# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8510001525282864*${_u_distance} variable latticeconst_converted equal 2.8510001525282864*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100015252829 Lattice spacing in x,y,z = 2.8510002 2.8510002 2.8510002 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510002 28.510002 28.510002) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.504770342 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(1*1*${_u_distance}) variable V0_metal equal 23173.504770342/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.504770342*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.504770342 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.0841 -8499.0841 -8579.9993 -8579.9993 313.15 313.15 23173.505 23173.505 3729.5713 3729.5713 1000 -8414.666 -8414.666 -8495.0818 -8495.0818 311.21765 311.21765 23390.947 23390.947 99.10361 99.10361 Loop time of 40.3458 on 1 procs for 1000 steps with 2000 atoms Performance: 2.141 ns/day, 11.207 hours/ns, 24.786 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.209 | 40.209 | 40.209 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045105 | 0.045105 | 0.045105 | 0.0 | 0.11 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.081136 | 0.081136 | 0.081136 | 0.0 | 0.20 Other | | 0.01019 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.666 -8414.666 -8495.0818 -8495.0818 311.21765 311.21765 23390.947 23390.947 99.10361 99.10361 2000 -8414.4602 -8414.4602 -8492.9907 -8492.9907 303.92115 303.92115 23420.848 23420.848 -1786.7996 -1786.7996 Loop time of 40.2414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.850 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.064 | 40.064 | 40.064 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025144 | 0.025144 | 0.025144 | 0.0 | 0.06 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.1416 | 0.1416 | 0.1416 | 0.0 | 0.35 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128430.0 ave 128430 max 128430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128430 Ave neighs/atom = 64.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8414.4602 -8414.4602 -8492.9907 -8492.9907 303.92115 303.92115 23420.848 23420.848 -1786.7996 -1786.7996 3000 -8415.6733 -8415.6733 -8498.8689 -8498.8689 321.97556 321.97556 23373.446 23373.446 998.9267 998.9267 Loop time of 40.1122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.154 ns/day, 11.142 hours/ns, 24.930 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.99 | 39.99 | 39.99 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 0.07 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.084704 | 0.084704 | 0.084704 | 0.0 | 0.21 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128342.0 ave 128342 max 128342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128342 Ave neighs/atom = 64.171000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8415.6733 -8415.6733 -8498.8689 -8498.8689 321.97556 321.97556 23373.446 23373.446 998.9267 998.9267 4000 -8413.8598 -8413.8598 -8494.52 -8494.52 312.16331 312.16331 23390.573 23390.573 397.4364 397.4364 Loop time of 41.3172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.477 hours/ns, 24.203 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.16 | 41.16 | 41.16 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 0.06 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.29 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128300.0 ave 128300 max 128300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128300 Ave neighs/atom = 64.150000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8413.8598 -8413.8598 -8494.52 -8494.52 312.16331 312.16331 23390.573 23390.573 397.4364 397.4364 5000 -8416.4852 -8416.4852 -8496.7668 -8496.7668 310.69801 310.69801 23431.312 23431.312 -2779.7968 -2779.7968 Loop time of 41.3469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.090 ns/day, 11.485 hours/ns, 24.186 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.229 | 41.229 | 41.229 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025116 | 0.025116 | 0.025116 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.082114 | 0.082114 | 0.082114 | 0.0 | 0.20 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128400.0 ave 128400 max 128400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128400 Ave neighs/atom = 64.200000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 310.785433632247, Press = -5.36940485339119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8416.4852 -8416.4852 -8496.7668 -8496.7668 310.69801 310.69801 23431.312 23431.312 -2779.7968 -2779.7968 6000 -8414.8082 -8414.8082 -8493.4235 -8493.4235 304.24923 304.24923 23394.819 23394.819 60.876569 60.876569 Loop time of 40.7708 on 1 procs for 1000 steps with 2000 atoms Performance: 2.119 ns/day, 11.325 hours/ns, 24.527 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.593 | 40.593 | 40.593 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024703 | 0.024703 | 0.024703 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12522 | 0.12522 | 0.12522 | 0.0 | 0.31 Other | | 0.02739 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128278.0 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.105952058403, Press = 107.873941469835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8414.8082 -8414.8082 -8493.4235 -8493.4235 304.24923 304.24923 23394.819 23394.819 60.876569 60.876569 7000 -8415.3422 -8415.3422 -8494.176 -8494.176 305.09494 305.09494 23358.51 23358.51 2629.3683 2629.3683 Loop time of 39.8456 on 1 procs for 1000 steps with 2000 atoms Performance: 2.168 ns/day, 11.068 hours/ns, 25.097 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.724 | 39.724 | 39.724 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025269 | 0.025269 | 0.025269 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085484 | 0.085484 | 0.085484 | 0.0 | 0.21 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128468.0 ave 128468 max 128468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128468 Ave neighs/atom = 64.234000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.678154554144, Press = 8.48527908511399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8415.3422 -8415.3422 -8494.176 -8494.176 305.09494 305.09494 23358.51 23358.51 2629.3683 2629.3683 8000 -8415.7112 -8415.7112 -8496.3532 -8496.3532 312.0926 312.0926 23396.483 23396.483 -311.80506 -311.80506 Loop time of 42.5372 on 1 procs for 1000 steps with 2000 atoms Performance: 2.031 ns/day, 11.816 hours/ns, 23.509 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.342 | 42.342 | 42.342 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045589 | 0.045589 | 0.045589 | 0.0 | 0.11 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.13868 | 0.13868 | 0.13868 | 0.0 | 0.33 Other | | 0.01053 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128370.0 ave 128370 max 128370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128370 Ave neighs/atom = 64.185000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.83378206251, Press = -2.05479080983959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8415.7112 -8415.7112 -8496.3532 -8496.3532 312.0926 312.0926 23396.483 23396.483 -311.80506 -311.80506 9000 -8417.9303 -8417.9303 -8498.1934 -8498.1934 310.62647 310.62647 23389.398 23389.398 -57.119286 -57.119286 Loop time of 43.1904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 11.997 hours/ns, 23.153 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.047 | 43.047 | 43.047 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.25 Other | | 0.01116 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128328.0 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.291495116472, Press = 6.49887886239101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8417.9303 -8417.9303 -8498.1934 -8498.1934 310.62647 310.62647 23389.398 23389.398 -57.119286 -57.119286 10000 -8413.5074 -8413.5074 -8496.0361 -8496.0361 319.39472 319.39472 23378.476 23378.476 1147.2447 1147.2447 Loop time of 40.9117 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.364 hours/ns, 24.443 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.739 | 40.739 | 40.739 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025526 | 0.025526 | 0.025526 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.29 Other | | 0.03046 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128352.0 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 64.176000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.953191268897, Press = 5.02678117336246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8413.5074 -8413.5074 -8496.0361 -8496.0361 319.39472 319.39472 23378.476 23378.476 1147.2447 1147.2447 11000 -8418.786 -8418.786 -8498.415 -8498.415 308.17225 308.17225 23390.835 23390.835 -366.71432 -366.71432 Loop time of 41.3727 on 1 procs for 1000 steps with 2000 atoms Performance: 2.088 ns/day, 11.492 hours/ns, 24.171 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.229 | 41.229 | 41.229 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025061 | 0.025061 | 0.025061 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.26 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128388.0 ave 128388 max 128388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128388 Ave neighs/atom = 64.194000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.831448941613, Press = -8.57034997048402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8418.786 -8418.786 -8498.415 -8498.415 308.17225 308.17225 23390.835 23390.835 -366.71432 -366.71432 12000 -8413.0679 -8413.0679 -8497.1198 -8497.1198 325.28979 325.28979 23437.943 23437.943 -3148.8727 -3148.8727 Loop time of 43.2557 on 1 procs for 1000 steps with 2000 atoms Performance: 1.997 ns/day, 12.015 hours/ns, 23.118 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.114 | 43.114 | 43.114 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025057 | 0.025057 | 0.025057 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.10582 | 0.10582 | 0.10582 | 0.0 | 0.24 Other | | 0.01069 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128304.0 ave 128304 max 128304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128304 Ave neighs/atom = 64.152000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.786307046845, Press = 2.69729926937025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8413.0679 -8413.0679 -8497.1198 -8497.1198 325.28979 325.28979 23437.943 23437.943 -3148.8727 -3148.8727 13000 -8413.0286 -8413.0286 -8494.5308 -8494.5308 315.42174 315.42174 23389.432 23389.432 504.59982 504.59982 Loop time of 40.3233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.143 ns/day, 11.201 hours/ns, 24.800 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.183 | 40.183 | 40.183 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045036 | 0.045036 | 0.045036 | 0.0 | 0.11 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085035 | 0.085035 | 0.085035 | 0.0 | 0.21 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.913462866063, Press = 11.5308865424532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8413.0286 -8413.0286 -8494.5308 -8494.5308 315.42174 315.42174 23389.432 23389.432 504.59982 504.59982 14000 -8415.6807 -8415.6807 -8496.0001 -8496.0001 310.8442 310.8442 23360.684 23360.684 2065.7868 2065.7868 Loop time of 43.5782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.983 ns/day, 12.105 hours/ns, 22.947 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.387 | 43.387 | 43.387 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055775 | 0.055775 | 0.055775 | 0.0 | 0.13 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 0.29 Other | | 0.01042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128366.0 ave 128366 max 128366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128366 Ave neighs/atom = 64.183000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.394898328323, Press = 2.03210455576006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8415.6807 -8415.6807 -8496.0001 -8496.0001 310.8442 310.8442 23360.684 23360.684 2065.7868 2065.7868 15000 -8411.4696 -8411.4696 -8494.0217 -8494.0217 319.48551 319.48551 23396.51 23396.51 156.92546 156.92546 Loop time of 42.4953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.033 ns/day, 11.804 hours/ns, 23.532 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.324 | 42.324 | 42.324 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.11567 | 0.11567 | 0.11567 | 0.0 | 0.27 Other | | 0.03042 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128328.0 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.575602356931, Press = -3.84707541536616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8411.4696 -8411.4696 -8494.0217 -8494.0217 319.48551 319.48551 23396.51 23396.51 156.92546 156.92546 16000 -8415.9113 -8415.9113 -8496.1429 -8496.1429 310.50475 310.50475 23421.896 23421.896 -2061.6237 -2061.6237 Loop time of 42.3045 on 1 procs for 1000 steps with 2000 atoms Performance: 2.042 ns/day, 11.751 hours/ns, 23.638 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.183 | 42.183 | 42.183 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085384 | 0.085384 | 0.085384 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128348.0 ave 128348 max 128348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128348 Ave neighs/atom = 64.174000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.599199039714, Press = -0.429971045136241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8415.9113 -8415.9113 -8496.1429 -8496.1429 310.50475 310.50475 23421.896 23421.896 -2061.6237 -2061.6237 17000 -8414.5928 -8414.5928 -8495.1034 -8495.1034 311.58449 311.58449 23398.852 23398.852 -431.18028 -431.18028 Loop time of 42.6306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.027 ns/day, 11.842 hours/ns, 23.457 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.508 | 42.508 | 42.508 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025387 | 0.025387 | 0.025387 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.086148 | 0.086148 | 0.086148 | 0.0 | 0.20 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128312.0 ave 128312 max 128312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128312 Ave neighs/atom = 64.156000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.529963889456, Press = 5.81825881604482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8414.5928 -8414.5928 -8495.1034 -8495.1034 311.58449 311.58449 23398.852 23398.852 -431.18028 -431.18028 18000 -8415.612 -8415.612 -8495.3223 -8495.3223 308.48696 308.48696 23355.375 23355.375 2537.0996 2537.0996 Loop time of 40.3889 on 1 procs for 1000 steps with 2000 atoms Performance: 2.139 ns/day, 11.219 hours/ns, 24.759 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.188 | 40.188 | 40.188 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06514 | 0.06514 | 0.06514 | 0.0 | 0.16 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.31 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128416.0 ave 128416 max 128416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128416 Ave neighs/atom = 64.208000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.350730184178, Press = 3.93618133713673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8415.612 -8415.612 -8495.3223 -8495.3223 308.48696 308.48696 23355.375 23355.375 2537.0996 2537.0996 19000 -8414.5528 -8414.5528 -8496.3336 -8496.3336 316.50029 316.50029 23378.585 23378.585 870.88465 870.88465 Loop time of 39.4868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.969 hours/ns, 25.325 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.315 | 39.315 | 39.315 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053911 | 0.053911 | 0.053911 | 0.0 | 0.14 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10753 | 0.10753 | 0.10753 | 0.0 | 0.27 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128346.0 ave 128346 max 128346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128346 Ave neighs/atom = 64.173000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.392578591794, Press = -3.45558594037852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8414.5528 -8414.5528 -8496.3336 -8496.3336 316.50029 316.50029 23378.585 23378.585 870.88465 870.88465 20000 -8417.2421 -8417.2421 -8496.4041 -8496.4041 306.36547 306.36547 23437.325 23437.325 -3293.9741 -3293.9741 Loop time of 38.24 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.622 hours/ns, 26.151 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.099 | 38.099 | 38.099 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02497 | 0.02497 | 0.02497 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10486 | 0.10486 | 0.10486 | 0.0 | 0.27 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128332.0 ave 128332 max 128332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128332 Ave neighs/atom = 64.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.457227137006, Press = -2.41112642957748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8417.2421 -8417.2421 -8496.4041 -8496.4041 306.36547 306.36547 23437.325 23437.325 -3293.9741 -3293.9741 21000 -8413.8134 -8413.8134 -8494.0527 -8494.0527 310.53439 310.53439 23410.397 23410.397 -1060.0696 -1060.0696 Loop time of 41.6992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.583 hours/ns, 23.981 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.534 | 41.534 | 41.534 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025273 | 0.025273 | 0.025273 | 0.0 | 0.06 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.30 Other | | 0.01263 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128248.0 ave 128248 max 128248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128248 Ave neighs/atom = 64.124000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.498161953172, Press = 5.96569703027861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8413.8134 -8413.8134 -8494.0527 -8494.0527 310.53439 310.53439 23410.397 23410.397 -1060.0696 -1060.0696 22000 -8418.2004 -8418.2004 -8497.8221 -8497.8221 308.14393 308.14393 23366.022 23366.022 1429.4765 1429.4765 Loop time of 40.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.149 hours/ns, 24.916 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.996 | 39.996 | 39.996 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024955 | 0.024955 | 0.024955 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.10446 | 0.10446 | 0.10446 | 0.0 | 0.26 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128388.0 ave 128388 max 128388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128388 Ave neighs/atom = 64.194000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.519814016878, Press = 2.85636791738289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8418.2004 -8418.2004 -8497.8221 -8497.8221 308.14393 308.14393 23366.022 23366.022 1429.4765 1429.4765 23000 -8414.2498 -8414.2498 -8493.5525 -8493.5525 306.90997 306.90997 23379.918 23379.918 1134.9064 1134.9064 Loop time of 41.6745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.576 hours/ns, 23.995 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.485 | 41.485 | 41.485 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033319 | 0.033319 | 0.033319 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.30 Other | | 0.03066 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128348.0 ave 128348 max 128348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128348 Ave neighs/atom = 64.174000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.471567116306, Press = -0.247032724777967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8414.2498 -8414.2498 -8493.5525 -8493.5525 306.90997 306.90997 23379.918 23379.918 1134.9064 1134.9064 24000 -8416.9685 -8416.9685 -8497.6415 -8497.6415 312.21281 312.21281 23392.445 23392.445 -273.09212 -273.09212 Loop time of 43.745 on 1 procs for 1000 steps with 2000 atoms Performance: 1.975 ns/day, 12.151 hours/ns, 22.860 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.584 | 43.584 | 43.584 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045183 | 0.045183 | 0.045183 | 0.0 | 0.10 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.24 Other | | 0.01054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128378.0 ave 128378 max 128378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128378 Ave neighs/atom = 64.189000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.451472383887, Press = -0.634303812743196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8416.9685 -8416.9685 -8497.6415 -8497.6415 312.21281 312.21281 23392.445 23392.445 -273.09212 -273.09212 25000 -8411.4159 -8411.4159 -8491.9057 -8491.9057 311.5041 311.5041 23424.906 23424.906 -1603.0455 -1603.0455 Loop time of 42.0578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.054 ns/day, 11.683 hours/ns, 23.777 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.907 | 41.907 | 41.907 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053995 | 0.053995 | 0.053995 | 0.0 | 0.13 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.085967 | 0.085967 | 0.085967 | 0.0 | 0.20 Other | | 0.01108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128326.0 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.576532129665, Press = 1.44309737608771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8411.4159 -8411.4159 -8491.9057 -8491.9057 311.5041 311.5041 23424.906 23424.906 -1603.0455 -1603.0455 26000 -8416.5518 -8416.5518 -8498.016 -8498.016 315.27466 315.27466 23378.75 23378.75 677.9318 677.9318 Loop time of 46.5749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.937 hours/ns, 21.471 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.412 | 46.412 | 46.412 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065727 | 0.065727 | 0.065727 | 0.0 | 0.14 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.086168 | 0.086168 | 0.086168 | 0.0 | 0.19 Other | | 0.0106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128346.0 ave 128346 max 128346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128346 Ave neighs/atom = 64.173000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.742132994464, Press = 5.97261925518524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8416.5518 -8416.5518 -8498.016 -8498.016 315.27466 315.27466 23378.75 23378.75 677.9318 677.9318 27000 -8409.8389 -8409.8389 -8493.449 -8493.449 323.57996 323.57996 23362.097 23362.097 2597.3928 2597.3928 Loop time of 37.2897 on 1 procs for 1000 steps with 2000 atoms Performance: 2.317 ns/day, 10.358 hours/ns, 26.817 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.168 | 37.168 | 37.168 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.085431 | 0.085431 | 0.085431 | 0.0 | 0.23 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128334.0 ave 128334 max 128334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128334 Ave neighs/atom = 64.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.819253487094, Press = 0.681542243535865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8409.8389 -8409.8389 -8493.449 -8493.449 323.57996 323.57996 23362.097 23362.097 2597.3928 2597.3928 28000 -8415.659 -8415.659 -8495.6491 -8495.6491 309.57025 309.57025 23391.617 23391.617 3.601378 3.601378 Loop time of 41.4698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.083 ns/day, 11.519 hours/ns, 24.114 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.278 | 41.278 | 41.278 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025404 | 0.025404 | 0.025404 | 0.0 | 0.06 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.1356 | 0.1356 | 0.1356 | 0.0 | 0.33 Other | | 0.03057 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128428.0 ave 128428 max 128428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128428 Ave neighs/atom = 64.214000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89015760132, Press = -0.989267469352646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8415.659 -8415.659 -8495.6491 -8495.6491 309.57025 309.57025 23391.617 23391.617 3.601378 3.601378 29000 -8419.0195 -8419.0195 -8496.3418 -8496.3418 299.24556 299.24556 23408.378 23408.378 -1430.379 -1430.379 Loop time of 42.354 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.765 hours/ns, 23.611 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.192 | 42.192 | 42.192 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 0.06 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.1263 | 0.1263 | 0.1263 | 0.0 | 0.30 Other | | 0.01042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128338.0 ave 128338 max 128338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128338 Ave neighs/atom = 64.169000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.887637610996, Press = 1.14644877679032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8419.0195 -8419.0195 -8496.3418 -8496.3418 299.24556 299.24556 23408.378 23408.378 -1430.379 -1430.379 30000 -8414.2053 -8414.2053 -8496.142 -8496.142 317.10359 317.10359 23395.846 23395.846 -139.81563 -139.81563 Loop time of 40.4815 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.245 hours/ns, 24.703 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.301 | 40.301 | 40.301 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065256 | 0.065256 | 0.065256 | 0.0 | 0.16 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.10512 | 0.10512 | 0.10512 | 0.0 | 0.26 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128306.0 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.80484125769, Press = 3.21817547595339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8414.2053 -8414.2053 -8496.142 -8496.142 317.10359 317.10359 23395.846 23395.846 -139.81563 -139.81563 31000 -8420.2773 -8420.2773 -8498.4465 -8498.4465 302.52294 302.52294 23328.32 23328.32 4010.5276 4010.5276 Loop time of 42.0814 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.689 hours/ns, 23.763 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.931 | 41.931 | 41.931 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.11454 | 0.11454 | 0.11454 | 0.0 | 0.27 Other | | 0.0105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128330.0 ave 128330 max 128330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128330 Ave neighs/atom = 64.165000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.73304861198, Press = 1.75437277150993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8420.2773 -8420.2773 -8498.4465 -8498.4465 302.52294 302.52294 23328.32 23328.32 4010.5276 4010.5276 32000 -8414.1991 -8414.1991 -8494.5656 -8494.5656 311.0267 311.0267 23387.521 23387.521 583.97357 583.97357 Loop time of 38.3423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.253 ns/day, 10.651 hours/ns, 26.081 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.202 | 38.202 | 38.202 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044938 | 0.044938 | 0.044938 | 0.0 | 0.12 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.084704 | 0.084704 | 0.084704 | 0.0 | 0.22 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128428.0 ave 128428 max 128428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128428 Ave neighs/atom = 64.214000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.691084533643, Press = -3.29892239954483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8414.1991 -8414.1991 -8494.5656 -8494.5656 311.0267 311.0267 23387.521 23387.521 583.97357 583.97357 33000 -8414.4616 -8414.4616 -8495.0311 -8495.0311 311.81234 311.81234 23425.871 23425.871 -2120.3523 -2120.3523 Loop time of 42.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 2.049 ns/day, 11.713 hours/ns, 23.716 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.984 | 41.984 | 41.984 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025124 | 0.025124 | 0.025124 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.14552 | 0.14552 | 0.14552 | 0.0 | 0.35 Other | | 0.01045 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128336.0 ave 128336 max 128336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128336 Ave neighs/atom = 64.168000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.695643800094, Press = 0.226887856796595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8414.4616 -8414.4616 -8495.0311 -8495.0311 311.81234 311.81234 23425.871 23425.871 -2120.3523 -2120.3523 34000 -8412.487 -8412.487 -8495.3352 -8495.3352 320.63108 320.63108 23407.178 23407.178 -881.04177 -881.04177 Loop time of 40.3017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.144 ns/day, 11.195 hours/ns, 24.813 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.161 | 40.161 | 40.161 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025199 | 0.025199 | 0.025199 | 0.0 | 0.06 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.26 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128304.0 ave 128304 max 128304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128304 Ave neighs/atom = 64.152000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834034989342, Press = 1.88319108972825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8412.487 -8412.487 -8495.3352 -8495.3352 320.63108 320.63108 23407.178 23407.178 -881.04177 -881.04177 35000 -8413.5819 -8413.5819 -8496.0348 -8496.0348 319.1012 319.1012 23374.208 23374.208 1312.7008 1312.7008 Loop time of 39.6889 on 1 procs for 1000 steps with 2000 atoms Performance: 2.177 ns/day, 11.025 hours/ns, 25.196 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.547 | 39.547 | 39.547 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10632 | 0.10632 | 0.10632 | 0.0 | 0.27 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128340.0 ave 128340 max 128340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128340 Ave neighs/atom = 64.170000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870859077125, Press = 1.53293150527757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8413.5819 -8413.5819 -8496.0348 -8496.0348 319.1012 319.1012 23374.208 23374.208 1312.7008 1312.7008 36000 -8420.0545 -8420.0545 -8499.5223 -8499.5223 307.5484 307.5484 23366.783 23366.783 1180.264 1180.264 Loop time of 39.3736 on 1 procs for 1000 steps with 2000 atoms Performance: 2.194 ns/day, 10.937 hours/ns, 25.398 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.208 | 39.208 | 39.208 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025212 | 0.025212 | 0.025212 | 0.0 | 0.06 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.12978 | 0.12978 | 0.12978 | 0.0 | 0.33 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128346.0 ave 128346 max 128346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128346 Ave neighs/atom = 64.173000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867175973769, Press = -1.26854607476837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8420.0545 -8420.0545 -8499.5223 -8499.5223 307.5484 307.5484 23366.783 23366.783 1180.264 1180.264 37000 -8413.463 -8413.463 -8494.2128 -8494.2128 312.51015 312.51015 23470.851 23470.851 -5068.239 -5068.239 Loop time of 39.3465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.196 ns/day, 10.930 hours/ns, 25.415 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.186 | 39.186 | 39.186 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045153 | 0.045153 | 0.045153 | 0.0 | 0.11 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.27 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128314.0 ave 128314 max 128314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128314 Ave neighs/atom = 64.157000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802913467836, Press = -2.18238963509046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8413.463 -8413.463 -8494.2128 -8494.2128 312.51015 312.51015 23470.851 23470.851 -5068.239 -5068.239 38000 -8417.1034 -8417.1034 -8498.2964 -8498.2964 314.22541 314.22541 23416.125 23416.125 -1974.903 -1974.903 Loop time of 38.4042 on 1 procs for 1000 steps with 2000 atoms Performance: 2.250 ns/day, 10.668 hours/ns, 26.039 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.262 | 38.262 | 38.262 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025828 | 0.025828 | 0.025828 | 0.0 | 0.07 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.10544 | 0.10544 | 0.10544 | 0.0 | 0.27 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128278.0 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.768973574523, Press = 2.72806005357092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8417.1034 -8417.1034 -8498.2964 -8498.2964 314.22541 314.22541 23416.125 23416.125 -1974.903 -1974.903 39000 -8411.7788 -8411.7788 -8494.4552 -8494.4552 319.96614 319.96614 23372.486 23372.486 1642.3769 1642.3769 Loop time of 37.3315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.314 ns/day, 10.370 hours/ns, 26.787 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.16 | 37.16 | 37.16 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025205 | 0.025205 | 0.025205 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.31 Other | | 0.03065 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128330.0 ave 128330 max 128330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128330 Ave neighs/atom = 64.165000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769044854637, Press = 1.79676887354556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8411.7788 -8411.7788 -8494.4552 -8494.4552 319.96614 319.96614 23372.486 23372.486 1642.3769 1642.3769 40000 -8416.4745 -8416.4745 -8495.7018 -8495.7018 306.61793 306.61793 23370.895 23370.895 1389.1399 1389.1399 Loop time of 40.0395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.158 ns/day, 11.122 hours/ns, 24.975 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.862 | 39.862 | 39.862 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0309 | 0.0309 | 0.0309 | 0.0 | 0.08 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.13571 | 0.13571 | 0.13571 | 0.0 | 0.34 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128400.0 ave 128400 max 128400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128400 Ave neighs/atom = 64.200000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840064173221, Press = -0.147525074624204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8416.4745 -8416.4745 -8495.7018 -8495.7018 306.61793 306.61793 23370.895 23370.895 1389.1399 1389.1399 41000 -8415.2232 -8415.2232 -8495.1708 -8495.1708 309.40576 309.40576 23411.27 23411.27 -1221.2274 -1221.2274 Loop time of 37.4568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.307 ns/day, 10.405 hours/ns, 26.697 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.326 | 37.326 | 37.326 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 0.07 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.094914 | 0.094914 | 0.094914 | 0.0 | 0.25 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128368.0 ave 128368 max 128368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128368 Ave neighs/atom = 64.184000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888272058161, Press = -0.556888395360197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8415.2232 -8415.2232 -8495.1708 -8495.1708 309.40576 309.40576 23411.27 23411.27 -1221.2274 -1221.2274 42000 -8411.471 -8411.471 -8492.5822 -8492.5822 313.90899 313.90899 23428.516 23428.516 -2048.5438 -2048.5438 Loop time of 35.2089 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.780 hours/ns, 28.402 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.053 | 35.053 | 35.053 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025172 | 0.025172 | 0.025172 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10256 | 0.10256 | 0.10256 | 0.0 | 0.29 Other | | 0.02826 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128342.0 ave 128342 max 128342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128342 Ave neighs/atom = 64.171000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892686640262, Press = 2.50082508526463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8411.471 -8411.471 -8492.5822 -8492.5822 313.90899 313.90899 23428.516 23428.516 -2048.5438 -2048.5438 43000 -8415.5679 -8415.5679 -8495.5303 -8495.5303 309.46279 309.46279 23345.866 23345.866 3152.3326 3152.3326 Loop time of 36.1659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.046 hours/ns, 27.650 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.018 | 36.018 | 36.018 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025184 | 0.025184 | 0.025184 | 0.0 | 0.07 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.11199 | 0.11199 | 0.11199 | 0.0 | 0.31 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128386.0 ave 128386 max 128386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128386 Ave neighs/atom = 64.193000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.964044162782, Press = 3.21732397603595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8415.5679 -8415.5679 -8495.5303 -8495.5303 309.46279 309.46279 23345.866 23345.866 3152.3326 3152.3326 44000 -8414.0324 -8414.0324 -8495.121 -8495.121 313.82161 313.82161 23368.877 23368.877 1805.896 1805.896 Loop time of 35.5784 on 1 procs for 1000 steps with 2000 atoms Performance: 2.428 ns/day, 9.883 hours/ns, 28.107 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.456 | 35.456 | 35.456 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025309 | 0.025309 | 0.025309 | 0.0 | 0.07 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.086346 | 0.086346 | 0.086346 | 0.0 | 0.24 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128422.0 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 64.211000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23392.3532086549 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0