 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.15 Other | | 0.01874 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168002 ave 168002 max 168002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168002 Ave neighs/atom = 42.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247394068061, Press = -1.17590114341541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22820.186 -22820.186 -22952.43 -22952.43 255.836 255.836 60415.012 60415.012 2391.0191 2391.0191 82000 -22824.376 -22824.376 -22956.301 -22956.301 255.21878 255.21878 60473.142 60473.142 -951.89755 -951.89755 Loop time of 103.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.794 hours/ns, 9.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.45 | 103.45 | 103.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028769 | 0.028769 | 0.028769 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16031 | 0.16031 | 0.16031 | 0.0 | 0.15 Other | | 0.01866 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.240881016239, Press = -0.725619877279714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22824.376 -22824.376 -22956.301 -22956.301 255.21878 255.21878 60473.142 60473.142 -951.89755 -951.89755 83000 -22822.763 -22822.763 -22954.595 -22954.595 255.03647 255.03647 60469.812 60469.812 -538.15849 -538.15849 Loop time of 104.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.911 hours/ns, 9.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.87 | 103.87 | 103.87 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029064 | 0.029064 | 0.029064 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16126 | 0.16126 | 0.16126 | 0.0 | 0.15 Other | | 0.01887 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.235932679448, Press = -0.383406305158533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22822.763 -22822.763 -22954.595 -22954.595 255.03647 255.03647 60469.812 60469.812 -538.15849 -538.15849 84000 -22822.236 -22822.236 -22954.359 -22954.359 255.6007 255.6007 60412.822 60412.822 1967.512 1967.512 Loop time of 104.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.905 hours/ns, 9.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.85 | 103.85 | 103.85 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029195 | 0.029195 | 0.029195 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.15 Other | | 0.01998 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.226651392543, Press = -0.314069091554245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22822.236 -22822.236 -22954.359 -22954.359 255.6007 255.6007 60412.822 60412.822 1967.512 1967.512 85000 -22823.79 -22823.79 -22954.97 -22954.97 253.77518 253.77518 60460.199 60460.199 -116.66116 -116.66116 Loop time of 103.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.861 hours/ns, 9.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.69 | 103.69 | 103.69 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029184 | 0.029184 | 0.029184 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.16 Other | | 0.01875 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.224590534738, Press = -1.07018000180181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22823.79 -22823.79 -22954.97 -22954.97 253.77518 253.77518 60460.199 60460.199 -116.66116 -116.66116 86000 -22821.093 -22821.093 -22952.584 -22952.584 254.37891 254.37891 60494.062 60494.062 -1627.3063 -1627.3063 Loop time of 103.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.827 hours/ns, 9.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.57 | 103.57 | 103.57 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029239 | 0.029239 | 0.029239 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.16 Other | | 0.01855 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.227698664337, Press = -0.562223089825184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22821.093 -22821.093 -22952.584 -22952.584 254.37891 254.37891 60494.062 60494.062 -1627.3063 -1627.3063 87000 -22825.051 -22825.051 -22953.954 -22953.954 249.3712 249.3712 60469.434 60469.434 -666.60972 -666.60972 Loop time of 104.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.951 hours/ns, 9.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.02 | 104.02 | 104.02 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02911 | 0.02911 | 0.02911 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.15 Other | | 0.01875 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232370294186, Press = -0.685826698676888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -22825.051 -22825.051 -22953.954 -22953.954 249.3712 249.3712 60469.434 60469.434 -666.60972 -666.60972 88000 -22821.106 -22821.106 -22952.582 -22952.582 254.35057 254.35057 60494.863 60494.863 -1807.3888 -1807.3888 Loop time of 100.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.823 hours/ns, 9.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.954 | 99.954 | 99.954 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028682 | 0.028682 | 0.028682 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15979 | 0.15979 | 0.15979 | 0.0 | 0.16 Other | | 0.01846 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.241447831967, Press = -0.725464383283724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -22821.106 -22821.106 -22952.582 -22952.582 254.35057 254.35057 60494.863 60494.863 -1807.3888 -1807.3888 89000 -22822.104 -22822.104 -22953.754 -22953.754 254.68653 254.68653 60473.685 60473.685 -748.50815 -748.50815 Loop time of 100.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.013 hours/ns, 9.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.64 | 100.64 | 100.64 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028701 | 0.028701 | 0.028701 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1579 | 0.1579 | 0.1579 | 0.0 | 0.16 Other | | 0.01845 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.241308742832, Press = -0.728702597479257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -22822.104 -22822.104 -22953.754 -22953.754 254.68653 254.68653 60473.685 60473.685 -748.50815 -748.50815 90000 -22827.303 -22827.303 -22956.927 -22956.927 250.76774 250.76774 60497.37 60497.37 -2125.6699 -2125.6699 Loop time of 99.3677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.602 hours/ns, 10.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.163 | 99.163 | 99.163 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02859 | 0.02859 | 0.02859 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1572 | 0.1572 | 0.1572 | 0.0 | 0.16 Other | | 0.01841 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.234604181552, Press = -0.60726683244321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -22827.303 -22827.303 -22956.927 -22956.927 250.76774 250.76774 60497.37 60497.37 -2125.6699 -2125.6699 91000 -22821.883 -22821.883 -22951.816 -22951.816 251.36333 251.36333 60485.429 60485.429 -1137.6481 -1137.6481 Loop time of 99.9167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.755 hours/ns, 10.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.713 | 99.713 | 99.713 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02835 | 0.02835 | 0.02835 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15708 | 0.15708 | 0.15708 | 0.0 | 0.16 Other | | 0.01821 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 60455.6909577625 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0