# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.860342010855675*${_u_distance} variable latticeconst_converted equal 2.860342010855675*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86034201085568 Lattice spacing in x,y,z = 2.8603420 2.8603420 2.8603420 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420) create_atoms CPU = 0.004 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Fe #=== BEGIN kim interactions ================================== pair_style kim EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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 23402.0495396402 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23402.0495396402/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23402.0495396402/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23402.0495396402/(1*1*${_u_distance}) variable V0_metal equal 23402.0495396402/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23402.0495396402*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23402.0495396402 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_820335782779_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8520.9682 -8520.9682 -8601.8833 -8601.8833 313.15 313.15 23402.05 23402.05 3693.103 3693.103 1000 -8533.911 -8533.911 -8611.0562 -8611.0562 298.55996 298.55996 23811.461 23811.461 2748.5138 2748.5138 Loop time of 32.365 on 1 procs for 1000 steps with 2000 atoms Performance: 2.670 ns/day, 8.990 hours/ns, 30.898 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.582 | 31.582 | 31.582 | 0.0 | 97.58 Neigh | 0.19876 | 0.19876 | 0.19876 | 0.0 | 0.61 Comm | 0.13875 | 0.13875 | 0.13875 | 0.0 | 0.43 Output | 0.00019695 | 0.00019695 | 0.00019695 | 0.0 | 0.00 Modify | 0.37821 | 0.37821 | 0.37821 | 0.0 | 1.17 Other | | 0.06713 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 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: 326052.0 ave 326052 max 326052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326052 Ave neighs/atom = 163.02600 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8533.911 -8533.911 -8611.0562 -8611.0562 298.55996 298.55996 23811.461 23811.461 2748.5138 2748.5138 2000 -8574.8725 -8574.8725 -8655.5513 -8655.5513 312.23529 312.23529 23683.766 23683.766 -2233.4057 -2233.4057 Loop time of 31.4606 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.739 hours/ns, 31.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.714 | 30.714 | 30.714 | 0.0 | 97.63 Neigh | 0.20162 | 0.20162 | 0.20162 | 0.0 | 0.64 Comm | 0.12973 | 0.12973 | 0.12973 | 0.0 | 0.41 Output | 0.000194 | 0.000194 | 0.000194 | 0.0 | 0.00 Modify | 0.35076 | 0.35076 | 0.35076 | 0.0 | 1.11 Other | | 0.06476 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327342.0 ave 327342 max 327342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327342 Ave neighs/atom = 163.67100 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8574.8725 -8574.8725 -8655.5513 -8655.5513 312.23529 312.23529 23683.766 23683.766 -2233.4057 -2233.4057 3000 -8579.2597 -8579.2597 -8662.6967 -8662.6967 322.90998 322.90998 23645.307 23645.307 1154.8778 1154.8778 Loop time of 30.9102 on 1 procs for 1000 steps with 2000 atoms Performance: 2.795 ns/day, 8.586 hours/ns, 32.352 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.371 | 30.371 | 30.371 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12673 | 0.12673 | 0.12673 | 0.0 | 0.41 Output | 0.00018259 | 0.00018259 | 0.00018259 | 0.0 | 0.00 Modify | 0.34741 | 0.34741 | 0.34741 | 0.0 | 1.12 Other | | 0.06482 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327354.0 ave 327354 max 327354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327354 Ave neighs/atom = 163.67700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8579.2597 -8579.2597 -8662.6967 -8662.6967 322.90998 322.90998 23645.307 23645.307 1154.8778 1154.8778 4000 -8575.1378 -8575.1378 -8657.2852 -8657.2852 317.91889 317.91889 23666.383 23666.383 -90.678807 -90.678807 Loop time of 31.1474 on 1 procs for 1000 steps with 2000 atoms Performance: 2.774 ns/day, 8.652 hours/ns, 32.105 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.605 | 30.605 | 30.605 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12625 | 0.12625 | 0.12625 | 0.0 | 0.41 Output | 0.00018788 | 0.00018788 | 0.00018788 | 0.0 | 0.00 Modify | 0.35116 | 0.35116 | 0.35116 | 0.0 | 1.13 Other | | 0.0651 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5386.00 ave 5386 max 5386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327222.0 ave 327222 max 327222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327222 Ave neighs/atom = 163.61100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8575.1378 -8575.1378 -8657.2852 -8657.2852 317.91889 317.91889 23666.383 23666.383 -90.678807 -90.678807 5000 -8576.8786 -8576.8786 -8658.574 -8658.574 316.16978 316.16978 23664.526 23664.526 850.06248 850.06248 Loop time of 31.2435 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.679 hours/ns, 32.007 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.695 | 30.695 | 30.695 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.41 Output | 0.00019529 | 0.00019529 | 0.00019529 | 0.0 | 0.00 Modify | 0.35442 | 0.35442 | 0.35442 | 0.0 | 1.13 Other | | 0.06556 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327380.0 ave 327380 max 327380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327380 Ave neighs/atom = 163.69000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.218960092372, Press = -1003.85176416949 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8576.8786 -8576.8786 -8658.574 -8658.574 316.16978 316.16978 23664.526 23664.526 850.06248 850.06248 6000 -8578.6655 -8578.6655 -8659.0359 -8659.0359 311.042 311.042 23669.42 23669.42 -1372.5089 -1372.5089 Loop time of 31.7171 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.810 hours/ns, 31.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.148 | 31.148 | 31.148 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.40 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.37522 | 0.37522 | 0.37522 | 0.0 | 1.18 Other | | 0.06505 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389.00 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327206.0 ave 327206 max 327206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327206 Ave neighs/atom = 163.60300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842007450525, Press = -4.22235615216756 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8578.6655 -8578.6655 -8659.0359 -8659.0359 311.042 311.042 23669.42 23669.42 -1372.5089 -1372.5089 7000 -8577.9225 -8577.9225 -8661.4108 -8661.4108 323.10826 323.10826 23682.931 23682.931 -3833.1441 -3833.1441 Loop time of 32.1759 on 1 procs for 1000 steps with 2000 atoms Performance: 2.685 ns/day, 8.938 hours/ns, 31.079 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.582 | 31.582 | 31.582 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1328 | 0.1328 | 0.1328 | 0.0 | 0.41 Output | 0.00020196 | 0.00020196 | 0.00020196 | 0.0 | 0.00 Modify | 0.39539 | 0.39539 | 0.39539 | 0.0 | 1.23 Other | | 0.06585 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327288.0 ave 327288 max 327288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327288 Ave neighs/atom = 163.64400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.489282220189, Press = -60.0889766995563 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8577.9225 -8577.9225 -8661.4108 -8661.4108 323.10826 323.10826 23682.931 23682.931 -3833.1441 -3833.1441 8000 -8575.0301 -8575.0301 -8657.8379 -8657.8379 320.47486 320.47486 23636.921 23636.921 1357.1269 1357.1269 Loop time of 31.9407 on 1 procs for 1000 steps with 2000 atoms Performance: 2.705 ns/day, 8.872 hours/ns, 31.308 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.361 | 31.361 | 31.361 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.41 Output | 0.00015312 | 0.00015312 | 0.00015312 | 0.0 | 0.00 Modify | 0.38338 | 0.38338 | 0.38338 | 0.0 | 1.20 Other | | 0.06558 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326392.0 ave 326392 max 326392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326392 Ave neighs/atom = 163.19600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.263970625495, Press = -27.7967816755487 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8575.0301 -8575.0301 -8657.8379 -8657.8379 320.47486 320.47486 23636.921 23636.921 1357.1269 1357.1269 9000 -8583.8672 -8583.8672 -8660.9846 -8660.9846 298.45227 298.45227 23657.733 23657.733 -1302.4362 -1302.4362 Loop time of 31.8683 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.852 hours/ns, 31.379 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.295 | 31.295 | 31.295 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.41 Output | 0.00015367 | 0.00015367 | 0.00015367 | 0.0 | 0.00 Modify | 0.37852 | 0.37852 | 0.37852 | 0.0 | 1.19 Other | | 0.06502 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327396.0 ave 327396 max 327396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327396 Ave neighs/atom = 163.69800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.707464461688, Press = 5.22121668081572 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8583.8672 -8583.8672 -8660.9846 -8660.9846 298.45227 298.45227 23657.733 23657.733 -1302.4362 -1302.4362 10000 -8576.5191 -8576.5191 -8658.9134 -8658.9134 318.87456 318.87456 23665.536 23665.536 -1198.8233 -1198.8233 Loop time of 31.692 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.803 hours/ns, 31.554 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.124 | 31.124 | 31.124 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.41 Output | 0.00015205 | 0.00015205 | 0.00015205 | 0.0 | 0.00 Modify | 0.37419 | 0.37419 | 0.37419 | 0.0 | 1.18 Other | | 0.06494 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5383.00 ave 5383 max 5383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326872.0 ave 326872 max 326872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326872 Ave neighs/atom = 163.43600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.440449299374, Press = -10.1607894220456 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8576.5191 -8576.5191 -8658.9134 -8658.9134 318.87456 318.87456 23665.536 23665.536 -1198.8233 -1198.8233 11000 -8578.4969 -8578.4969 -8659.2128 -8659.2128 312.3788 312.3788 23626.037 23626.037 2751.5486 2751.5486 Loop time of 31.6124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.781 hours/ns, 31.633 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.04 | 31.04 | 31.04 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.41 Output | 0.00020855 | 0.00020855 | 0.00020855 | 0.0 | 0.00 Modify | 0.37804 | 0.37804 | 0.37804 | 0.0 | 1.20 Other | | 0.06507 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5359.00 ave 5359 max 5359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326896.0 ave 326896 max 326896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326896 Ave neighs/atom = 163.44800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.237230651299, Press = -15.8420502024477 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8578.4969 -8578.4969 -8659.2128 -8659.2128 312.3788 312.3788 23626.037 23626.037 2751.5486 2751.5486 12000 -8577.2018 -8577.2018 -8658.1194 -8658.1194 313.15953 313.15953 23636.574 23636.574 3336.1707 3336.1707 Loop time of 31.341 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.706 hours/ns, 31.907 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.772 | 30.772 | 30.772 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12851 | 0.12851 | 0.12851 | 0.0 | 0.41 Output | 0.00015659 | 0.00015659 | 0.00015659 | 0.0 | 0.00 Modify | 0.37512 | 0.37512 | 0.37512 | 0.0 | 1.20 Other | | 0.0654 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327300.0 ave 327300 max 327300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327300 Ave neighs/atom = 163.65000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.964068145588, Press = 3.53774075371429 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8577.2018 -8577.2018 -8658.1194 -8658.1194 313.15953 313.15953 23636.574 23636.574 3336.1707 3336.1707 13000 -8579.353 -8579.353 -8660.5535 -8660.5535 314.25429 314.25429 23682.831 23682.831 -3307.6429 -3307.6429 Loop time of 31.7392 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.165 | 31.165 | 31.165 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.40 Output | 0.000198 | 0.000198 | 0.000198 | 0.0 | 0.00 Modify | 0.3808 | 0.3808 | 0.3808 | 0.0 | 1.20 Other | | 0.06525 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327356.0 ave 327356 max 327356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327356 Ave neighs/atom = 163.67800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.937696668371, Press = -1.27006348084736 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8579.353 -8579.353 -8660.5535 -8660.5535 314.25429 314.25429 23682.831 23682.831 -3307.6429 -3307.6429 14000 -8575.855 -8575.855 -8658.0264 -8658.0264 318.01209 318.01209 23652.882 23652.882 571.09075 571.09075 Loop time of 31.9606 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.878 hours/ns, 31.288 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.385 | 31.385 | 31.385 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.41 Output | 0.00015267 | 0.00015267 | 0.00015267 | 0.0 | 0.00 Modify | 0.38147 | 0.38147 | 0.38147 | 0.0 | 1.19 Other | | 0.06488 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326444.0 ave 326444 max 326444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326444 Ave neighs/atom = 163.22200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.9013012871, Press = -6.59105986210396 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8575.855 -8575.855 -8658.0264 -8658.0264 318.01209 318.01209 23652.882 23652.882 571.09075 571.09075 15000 -8581.3539 -8581.3539 -8660.8192 -8660.8192 307.53895 307.53895 23652.794 23652.794 728.31159 728.31159 Loop time of 31.816 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.838 hours/ns, 31.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.239 | 31.239 | 31.239 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13002 | 0.13002 | 0.13002 | 0.0 | 0.41 Output | 0.00017171 | 0.00017171 | 0.00017171 | 0.0 | 0.00 Modify | 0.38142 | 0.38142 | 0.38142 | 0.0 | 1.20 Other | | 0.06563 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326992.0 ave 326992 max 326992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326992 Ave neighs/atom = 163.49600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.843309331075, Press = 1.98202626204379 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8581.3539 -8581.3539 -8660.8192 -8660.8192 307.53895 307.53895 23652.794 23652.794 728.31159 728.31159 16000 -8577.0917 -8577.0917 -8658.219 -8658.219 313.97132 313.97132 23684.285 23684.285 -1702.508 -1702.508 Loop time of 31.6725 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.798 hours/ns, 31.573 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.097 | 31.097 | 31.097 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.41 Output | 0.000156 | 0.000156 | 0.000156 | 0.0 | 0.00 Modify | 0.38028 | 0.38028 | 0.38028 | 0.0 | 1.20 Other | | 0.06582 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326994.0 ave 326994 max 326994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326994 Ave neighs/atom = 163.49700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.901070022451, Press = -3.22215957375345 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8577.0917 -8577.0917 -8658.219 -8658.219 313.97132 313.97132 23684.285 23684.285 -1702.508 -1702.508 17000 -8579.2301 -8579.2301 -8657.8563 -8657.8563 304.29138 304.29138 23658.365 23658.365 525.51824 525.51824 Loop time of 31.0603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.782 ns/day, 8.628 hours/ns, 32.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.498 | 30.498 | 30.498 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12686 | 0.12686 | 0.12686 | 0.0 | 0.41 Output | 0.00015445 | 0.00015445 | 0.00015445 | 0.0 | 0.00 Modify | 0.36943 | 0.36943 | 0.36943 | 0.0 | 1.19 Other | | 0.06584 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5386.00 ave 5386 max 5386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326520.0 ave 326520 max 326520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326520 Ave neighs/atom = 163.26000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.911236657526, Press = -9.20804781491569 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8579.2301 -8579.2301 -8657.8563 -8657.8563 304.29138 304.29138 23658.365 23658.365 525.51824 525.51824 18000 -8577.5089 -8577.5089 -8659.0209 -8659.0209 315.45956 315.45956 23611.329 23611.329 4637.5403 4637.5403 Loop time of 32.2928 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.970 hours/ns, 30.967 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.706 | 31.706 | 31.706 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1308 | 0.1308 | 0.1308 | 0.0 | 0.41 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.39006 | 0.39006 | 0.39006 | 0.0 | 1.21 Other | | 0.06559 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327046.0 ave 327046 max 327046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327046 Ave neighs/atom = 163.52300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.946068192226, Press = -5.84859338844344 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8577.5089 -8577.5089 -8659.0209 -8659.0209 315.45956 315.45956 23611.329 23611.329 4637.5403 4637.5403 19000 -8575.5692 -8575.5692 -8657.8662 -8657.8662 318.49812 318.49812 23654.967 23654.967 618.69085 618.69085 Loop time of 32.1887 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.941 hours/ns, 31.067 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.61 | 31.61 | 31.61 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13 | 0.13 | 0.13 | 0.0 | 0.40 Output | 0.00015349 | 0.00015349 | 0.00015349 | 0.0 | 0.00 Modify | 0.38282 | 0.38282 | 0.38282 | 0.0 | 1.19 Other | | 0.06548 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327638.0 ave 327638 max 327638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327638 Ave neighs/atom = 163.81900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.001201140822, Press = 2.60916651838728 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8575.5692 -8575.5692 -8657.8662 -8657.8662 318.49812 318.49812 23654.967 23654.967 618.69085 618.69085 20000 -8581.4448 -8581.4448 -8661.2117 -8661.2117 308.70595 308.70595 23665.06 23665.06 -1105.5752 -1105.5752 Loop time of 32.7284 on 1 procs for 1000 steps with 2000 atoms Performance: 2.640 ns/day, 9.091 hours/ns, 30.554 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.128 | 32.128 | 32.128 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.41 Output | 0.00015191 | 0.00015191 | 0.00015191 | 0.0 | 0.00 Modify | 0.39985 | 0.39985 | 0.39985 | 0.0 | 1.22 Other | | 0.06598 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397.00 ave 5397 max 5397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326898.0 ave 326898 max 326898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326898 Ave neighs/atom = 163.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.953844769332, Press = -3.39886822781804 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8581.4448 -8581.4448 -8661.2117 -8661.2117 308.70595 308.70595 23665.06 23665.06 -1105.5752 -1105.5752 21000 -8577.7765 -8577.7765 -8659.9956 -8659.9956 318.19629 318.19629 23646.737 23646.737 778.61442 778.61442 Loop time of 32.6012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.006 | 32.006 | 32.006 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13311 | 0.13311 | 0.13311 | 0.0 | 0.41 Output | 0.00015585 | 0.00015585 | 0.00015585 | 0.0 | 0.00 Modify | 0.39547 | 0.39547 | 0.39547 | 0.0 | 1.21 Other | | 0.06602 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326816.0 ave 326816 max 326816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326816 Ave neighs/atom = 163.40800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.074808184616, Press = -0.344327375697336 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8577.7765 -8577.7765 -8659.9956 -8659.9956 318.19629 318.19629 23646.737 23646.737 778.61442 778.61442 22000 -8573.2359 -8573.2359 -8656.5245 -8656.5245 322.33571 322.33571 23654.955 23654.955 914.28143 914.28143 Loop time of 31.226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.767 ns/day, 8.674 hours/ns, 32.025 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.659 | 30.659 | 30.659 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.41 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.37369 | 0.37369 | 0.37369 | 0.0 | 1.20 Other | | 0.06557 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326816.0 ave 326816 max 326816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326816 Ave neighs/atom = 163.40800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.188672548085, Press = 1.18113333752506 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8573.2359 -8573.2359 -8656.5245 -8656.5245 322.33571 322.33571 23654.955 23654.955 914.28143 914.28143 23000 -8577.9508 -8577.9508 -8657.8885 -8657.8885 309.36728 309.36728 23674.915 23674.915 -1370.3702 -1370.3702 Loop time of 31.584 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.773 hours/ns, 31.662 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.015 | 31.015 | 31.015 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 0.40 Output | 0.00015329 | 0.00015329 | 0.00015329 | 0.0 | 0.00 Modify | 0.37602 | 0.37602 | 0.37602 | 0.0 | 1.19 Other | | 0.06534 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5355.00 ave 5355 max 5355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327108.0 ave 327108 max 327108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327108 Ave neighs/atom = 163.55400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.362961833872, Press = -1.83296496024946 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8577.9508 -8577.9508 -8657.8885 -8657.8885 309.36728 309.36728 23674.915 23674.915 -1370.3702 -1370.3702 24000 -8576.2201 -8576.2201 -8657.8773 -8657.8773 316.02182 316.02182 23631.791 23631.791 2649.9132 2649.9132 Loop time of 32.3803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.668 ns/day, 8.995 hours/ns, 30.883 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.793 | 31.793 | 31.793 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13175 | 0.13175 | 0.13175 | 0.0 | 0.41 Output | 0.00015602 | 0.00015602 | 0.00015602 | 0.0 | 0.00 Modify | 0.38998 | 0.38998 | 0.38998 | 0.0 | 1.20 Other | | 0.06506 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326672.0 ave 326672 max 326672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326672 Ave neighs/atom = 163.33600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.301447525717, Press = -2.83204508200051 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8576.2201 -8576.2201 -8657.8773 -8657.8773 316.02182 316.02182 23631.791 23631.791 2649.9132 2649.9132 25000 -8578.8738 -8578.8738 -8658.0268 -8658.0268 306.33046 306.33046 23643.721 23643.721 1577.1244 1577.1244 Loop time of 33.0069 on 1 procs for 1000 steps with 2000 atoms Performance: 2.618 ns/day, 9.169 hours/ns, 30.297 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.409 | 32.409 | 32.409 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13408 | 0.13408 | 0.13408 | 0.0 | 0.41 Output | 0.00016914 | 0.00016914 | 0.00016914 | 0.0 | 0.00 Modify | 0.39773 | 0.39773 | 0.39773 | 0.0 | 1.20 Other | | 0.0657 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327464.0 ave 327464 max 327464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327464 Ave neighs/atom = 163.73200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.276832482056, Press = -1.15200249117231 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8578.8738 -8578.8738 -8658.0268 -8658.0268 306.33046 306.33046 23643.721 23643.721 1577.1244 1577.1244 26000 -8579.3519 -8579.3519 -8658.949 -8658.949 308.04878 308.04878 23647.931 23647.931 918.56577 918.56577 Loop time of 31.8896 on 1 procs for 1000 steps with 2000 atoms Performance: 2.709 ns/day, 8.858 hours/ns, 31.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.306 | 31.306 | 31.306 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.41 Output | 0.00037896 | 0.00037896 | 0.00037896 | 0.0 | 0.00 Modify | 0.3877 | 0.3877 | 0.3877 | 0.0 | 1.22 Other | | 0.06529 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327074.0 ave 327074 max 327074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327074 Ave neighs/atom = 163.53700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.221067178028, Press = -1.00970164251314 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8579.3519 -8579.3519 -8658.949 -8658.949 308.04878 308.04878 23647.931 23647.931 918.56577 918.56577 27000 -8579.5773 -8579.5773 -8659.2959 -8659.2959 308.51934 308.51934 23669.315 23669.315 -1951.5871 -1951.5871 Loop time of 31.0057 on 1 procs for 1000 steps with 2000 atoms Performance: 2.787 ns/day, 8.613 hours/ns, 32.252 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.45 | 30.45 | 30.45 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.41 Output | 0.00015575 | 0.00015575 | 0.00015575 | 0.0 | 0.00 Modify | 0.36521 | 0.36521 | 0.36521 | 0.0 | 1.18 Other | | 0.06472 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5354.00 ave 5354 max 5354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327298.0 ave 327298 max 327298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327298 Ave neighs/atom = 163.64900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.242357510796, Press = 1.78420098639294 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8579.5773 -8579.5773 -8659.2959 -8659.2959 308.51934 308.51934 23669.315 23669.315 -1951.5871 -1951.5871 28000 -8574.8243 -8574.8243 -8656.2332 -8656.2332 315.06063 315.06063 23701.162 23701.162 -3535.5458 -3535.5458 Loop time of 32.2547 on 1 procs for 1000 steps with 2000 atoms Performance: 2.679 ns/day, 8.960 hours/ns, 31.003 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.676 | 31.676 | 31.676 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.40 Output | 0.0001584 | 0.0001584 | 0.0001584 | 0.0 | 0.00 Modify | 0.38357 | 0.38357 | 0.38357 | 0.0 | 1.19 Other | | 0.06483 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5383.00 ave 5383 max 5383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326872.0 ave 326872 max 326872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326872 Ave neighs/atom = 163.43600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.344558491554, Press = -5.24604561132191 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8574.8243 -8574.8243 -8656.2332 -8656.2332 315.06063 315.06063 23701.162 23701.162 -3535.5458 -3535.5458 29000 -8577.1689 -8577.1689 -8658.6822 -8658.6822 315.46487 315.46487 23644.413 23644.413 2205.2557 2205.2557 Loop time of 31.1635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.772 ns/day, 8.657 hours/ns, 32.089 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.607 | 30.607 | 30.607 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.40 Output | 0.00015284 | 0.00015284 | 0.00015284 | 0.0 | 0.00 Modify | 0.36604 | 0.36604 | 0.36604 | 0.0 | 1.17 Other | | 0.06463 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5383.00 ave 5383 max 5383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326486.0 ave 326486 max 326486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326486 Ave neighs/atom = 163.24300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.42877267145, Press = -3.73875483624594 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8577.1689 -8577.1689 -8658.6822 -8658.6822 315.46487 315.46487 23644.413 23644.413 2205.2557 2205.2557 30000 -8576.7492 -8576.7492 -8656.87 -8656.87 310.07583 310.07583 23660.052 23660.052 502.87765 502.87765 Loop time of 30.9228 on 1 procs for 1000 steps with 2000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.363 | 30.363 | 30.363 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.40 Output | 0.00015753 | 0.00015753 | 0.00015753 | 0.0 | 0.00 Modify | 0.37031 | 0.37031 | 0.37031 | 0.0 | 1.20 Other | | 0.06482 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327326.0 ave 327326 max 327326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327326 Ave neighs/atom = 163.66300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.569733642127, Press = -0.847874904327119 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8576.7492 -8576.7492 -8656.87 -8656.87 310.07583 310.07583 23660.052 23660.052 502.87765 502.87765 31000 -8575.347 -8575.347 -8658.6029 -8658.6029 322.20883 322.20883 23684.001 23684.001 -2407.4553 -2407.4553 Loop time of 31.9253 on 1 procs for 1000 steps with 2000 atoms Performance: 2.706 ns/day, 8.868 hours/ns, 31.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.343 | 31.343 | 31.343 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.41 Output | 0.00015291 | 0.00015291 | 0.00015291 | 0.0 | 0.00 Modify | 0.38696 | 0.38696 | 0.38696 | 0.0 | 1.21 Other | | 0.06602 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327062.0 ave 327062 max 327062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327062 Ave neighs/atom = 163.53100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.582828125413, Press = -2.57498387498655 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8575.347 -8575.347 -8658.6029 -8658.6029 322.20883 322.20883 23684.001 23684.001 -2407.4553 -2407.4553 32000 -8578.1703 -8578.1703 -8658.4264 -8658.4264 310.59945 310.59945 23619.029 23619.029 3963.8831 3963.8831 Loop time of 31.2421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.678 hours/ns, 32.008 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.675 | 30.675 | 30.675 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.41 Output | 0.00015157 | 0.00015157 | 0.00015157 | 0.0 | 0.00 Modify | 0.37453 | 0.37453 | 0.37453 | 0.0 | 1.20 Other | | 0.0655 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326600.0 ave 326600 max 326600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326600 Ave neighs/atom = 163.30000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.548491840889, Press = -3.71779220784769 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8578.1703 -8578.1703 -8658.4264 -8658.4264 310.59945 310.59945 23619.029 23619.029 3963.8831 3963.8831 33000 -8577.0919 -8577.0919 -8657.3443 -8657.3443 310.58488 310.58488 23667.668 23667.668 371.65876 371.65876 Loop time of 31.6725 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.798 hours/ns, 31.573 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.101 | 31.101 | 31.101 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12794 | 0.12794 | 0.12794 | 0.0 | 0.40 Output | 0.00015162 | 0.00015162 | 0.00015162 | 0.0 | 0.00 Modify | 0.37902 | 0.37902 | 0.37902 | 0.0 | 1.20 Other | | 0.06465 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327764.0 ave 327764 max 327764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327764 Ave neighs/atom = 163.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.547016239653, Press = -0.253246849665492 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8577.0919 -8577.0919 -8657.3443 -8657.3443 310.58488 310.58488 23667.668 23667.668 371.65876 371.65876 34000 -8579.5657 -8579.5657 -8658.2472 -8658.2472 304.50554 304.50554 23644.862 23644.862 948.2758 948.2758 Loop time of 31.3657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.755 ns/day, 8.713 hours/ns, 31.882 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.802 | 30.802 | 30.802 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 0.40 Output | 0.00015386 | 0.00015386 | 0.00015386 | 0.0 | 0.00 Modify | 0.37253 | 0.37253 | 0.37253 | 0.0 | 1.19 Other | | 0.0649 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326996.0 ave 326996 max 326996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326996 Ave neighs/atom = 163.49800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.530108774611, Press = -0.779714190257871 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8579.5657 -8579.5657 -8658.2472 -8658.2472 304.50554 304.50554 23644.862 23644.862 948.2758 948.2758 35000 -8574.311 -8574.311 -8654.9423 -8654.9423 312.05146 312.05146 23648.557 23648.557 2149.3304 2149.3304 Loop time of 31.9132 on 1 procs for 1000 steps with 2000 atoms Performance: 2.707 ns/day, 8.865 hours/ns, 31.335 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.343 | 31.343 | 31.343 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12723 | 0.12723 | 0.12723 | 0.0 | 0.40 Output | 0.00015781 | 0.00015781 | 0.00015781 | 0.0 | 0.00 Modify | 0.37792 | 0.37792 | 0.37792 | 0.0 | 1.18 Other | | 0.0652 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5365.00 ave 5365 max 5365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327136.0 ave 327136 max 327136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327136 Ave neighs/atom = 163.56800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.638657512009, Press = -2.56530583546951 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8574.311 -8574.311 -8654.9423 -8654.9423 312.05146 312.05146 23648.557 23648.557 2149.3304 2149.3304 36000 -8576.0739 -8576.0739 -8658.1697 -8658.1697 317.71901 317.71901 23649.189 23649.189 1874.8097 1874.8097 Loop time of 31.2682 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.981 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.702 | 30.702 | 30.702 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.40 Output | 0.00015645 | 0.00015645 | 0.00015645 | 0.0 | 0.00 Modify | 0.37445 | 0.37445 | 0.37445 | 0.0 | 1.20 Other | | 0.06544 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327184.0 ave 327184 max 327184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327184 Ave neighs/atom = 163.59200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.696476240251, Press = 0.836866937392901 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8576.0739 -8576.0739 -8658.1697 -8658.1697 317.71901 317.71901 23649.189 23649.189 1874.8097 1874.8097 37000 -8580.3611 -8580.3611 -8660.0169 -8660.0169 308.27598 308.27598 23660.222 23660.222 -722.94871 -722.94871 Loop time of 31.9153 on 1 procs for 1000 steps with 2000 atoms Performance: 2.707 ns/day, 8.865 hours/ns, 31.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.334 | 31.334 | 31.334 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12992 | 0.12992 | 0.12992 | 0.0 | 0.41 Output | 0.00015412 | 0.00015412 | 0.00015412 | 0.0 | 0.00 Modify | 0.38533 | 0.38533 | 0.38533 | 0.0 | 1.21 Other | | 0.06557 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389.00 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327050.0 ave 327050 max 327050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327050 Ave neighs/atom = 163.52500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.732623394203, Press = -0.562532314318521 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8580.3611 -8580.3611 -8660.0169 -8660.0169 308.27598 308.27598 23660.222 23660.222 -722.94871 -722.94871 38000 -8576.4094 -8576.4094 -8656.5279 -8656.5279 310.06694 310.06694 23679.987 23679.987 -2517.0089 -2517.0089 Loop time of 31.5516 on 1 procs for 1000 steps with 2000 atoms Performance: 2.738 ns/day, 8.764 hours/ns, 31.694 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.982 | 30.982 | 30.982 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12723 | 0.12723 | 0.12723 | 0.0 | 0.40 Output | 0.00015289 | 0.00015289 | 0.00015289 | 0.0 | 0.00 Modify | 0.37734 | 0.37734 | 0.37734 | 0.0 | 1.20 Other | | 0.06532 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327128.0 ave 327128 max 327128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327128 Ave neighs/atom = 163.56400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.698000517935, Press = -2.27569998696624 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8576.4094 -8576.4094 -8656.5279 -8656.5279 310.06694 310.06694 23679.987 23679.987 -2517.0089 -2517.0089 39000 -8580.5664 -8580.5664 -8659.5742 -8659.5742 305.7684 305.7684 23638.428 23638.428 2810.0795 2810.0795 Loop time of 30.8428 on 1 procs for 1000 steps with 2000 atoms Performance: 2.801 ns/day, 8.567 hours/ns, 32.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.29 | 30.29 | 30.29 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.40 Output | 0.00015064 | 0.00015064 | 0.00015064 | 0.0 | 0.00 Modify | 0.36395 | 0.36395 | 0.36395 | 0.0 | 1.18 Other | | 0.06468 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326912.0 ave 326912 max 326912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326912 Ave neighs/atom = 163.45600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.630316532412, Press = -1.55063449012826 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8580.5664 -8580.5664 -8659.5742 -8659.5742 305.7684 305.7684 23638.428 23638.428 2810.0795 2810.0795 40000 -8576.3973 -8576.3973 -8657.6649 -8657.6649 314.51401 314.51401 23654.561 23654.561 48.09027 48.09027 Loop time of 31.4303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.749 ns/day, 8.731 hours/ns, 31.816 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.867 | 30.867 | 30.867 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.40 Output | 0.00026028 | 0.00026028 | 0.00026028 | 0.0 | 0.00 Modify | 0.371 | 0.371 | 0.371 | 0.0 | 1.18 Other | | 0.06482 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327228.0 ave 327228 max 327228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327228 Ave neighs/atom = 163.61400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.626539684715, Press = 0.0601349655703958 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8576.3973 -8576.3973 -8657.6649 -8657.6649 314.51401 314.51401 23654.561 23654.561 48.09027 48.09027 41000 -8579.0678 -8579.0678 -8660.6843 -8660.6843 315.86434 315.86434 23674.99 23674.99 -1565.5267 -1565.5267 Loop time of 31.4826 on 1 procs for 1000 steps with 2000 atoms Performance: 2.744 ns/day, 8.745 hours/ns, 31.764 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.912 | 30.912 | 30.912 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.40 Output | 0.00015587 | 0.00015587 | 0.00015587 | 0.0 | 0.00 Modify | 0.37883 | 0.37883 | 0.37883 | 0.0 | 1.20 Other | | 0.06461 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327100.0 ave 327100 max 327100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327100 Ave neighs/atom = 163.55000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.580235206123, Press = -1.7669310244145 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8579.0678 -8579.0678 -8660.6843 -8660.6843 315.86434 315.86434 23674.99 23674.99 -1565.5267 -1565.5267 42000 -8575.9668 -8575.9668 -8656.4662 -8656.4662 311.54114 311.54114 23672.149 23672.149 -970.35308 -970.35308 Loop time of 31.6305 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.786 hours/ns, 31.615 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.058 | 31.058 | 31.058 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1287 | 0.1287 | 0.1287 | 0.0 | 0.41 Output | 0.00015401 | 0.00015401 | 0.00015401 | 0.0 | 0.00 Modify | 0.37836 | 0.37836 | 0.37836 | 0.0 | 1.20 Other | | 0.06538 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326558.0 ave 326558 max 326558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326558 Ave neighs/atom = 163.27900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.544812040098, Press = -1.03549744350948 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8575.9668 -8575.9668 -8656.4662 -8656.4662 311.54114 311.54114 23672.149 23672.149 -970.35308 -970.35308 43000 -8581.6554 -8581.6554 -8659.9894 -8659.9894 303.16088 303.16088 23666.215 23666.215 -1946.4902 -1946.4902 Loop time of 31.4525 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.794 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.878 | 30.878 | 30.878 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12772 | 0.12772 | 0.12772 | 0.0 | 0.41 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.38121 | 0.38121 | 0.38121 | 0.0 | 1.21 Other | | 0.06538 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326688.0 ave 326688 max 326688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326688 Ave neighs/atom = 163.34400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.525322787035, Press = -0.906791442587564 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8581.6554 -8581.6554 -8659.9894 -8659.9894 303.16088 303.16088 23666.215 23666.215 -1946.4902 -1946.4902 44000 -8576.7031 -8576.7031 -8657.0307 -8657.0307 310.87642 310.87642 23620.361 23620.361 4219.6927 4219.6927 Loop time of 31.0899 on 1 procs for 1000 steps with 2000 atoms Performance: 2.779 ns/day, 8.636 hours/ns, 32.165 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.528 | 30.528 | 30.528 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.41 Output | 0.00015578 | 0.00015578 | 0.00015578 | 0.0 | 0.00 Modify | 0.36945 | 0.36945 | 0.36945 | 0.0 | 1.19 Other | | 0.06491 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326746.0 ave 326746 max 326746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326746 Ave neighs/atom = 163.37300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.479903390213, Press = 0.020545020104473 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8576.7031 -8576.7031 -8657.0307 -8657.0307 310.87642 310.87642 23620.361 23620.361 4219.6927 4219.6927 45000 -8583.3376 -8583.3376 -8662.6572 -8662.6572 306.97507 306.97507 23639.08 23639.08 444.89171 444.89171 Loop time of 31.2097 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.669 hours/ns, 32.041 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.648 | 30.648 | 30.648 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.40 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.37068 | 0.37068 | 0.37068 | 0.0 | 1.19 Other | | 0.06504 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327782.0 ave 327782 max 327782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327782 Ave neighs/atom = 163.89100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.462431525383, Press = -1.62992207919248 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8583.3376 -8583.3376 -8662.6572 -8662.6572 306.97507 306.97507 23639.08 23639.08 444.89171 444.89171 46000 -8577.713 -8577.713 -8658.3067 -8658.3067 311.90624 311.90624 23657.38 23657.38 -37.855595 -37.855595 Loop time of 31.4666 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.780 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.898 | 30.898 | 30.898 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.41 Output | 0.00015289 | 0.00015289 | 0.00015289 | 0.0 | 0.00 Modify | 0.37537 | 0.37537 | 0.37537 | 0.0 | 1.19 Other | | 0.0651 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389.00 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327252.0 ave 327252 max 327252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327252 Ave neighs/atom = 163.62600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.401412627662, Press = -0.0602504397050974 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8577.713 -8577.713 -8658.3067 -8658.3067 311.90624 311.90624 23657.38 23657.38 -37.855595 -37.855595 47000 -8580.7973 -8580.7973 -8660.0897 -8660.0897 306.86954 306.86954 23701.908 23701.908 -4260.8128 -4260.8128 Loop time of 31.328 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.757 | 30.757 | 30.757 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.41 Output | 0.00015038 | 0.00015038 | 0.00015038 | 0.0 | 0.00 Modify | 0.37785 | 0.37785 | 0.37785 | 0.0 | 1.21 Other | | 0.0653 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5395.00 ave 5395 max 5395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327058.0 ave 327058 max 327058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327058 Ave neighs/atom = 163.52900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.396279460573, Press = -0.956491635671967 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8580.7973 -8580.7973 -8660.0897 -8660.0897 306.86954 306.86954 23701.908 23701.908 -4260.8128 -4260.8128 48000 -8577.2944 -8577.2944 -8655.6963 -8655.6963 303.42358 303.42358 23631.438 23631.438 3567.6772 3567.6772 Loop time of 32.55 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.042 hours/ns, 30.722 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.962 | 31.962 | 31.962 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.40 Output | 0.00015323 | 0.00015323 | 0.00015323 | 0.0 | 0.00 Modify | 0.3914 | 0.3914 | 0.3914 | 0.0 | 1.20 Other | | 0.06511 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326282.0 ave 326282 max 326282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326282 Ave neighs/atom = 163.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.403683267845, Press = -0.905464467700095 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8577.2944 -8577.2944 -8655.6963 -8655.6963 303.42358 303.42358 23631.438 23631.438 3567.6772 3567.6772 49000 -8574.9359 -8574.9359 -8657.0022 -8657.0022 317.60521 317.60521 23656.31 23656.31 1589.2092 1589.2092 Loop time of 31.8168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.838 hours/ns, 31.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.244 | 31.244 | 31.244 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 0.40 Output | 0.00015305 | 0.00015305 | 0.00015305 | 0.0 | 0.00 Modify | 0.37978 | 0.37978 | 0.37978 | 0.0 | 1.19 Other | | 0.06546 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327670.0 ave 327670 max 327670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327670 Ave neighs/atom = 163.83500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.430865783612, Press = -1.58913427837236 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8574.9359 -8574.9359 -8657.0022 -8657.0022 317.60521 317.60521 23656.31 23656.31 1589.2092 1589.2092 50000 -8577.279 -8577.279 -8656.3606 -8656.3606 306.05392 306.05392 23660.389 23660.389 517.26108 517.26108 Loop time of 31.8537 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.848 hours/ns, 31.394 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.282 | 31.282 | 31.282 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.126 | 0.126 | 0.126 | 0.0 | 0.40 Output | 0.00015372 | 0.00015372 | 0.00015372 | 0.0 | 0.00 Modify | 0.37959 | 0.37959 | 0.37959 | 0.0 | 1.19 Other | | 0.06567 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356.00 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327058.0 ave 327058 max 327058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327058 Ave neighs/atom = 163.52900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.517883364894, Press = -0.605035391777125 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8577.279 -8577.279 -8656.3606 -8656.3606 306.05392 306.05392 23660.389 23660.389 517.26108 517.26108 51000 -8573.785 -8573.785 -8656.8984 -8656.8984 321.65763 321.65763 23683.748 23683.748 -1421.3729 -1421.3729 Loop time of 31.9859 on 1 procs for 1000 steps with 2000 atoms Performance: 2.701 ns/day, 8.885 hours/ns, 31.264 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.401 | 31.401 | 31.401 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13019 | 0.13019 | 0.13019 | 0.0 | 0.41 Output | 0.0002005 | 0.0002005 | 0.0002005 | 0.0 | 0.00 Modify | 0.38869 | 0.38869 | 0.38869 | 0.0 | 1.22 Other | | 0.06566 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327094.0 ave 327094 max 327094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327094 Ave neighs/atom = 163.54700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.552902674374, Press = -0.0363429277349306 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8573.785 -8573.785 -8656.8984 -8656.8984 321.65763 321.65763 23683.748 23683.748 -1421.3729 -1421.3729 52000 -8578.2879 -8578.2879 -8659.1843 -8659.1843 313.07735 313.07735 23661.252 23661.252 -990.73745 -990.73745 Loop time of 31.098 on 1 procs for 1000 steps with 2000 atoms Performance: 2.778 ns/day, 8.638 hours/ns, 32.156 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.539 | 30.539 | 30.539 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.41 Output | 0.00015762 | 0.00015762 | 0.00015762 | 0.0 | 0.00 Modify | 0.36798 | 0.36798 | 0.36798 | 0.0 | 1.18 Other | | 0.065 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326704.0 ave 326704 max 326704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326704 Ave neighs/atom = 163.35200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.59101248777, Press = -1.457767268748 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8578.2879 -8578.2879 -8659.1843 -8659.1843 313.07735 313.07735 23661.252 23661.252 -990.73745 -990.73745 53000 -8574.9256 -8574.9256 -8656.4144 -8656.4144 315.37005 315.37005 23663.525 23663.525 1404.0921 1404.0921 Loop time of 31.4808 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.745 hours/ns, 31.765 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.912 | 30.912 | 30.912 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12845 | 0.12845 | 0.12845 | 0.0 | 0.41 Output | 0.00015457 | 0.00015457 | 0.00015457 | 0.0 | 0.00 Modify | 0.37519 | 0.37519 | 0.37519 | 0.0 | 1.19 Other | | 0.06479 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5387.00 ave 5387 max 5387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326986.0 ave 326986 max 326986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326986 Ave neighs/atom = 163.49300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.594181827342, Press = -1.84665263003269 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8574.9256 -8574.9256 -8656.4144 -8656.4144 315.37005 315.37005 23663.525 23663.525 1404.0921 1404.0921 54000 -8576.7507 -8576.7507 -8658.6428 -8658.6428 316.93092 316.93092 23653.664 23653.664 1184.578 1184.578 Loop time of 31.7971 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.833 hours/ns, 31.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.22 | 31.22 | 31.22 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12951 | 0.12951 | 0.12951 | 0.0 | 0.41 Output | 0.00015516 | 0.00015516 | 0.00015516 | 0.0 | 0.00 Modify | 0.38153 | 0.38153 | 0.38153 | 0.0 | 1.20 Other | | 0.06569 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397.00 ave 5397 max 5397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326790.0 ave 326790 max 326790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326790 Ave neighs/atom = 163.39500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.612333427137, Press = 0.54493136475983 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8576.7507 -8576.7507 -8658.6428 -8658.6428 316.93092 316.93092 23653.664 23653.664 1184.578 1184.578 55000 -8578.472 -8578.472 -8658.2474 -8658.2474 308.73894 308.73894 23672.753 23672.753 -2032.737 -2032.737 Loop time of 31.0625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.781 ns/day, 8.628 hours/ns, 32.193 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.501 | 30.501 | 30.501 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.40 Output | 0.00015406 | 0.00015406 | 0.00015406 | 0.0 | 0.00 Modify | 0.37099 | 0.37099 | 0.37099 | 0.0 | 1.19 Other | | 0.0646 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5386.00 ave 5386 max 5386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326870.0 ave 326870 max 326870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326870 Ave neighs/atom = 163.43500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.682882103923, Press = 0.0314999902142796 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8578.472 -8578.472 -8658.2474 -8658.2474 308.73894 308.73894 23672.753 23672.753 -2032.737 -2032.737 56000 -8573.8128 -8573.8128 -8657.2232 -8657.2232 322.80692 322.80692 23654.546 23654.546 803.46631 803.46631 Loop time of 32.0203 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.895 hours/ns, 31.230 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.435 | 31.435 | 31.435 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13034 | 0.13034 | 0.13034 | 0.0 | 0.41 Output | 0.00015186 | 0.00015186 | 0.00015186 | 0.0 | 0.00 Modify | 0.38914 | 0.38914 | 0.38914 | 0.0 | 1.22 Other | | 0.06542 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326862.0 ave 326862 max 326862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326862 Ave neighs/atom = 163.43100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.726181232592, Press = -1.59880436663665 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8573.8128 -8573.8128 -8657.2232 -8657.2232 322.80692 322.80692 23654.546 23654.546 803.46631 803.46631 57000 -8578.6775 -8578.6775 -8660.8056 -8660.8056 317.84428 317.84428 23669.861 23669.861 424.36087 424.36087 Loop time of 31.6937 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.804 hours/ns, 31.552 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.119 | 31.119 | 31.119 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.40 Output | 0.00019365 | 0.00019365 | 0.00019365 | 0.0 | 0.00 Modify | 0.3816 | 0.3816 | 0.3816 | 0.0 | 1.20 Other | | 0.06518 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327186.0 ave 327186 max 327186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327186 Ave neighs/atom = 163.59300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.739245681034, Press = -1.69635652006945 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8578.6775 -8578.6775 -8660.8056 -8660.8056 317.84428 317.84428 23669.861 23669.861 424.36087 424.36087 58000 -8578.9675 -8578.9675 -8657.8198 -8657.8198 305.16654 305.16654 23673.093 23673.093 98.193601 98.193601 Loop time of 31.7557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.182 | 31.182 | 31.182 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.40 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.3808 | 0.3808 | 0.3808 | 0.0 | 1.20 Other | | 0.06532 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327434.0 ave 327434 max 327434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327434 Ave neighs/atom = 163.71700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801859764885, Press = -0.723279845655575 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8578.9675 -8578.9675 -8657.8198 -8657.8198 305.16654 305.16654 23673.093 23673.093 98.193601 98.193601 59000 -8576.9473 -8576.9473 -8658.884 -8658.884 317.10354 317.10354 23688.285 23688.285 -1057.3853 -1057.3853 Loop time of 30.9713 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.288 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.414 | 30.414 | 30.414 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.41 Output | 0.00015393 | 0.00015393 | 0.00015393 | 0.0 | 0.00 Modify | 0.36694 | 0.36694 | 0.36694 | 0.0 | 1.18 Other | | 0.06435 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327574.0 ave 327574 max 327574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327574 Ave neighs/atom = 163.78700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804271965069, Press = -2.74776499230907 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8576.9473 -8576.9473 -8658.884 -8658.884 317.10354 317.10354 23688.285 23688.285 -1057.3853 -1057.3853 60000 -8578.8236 -8578.8236 -8657.2829 -8657.2829 303.64563 303.64563 23648.175 23648.175 2650.3564 2650.3564 Loop time of 31.7217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.812 hours/ns, 31.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.148 | 31.148 | 31.148 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.40 Output | 0.00020199 | 0.00020199 | 0.00020199 | 0.0 | 0.00 Modify | 0.38027 | 0.38027 | 0.38027 | 0.0 | 1.20 Other | | 0.06523 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326948.0 ave 326948 max 326948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326948 Ave neighs/atom = 163.47400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.838930905297, Press = 0.192207055071504 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8578.8236 -8578.8236 -8657.2829 -8657.2829 303.64563 303.64563 23648.175 23648.175 2650.3564 2650.3564 61000 -8577.2821 -8577.2821 -8657.5078 -8657.5078 310.48172 310.48172 23705.611 23705.611 -2192.9913 -2192.9913 Loop time of 31.2565 on 1 procs for 1000 steps with 2000 atoms Performance: 2.764 ns/day, 8.682 hours/ns, 31.993 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.698 | 30.698 | 30.698 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1251 | 0.1251 | 0.1251 | 0.0 | 0.40 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.36815 | 0.36815 | 0.36815 | 0.0 | 1.18 Other | | 0.06496 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327844.0 ave 327844 max 327844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327844 Ave neighs/atom = 163.92200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900426008847, Press = -1.58363328300061 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8577.2821 -8577.2821 -8657.5078 -8657.5078 310.48172 310.48172 23705.611 23705.611 -2192.9913 -2192.9913 62000 -8577.6099 -8577.6099 -8660.9092 -8660.9092 322.37698 322.37698 23661.715 23661.715 926.53889 926.53889 Loop time of 30.6619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.818 ns/day, 8.517 hours/ns, 32.614 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.11 | 30.11 | 30.11 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.40 Output | 0.00015504 | 0.00015504 | 0.00015504 | 0.0 | 0.00 Modify | 0.36347 | 0.36347 | 0.36347 | 0.0 | 1.19 Other | | 0.06488 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327026.0 ave 327026 max 327026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327026 Ave neighs/atom = 163.51300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.910775946239, Press = -1.37045765105027 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8577.6099 -8577.6099 -8660.9092 -8660.9092 322.37698 322.37698 23661.715 23661.715 926.53889 926.53889 63000 -8582.5346 -8582.5346 -8662.1889 -8662.1889 308.27049 308.27049 23638.86 23638.86 2566.8396 2566.8396 Loop time of 31.3735 on 1 procs for 1000 steps with 2000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.874 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.808 | 30.808 | 30.808 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.40 Output | 0.00015334 | 0.00015334 | 0.00015334 | 0.0 | 0.00 Modify | 0.37463 | 0.37463 | 0.37463 | 0.0 | 1.19 Other | | 0.06461 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327466.0 ave 327466 max 327466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327466 Ave neighs/atom = 163.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88758070394, Press = 0.0475170168963198 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8582.5346 -8582.5346 -8662.1889 -8662.1889 308.27049 308.27049 23638.86 23638.86 2566.8396 2566.8396 64000 -8577.8843 -8577.8843 -8659.0789 -8659.0789 314.23187 314.23187 23681.667 23681.667 -1112.4339 -1112.4339 Loop time of 31.0769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.632 hours/ns, 32.178 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.52 | 30.52 | 30.52 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.40 Output | 0.00015076 | 0.00015076 | 0.00015076 | 0.0 | 0.00 Modify | 0.36661 | 0.36661 | 0.36661 | 0.0 | 1.18 Other | | 0.06491 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327792.0 ave 327792 max 327792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327792 Ave neighs/atom = 163.89600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88230642432, Press = -0.301386661969297 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8577.8843 -8577.8843 -8659.0789 -8659.0789 314.23187 314.23187 23681.667 23681.667 -1112.4339 -1112.4339 65000 -8577.6142 -8577.6142 -8658.4436 -8658.4436 312.81819 312.81819 23687.743 23687.743 -1828.2232 -1828.2232 Loop time of 31.9251 on 1 procs for 1000 steps with 2000 atoms Performance: 2.706 ns/day, 8.868 hours/ns, 31.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.343 | 31.343 | 31.343 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.41 Output | 0.00015184 | 0.00015184 | 0.00015184 | 0.0 | 0.00 Modify | 0.38643 | 0.38643 | 0.38643 | 0.0 | 1.21 Other | | 0.06556 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327076.0 ave 327076 max 327076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327076 Ave neighs/atom = 163.53800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.86627300393, Press = -1.00932268083897 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8577.6142 -8577.6142 -8658.4436 -8658.4436 312.81819 312.81819 23687.743 23687.743 -1828.2232 -1828.2232 66000 -8579.4333 -8579.4333 -8659.8884 -8659.8884 311.36931 311.36931 23669.992 23669.992 483.22387 483.22387 Loop time of 31.7625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.484 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.19 | 31.19 | 31.19 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.40 Output | 0.00015309 | 0.00015309 | 0.00015309 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 1.20 Other | | 0.065 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360.00 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327138.0 ave 327138 max 327138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327138 Ave neighs/atom = 163.56900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869892612097, Press = -2.2788148086404 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8579.4333 -8579.4333 -8659.8884 -8659.8884 311.36931 311.36931 23669.992 23669.992 483.22387 483.22387 67000 -8577.2754 -8577.2754 -8660.1103 -8660.1103 320.57941 320.57941 23676.439 23676.439 247.78553 247.78553 Loop time of 31.5333 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.759 hours/ns, 31.712 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.961 | 30.961 | 30.961 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 0.40 Output | 0.00015006 | 0.00015006 | 0.00015006 | 0.0 | 0.00 Modify | 0.37946 | 0.37946 | 0.37946 | 0.0 | 1.20 Other | | 0.06554 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356.00 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327258.0 ave 327258 max 327258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327258 Ave neighs/atom = 163.62900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852708074852, Press = -0.212524783987882 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8577.2754 -8577.2754 -8660.1103 -8660.1103 320.57941 320.57941 23676.439 23676.439 247.78553 247.78553 68000 -8582.849 -8582.849 -8661.9776 -8661.9776 306.23599 306.23599 23697.345 23697.345 -3273.7835 -3273.7835 Loop time of 32.3848 on 1 procs for 1000 steps with 2000 atoms Performance: 2.668 ns/day, 8.996 hours/ns, 30.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.791 | 31.791 | 31.791 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13105 | 0.13105 | 0.13105 | 0.0 | 0.40 Output | 0.00015566 | 0.00015566 | 0.00015566 | 0.0 | 0.00 Modify | 0.39652 | 0.39652 | 0.39652 | 0.0 | 1.22 Other | | 0.06625 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327342.0 ave 327342 max 327342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327342 Ave neighs/atom = 163.67100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.81771466975, Press = 0.27606176061748 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8582.849 -8582.849 -8661.9776 -8661.9776 306.23599 306.23599 23697.345 23697.345 -3273.7835 -3273.7835 69000 -8577.6967 -8577.6967 -8658.7211 -8658.7211 313.57292 313.57292 23691.035 23691.035 -1249.3721 -1249.3721 Loop time of 31.7979 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.833 hours/ns, 31.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.22 | 31.22 | 31.22 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.40 Output | 0.00015868 | 0.00015868 | 0.00015868 | 0.0 | 0.00 Modify | 0.38398 | 0.38398 | 0.38398 | 0.0 | 1.21 Other | | 0.0658 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326822.0 ave 326822 max 326822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326822 Ave neighs/atom = 163.41100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.812793678714, Press = -1.08696440105438 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8577.6967 -8577.6967 -8658.7211 -8658.7211 313.57292 313.57292 23691.035 23691.035 -1249.3721 -1249.3721 70000 -8576.7565 -8576.7565 -8658.8201 -8658.8201 317.59425 317.59425 23649.471 23649.471 2666.0644 2666.0644 Loop time of 30.8392 on 1 procs for 1000 steps with 2000 atoms Performance: 2.802 ns/day, 8.566 hours/ns, 32.426 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.284 | 30.284 | 30.284 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.41 Output | 0.000155 | 0.000155 | 0.000155 | 0.0 | 0.00 Modify | 0.36587 | 0.36587 | 0.36587 | 0.0 | 1.19 Other | | 0.06449 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327042.0 ave 327042 max 327042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327042 Ave neighs/atom = 163.52100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805483286798, Press = -0.683411315927271 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8576.7565 -8576.7565 -8658.8201 -8658.8201 317.59425 317.59425 23649.471 23649.471 2666.0644 2666.0644 71000 -8581.6018 -8581.6018 -8660.0725 -8660.0725 303.6897 303.6897 23676.897 23676.897 -1491.2449 -1491.2449 Loop time of 30.5502 on 1 procs for 1000 steps with 2000 atoms Performance: 2.828 ns/day, 8.486 hours/ns, 32.733 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.998 | 29.998 | 29.998 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.40 Output | 0.0002032 | 0.0002032 | 0.0002032 | 0.0 | 0.00 Modify | 0.36388 | 0.36388 | 0.36388 | 0.0 | 1.19 Other | | 0.06431 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327736.0 ave 327736 max 327736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327736 Ave neighs/atom = 163.86800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787047134477, Press = -1.30097462750261 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8581.6018 -8581.6018 -8660.0725 -8660.0725 303.6897 303.6897 23676.897 23676.897 -1491.2449 -1491.2449 72000 -8578.9462 -8578.9462 -8659.2181 -8659.2181 310.66054 310.66054 23675.512 23675.512 -662.01345 -662.01345 Loop time of 30.5144 on 1 procs for 1000 steps with 2000 atoms Performance: 2.831 ns/day, 8.476 hours/ns, 32.771 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.965 | 29.965 | 29.965 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.40 Output | 0.00019359 | 0.00019359 | 0.00019359 | 0.0 | 0.00 Modify | 0.36231 | 0.36231 | 0.36231 | 0.0 | 1.19 Other | | 0.06478 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327088.0 ave 327088 max 327088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327088 Ave neighs/atom = 163.54400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.750686037426, Press = -1.06278151475299 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8578.9462 -8578.9462 -8659.2181 -8659.2181 310.66054 310.66054 23675.512 23675.512 -662.01345 -662.01345 73000 -8580.1766 -8580.1766 -8659.2188 -8659.2188 305.9017 305.9017 23685.363 23685.363 -1300.5758 -1300.5758 Loop time of 31.0922 on 1 procs for 1000 steps with 2000 atoms Performance: 2.779 ns/day, 8.637 hours/ns, 32.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.531 | 30.531 | 30.531 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12612 | 0.12612 | 0.12612 | 0.0 | 0.41 Output | 0.00015441 | 0.00015441 | 0.00015441 | 0.0 | 0.00 Modify | 0.37045 | 0.37045 | 0.37045 | 0.0 | 1.19 Other | | 0.06447 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327152.0 ave 327152 max 327152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327152 Ave neighs/atom = 163.57600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.751961092782, Press = -0.385215118607846 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8580.1766 -8580.1766 -8659.2188 -8659.2188 305.9017 305.9017 23685.363 23685.363 -1300.5758 -1300.5758 74000 -8576.6252 -8576.6252 -8658.6671 -8658.6671 317.51068 317.51068 23701.707 23701.707 -2363.1494 -2363.1494 Loop time of 31.1201 on 1 procs for 1000 steps with 2000 atoms Performance: 2.776 ns/day, 8.644 hours/ns, 32.134 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.558 | 30.558 | 30.558 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.40 Output | 0.00045348 | 0.00045348 | 0.00045348 | 0.0 | 0.00 Modify | 0.37226 | 0.37226 | 0.37226 | 0.0 | 1.20 Other | | 0.06454 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327136.0 ave 327136 max 327136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327136 Ave neighs/atom = 163.56800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.726484053364, Press = -1.51796843885785 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8576.6252 -8576.6252 -8658.6671 -8658.6671 317.51068 317.51068 23701.707 23701.707 -2363.1494 -2363.1494 75000 -8579.5092 -8579.5092 -8658.8382 -8658.8382 307.01149 307.01149 23664.992 23664.992 1848.2679 1848.2679 Loop time of 31.4204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.826 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.849 | 30.849 | 30.849 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 0.40 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.37934 | 0.37934 | 0.37934 | 0.0 | 1.21 Other | | 0.06518 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351.00 ave 5351 max 5351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326892.0 ave 326892 max 326892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326892 Ave neighs/atom = 163.44600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.731597469917, Press = -1.61899888793421 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8579.5092 -8579.5092 -8658.8382 -8658.8382 307.01149 307.01149 23664.992 23664.992 1848.2679 1848.2679 76000 -8576.2232 -8576.2232 -8657.9753 -8657.9753 316.38891 316.38891 23668.168 23668.168 1898.495 1898.495 Loop time of 31.3601 on 1 procs for 1000 steps with 2000 atoms Performance: 2.755 ns/day, 8.711 hours/ns, 31.888 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.793 | 30.793 | 30.793 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.40 Output | 0.0001532 | 0.0001532 | 0.0001532 | 0.0 | 0.00 Modify | 0.37549 | 0.37549 | 0.37549 | 0.0 | 1.20 Other | | 0.06469 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327530.0 ave 327530 max 327530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327530 Ave neighs/atom = 163.76500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.737210562797, Press = 0.20871193504566 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8576.2232 -8576.2232 -8657.9753 -8657.9753 316.38891 316.38891 23668.168 23668.168 1898.495 1898.495 77000 -8579.6624 -8579.6624 -8657.3621 -8657.3621 300.70603 300.70603 23698.42 23698.42 -1312.31 -1312.31 Loop time of 31.6514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.730 ns/day, 8.792 hours/ns, 31.594 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.081 | 31.081 | 31.081 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.40 Output | 0.00015598 | 0.00015598 | 0.00015598 | 0.0 | 0.00 Modify | 0.37689 | 0.37689 | 0.37689 | 0.0 | 1.19 Other | | 0.066 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327438.0 ave 327438 max 327438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327438 Ave neighs/atom = 163.71900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741004350982, Press = 0.00635447990087782 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8579.6624 -8579.6624 -8657.3621 -8657.3621 300.70603 300.70603 23698.42 23698.42 -1312.31 -1312.31 78000 -8578.9951 -8578.9951 -8657.5275 -8657.5275 303.92838 303.92838 23676.168 23676.168 -437.00468 -437.00468 Loop time of 31.18 on 1 procs for 1000 steps with 2000 atoms Performance: 2.771 ns/day, 8.661 hours/ns, 32.072 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.615 | 30.615 | 30.615 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.40 Output | 0.0001507 | 0.0001507 | 0.0001507 | 0.0 | 0.00 Modify | 0.37348 | 0.37348 | 0.37348 | 0.0 | 1.20 Other | | 0.06549 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326914.0 ave 326914 max 326914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326914 Ave neighs/atom = 163.45700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.701598418188, Press = -1.39028711856898 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8578.9951 -8578.9951 -8657.5275 -8657.5275 303.92838 303.92838 23676.168 23676.168 -437.00468 -437.00468 79000 -8579.5561 -8579.5561 -8661.5524 -8661.5524 317.33402 317.33402 23678.614 23678.614 -544.31995 -544.31995 Loop time of 31.4389 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.808 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.862 | 30.862 | 30.862 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12693 | 0.12693 | 0.12693 | 0.0 | 0.40 Output | 0.00015718 | 0.00015718 | 0.00015718 | 0.0 | 0.00 Modify | 0.384 | 0.384 | 0.384 | 0.0 | 1.22 Other | | 0.06565 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327518.0 ave 327518 max 327518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327518 Ave neighs/atom = 163.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.700448847227, Press = -0.4205847333728 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8579.5561 -8579.5561 -8661.5524 -8661.5524 317.33402 317.33402 23678.614 23678.614 -544.31995 -544.31995 80000 -8575.991 -8575.991 -8657.9317 -8657.9317 317.11902 317.11902 23700.971 23700.971 -2496.6986 -2496.6986 Loop time of 30.907 on 1 procs for 1000 steps with 2000 atoms Performance: 2.795 ns/day, 8.585 hours/ns, 32.355 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.351 | 30.351 | 30.351 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 0.40 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.36688 | 0.36688 | 0.36688 | 0.0 | 1.19 Other | | 0.06413 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327080.0 ave 327080 max 327080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327080 Ave neighs/atom = 163.54000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68820189599, Press = -0.429095892641749 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8575.991 -8575.991 -8657.9317 -8657.9317 317.11902 317.11902 23700.971 23700.971 -2496.6986 -2496.6986 81000 -8579.3728 -8579.3728 -8661.2321 -8661.2321 316.80391 316.80391 23703.58 23703.58 -2932.0376 -2932.0376 Loop time of 31.2683 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.981 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.702 | 30.702 | 30.702 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.41 Output | 0.00015282 | 0.00015282 | 0.00015282 | 0.0 | 0.00 Modify | 0.3745 | 0.3745 | 0.3745 | 0.0 | 1.20 Other | | 0.06516 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327018.0 ave 327018 max 327018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327018 Ave neighs/atom = 163.50900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.693426794024, Press = -0.831468431802351 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8579.3728 -8579.3728 -8661.2321 -8661.2321 316.80391 316.80391 23703.58 23703.58 -2932.0376 -2932.0376 82000 -8576.1666 -8576.1666 -8657.8696 -8657.8696 316.19891 316.19891 23649.033 23649.033 3246.5676 3246.5676 Loop time of 31.557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.738 ns/day, 8.766 hours/ns, 31.689 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.983 | 30.983 | 30.983 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12871 | 0.12871 | 0.12871 | 0.0 | 0.41 Output | 0.00015219 | 0.00015219 | 0.00015219 | 0.0 | 0.00 Modify | 0.37968 | 0.37968 | 0.37968 | 0.0 | 1.20 Other | | 0.06533 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326586.0 ave 326586 max 326586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326586 Ave neighs/atom = 163.29300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.729143008445, Press = -1.4041041561728 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8576.1666 -8576.1666 -8657.8696 -8657.8696 316.19891 316.19891 23649.033 23649.033 3246.5676 3246.5676 83000 -8580.5636 -8580.5636 -8661.9441 -8661.9441 314.95072 314.95072 23660.14 23660.14 1111.0022 1111.0022 Loop time of 31.3553 on 1 procs for 1000 steps with 2000 atoms Performance: 2.756 ns/day, 8.710 hours/ns, 31.893 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.791 | 30.791 | 30.791 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12655 | 0.12655 | 0.12655 | 0.0 | 0.40 Output | 0.00019718 | 0.00019718 | 0.00019718 | 0.0 | 0.00 Modify | 0.373 | 0.373 | 0.373 | 0.0 | 1.19 Other | | 0.06462 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327678.0 ave 327678 max 327678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327678 Ave neighs/atom = 163.83900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762016047674, Press = 0.235275811747934 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8580.5636 -8580.5636 -8661.9441 -8661.9441 314.95072 314.95072 23660.14 23660.14 1111.0022 1111.0022 84000 -8577.9708 -8577.9708 -8658.6115 -8658.6115 312.08761 312.08761 23678.484 23678.484 -854.67106 -854.67106 Loop time of 31.7207 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.525 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.148 | 31.148 | 31.148 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 0.40 Output | 0.00015686 | 0.00015686 | 0.00015686 | 0.0 | 0.00 Modify | 0.38015 | 0.38015 | 0.38015 | 0.0 | 1.20 Other | | 0.06461 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327300.0 ave 327300 max 327300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327300 Ave neighs/atom = 163.65000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769406077072, Press = -0.342834858056813 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8577.9708 -8577.9708 -8658.6115 -8658.6115 312.08761 312.08761 23678.484 23678.484 -854.67106 -854.67106 85000 -8579.2051 -8579.2051 -8658.7411 -8658.7411 307.8129 307.8129 23690.987 23690.987 -400.83881 -400.83881 Loop time of 30.9241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.362 | 30.362 | 30.362 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.126 | 0.126 | 0.126 | 0.0 | 0.41 Output | 0.00019564 | 0.00019564 | 0.00019564 | 0.0 | 0.00 Modify | 0.37125 | 0.37125 | 0.37125 | 0.0 | 1.20 Other | | 0.06497 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327358.0 ave 327358 max 327358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327358 Ave neighs/atom = 163.67900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741117990472, Press = -0.917972126343728 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8579.2051 -8579.2051 -8658.7411 -8658.7411 307.8129 307.8129 23690.987 23690.987 -400.83881 -400.83881 86000 -8581.1409 -8581.1409 -8661.4139 -8661.4139 310.66487 310.66487 23639.829 23639.829 2673.7392 2673.7392 Loop time of 31.852 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.848 hours/ns, 31.395 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.28 | 31.28 | 31.28 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.40 Output | 0.00015742 | 0.00015742 | 0.00015742 | 0.0 | 0.00 Modify | 0.37881 | 0.37881 | 0.37881 | 0.0 | 1.19 Other | | 0.0653 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358.00 ave 5358 max 5358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326816.0 ave 326816 max 326816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326816 Ave neighs/atom = 163.40800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.73799297626, Press = -1.09795985466232 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8581.1409 -8581.1409 -8661.4139 -8661.4139 310.66487 310.66487 23639.829 23639.829 2673.7392 2673.7392 87000 -8578.6814 -8578.6814 -8659.7247 -8659.7247 313.64583 313.64583 23652.86 23652.86 2506.1015 2506.1015 Loop time of 31.4684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.778 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.9 | 30.9 | 30.9 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.40 Output | 0.00015876 | 0.00015876 | 0.00015876 | 0.0 | 0.00 Modify | 0.37585 | 0.37585 | 0.37585 | 0.0 | 1.19 Other | | 0.06561 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327924.0 ave 327924 max 327924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327924 Ave neighs/atom = 163.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.728750365444, Press = 0.133647229927998 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8578.6814 -8578.6814 -8659.7247 -8659.7247 313.64583 313.64583 23652.86 23652.86 2506.1015 2506.1015 88000 -8578.3697 -8578.3697 -8658.5708 -8658.5708 310.38641 310.38641 23681.455 23681.455 -478.24294 -478.24294 Loop time of 31.5582 on 1 procs for 1000 steps with 2000 atoms Performance: 2.738 ns/day, 8.766 hours/ns, 31.687 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.978 | 30.978 | 30.978 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.41 Output | 0.00015579 | 0.00015579 | 0.00015579 | 0.0 | 0.00 Modify | 0.38575 | 0.38575 | 0.38575 | 0.0 | 1.22 Other | | 0.06595 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360.00 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327598.0 ave 327598 max 327598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327598 Ave neighs/atom = 163.79900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.767376294963, Press = -0.630305489781679 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8578.3697 -8578.3697 -8658.5708 -8658.5708 310.38641 310.38641 23681.455 23681.455 -478.24294 -478.24294 89000 -8579.5284 -8579.5284 -8659.7631 -8659.7631 310.51658 310.51658 23674.476 23674.476 -920.98541 -920.98541 Loop time of 32.9834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.162 hours/ns, 30.318 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.388 | 32.388 | 32.388 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.40 Output | 0.00015843 | 0.00015843 | 0.00015843 | 0.0 | 0.00 Modify | 0.39761 | 0.39761 | 0.39761 | 0.0 | 1.21 Other | | 0.06581 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327116.0 ave 327116 max 327116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327116 Ave neighs/atom = 163.55800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778918055242, Press = -0.94690024657335 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8579.5284 -8579.5284 -8659.7631 -8659.7631 310.51658 310.51658 23674.476 23674.476 -920.98541 -920.98541 90000 -8577.2045 -8577.2045 -8658.7494 -8658.7494 315.58718 315.58718 23659.897 23659.897 1595.3195 1595.3195 Loop time of 31.233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.017 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.666 | 30.666 | 30.666 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.40 Output | 0.00015517 | 0.00015517 | 0.00015517 | 0.0 | 0.00 Modify | 0.37552 | 0.37552 | 0.37552 | 0.0 | 1.20 Other | | 0.06533 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327286.0 ave 327286 max 327286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327286 Ave neighs/atom = 163.64300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774275682429, Press = -1.31464821661672 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8577.2045 -8577.2045 -8658.7494 -8658.7494 315.58718 315.58718 23659.897 23659.897 1595.3195 1595.3195 91000 -8580.2894 -8580.2894 -8661.4194 -8661.4194 313.98181 313.98181 23650.315 23650.315 2631.9851 2631.9851 Loop time of 31.2466 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.003 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.683 | 30.683 | 30.683 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12542 | 0.12542 | 0.12542 | 0.0 | 0.40 Output | 0.00015766 | 0.00015766 | 0.00015766 | 0.0 | 0.00 Modify | 0.37257 | 0.37257 | 0.37257 | 0.0 | 1.19 Other | | 0.06531 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327404.0 ave 327404 max 327404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327404 Ave neighs/atom = 163.70200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771872666891, Press = 0.201527565613717 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8580.2894 -8580.2894 -8661.4194 -8661.4194 313.98181 313.98181 23650.315 23650.315 2631.9851 2631.9851 92000 -8578.435 -8578.435 -8658.2834 -8658.2834 309.02182 309.02182 23678.588 23678.588 30.903886 30.903886 Loop time of 31.5944 on 1 procs for 1000 steps with 2000 atoms Performance: 2.735 ns/day, 8.776 hours/ns, 31.651 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.024 | 31.024 | 31.024 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 0.41 Output | 0.00015814 | 0.00015814 | 0.00015814 | 0.0 | 0.00 Modify | 0.37638 | 0.37638 | 0.37638 | 0.0 | 1.19 Other | | 0.0657 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327592.0 ave 327592 max 327592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327592 Ave neighs/atom = 163.79600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.776528406482, Press = -0.652375323982443 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8578.435 -8578.435 -8658.2834 -8658.2834 309.02182 309.02182 23678.588 23678.588 30.903886 30.903886 93000 -8578.6453 -8578.6453 -8661.1716 -8661.1716 319.38542 319.38542 23709.152 23709.152 -3480.6497 -3480.6497 Loop time of 30.8896 on 1 procs for 1000 steps with 2000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.373 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.328 | 30.328 | 30.328 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.41 Output | 0.00020512 | 0.00020512 | 0.00020512 | 0.0 | 0.00 Modify | 0.36943 | 0.36943 | 0.36943 | 0.0 | 1.20 Other | | 0.06508 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327178.0 ave 327178 max 327178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327178 Ave neighs/atom = 163.58900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.773572969918, Press = -1.0669026161934 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8578.6453 -8578.6453 -8661.1716 -8661.1716 319.38542 319.38542 23709.152 23709.152 -3480.6497 -3480.6497 94000 -8579.0819 -8579.0819 -8661.7713 -8661.7713 320.01652 320.01652 23666.374 23666.374 706.13556 706.13556 Loop time of 31.0089 on 1 procs for 1000 steps with 2000 atoms Performance: 2.786 ns/day, 8.614 hours/ns, 32.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.444 | 30.444 | 30.444 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 0.41 Output | 0.00015253 | 0.00015253 | 0.00015253 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 1.20 Other | | 0.0652 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326958.0 ave 326958 max 326958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326958 Ave neighs/atom = 163.47900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.745765128534, Press = -0.73788541642671 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8579.0819 -8579.0819 -8661.7713 -8661.7713 320.01652 320.01652 23666.374 23666.374 706.13556 706.13556 95000 -8577.429 -8577.429 -8658.7535 -8658.7535 314.73422 314.73422 23678.89 23678.89 -605.34603 -605.34603 Loop time of 30.9765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.283 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.421 | 30.421 | 30.421 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.40 Output | 0.00015539 | 0.00015539 | 0.00015539 | 0.0 | 0.00 Modify | 0.3654 | 0.3654 | 0.3654 | 0.0 | 1.18 Other | | 0.06537 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327382.0 ave 327382 max 327382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327382 Ave neighs/atom = 163.69100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.755246029255, Press = -0.46301436969978 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8577.429 -8577.429 -8658.7535 -8658.7535 314.73422 314.73422 23678.89 23678.89 -605.34603 -605.34603 96000 -8579.5669 -8579.5669 -8658.8569 -8658.8569 306.8605 306.8605 23682.857 23682.857 -880.1059 -880.1059 Loop time of 31.4536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.793 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.884 | 30.884 | 30.884 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.40 Output | 0.00015248 | 0.00015248 | 0.00015248 | 0.0 | 0.00 Modify | 0.37806 | 0.37806 | 0.37806 | 0.0 | 1.20 Other | | 0.06539 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327156.0 ave 327156 max 327156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327156 Ave neighs/atom = 163.57800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.758061816305, Press = -1.46151212035445 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8579.5669 -8579.5669 -8658.8569 -8658.8569 306.8605 306.8605 23682.857 23682.857 -880.1059 -880.1059 97000 -8578.4387 -8578.4387 -8659.2153 -8659.2153 312.61399 312.61399 23676.544 23676.544 890.29628 890.29628 Loop time of 30.6622 on 1 procs for 1000 steps with 2000 atoms Performance: 2.818 ns/day, 8.517 hours/ns, 32.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.112 | 30.112 | 30.112 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.40 Output | 0.00015735 | 0.00015735 | 0.00015735 | 0.0 | 0.00 Modify | 0.36176 | 0.36176 | 0.36176 | 0.0 | 1.18 Other | | 0.06523 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327122.0 ave 327122 max 327122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327122 Ave neighs/atom = 163.56100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.747798413425, Press = -1.35689809474056 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8578.4387 -8578.4387 -8659.2153 -8659.2153 312.61399 312.61399 23676.544 23676.544 890.29628 890.29628 98000 -8580.3019 -8580.3019 -8661.379 -8661.379 313.77692 313.77692 23664.94 23664.94 618.63402 618.63402 Loop time of 30.8752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.576 hours/ns, 32.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.319 | 30.319 | 30.319 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 0.41 Output | 0.00015703 | 0.00015703 | 0.00015703 | 0.0 | 0.00 Modify | 0.36577 | 0.36577 | 0.36577 | 0.0 | 1.18 Other | | 0.06489 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327408.0 ave 327408 max 327408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327408 Ave neighs/atom = 163.70400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.725574875368, Press = 0.00570206075663551 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8580.3019 -8580.3019 -8661.379 -8661.379 313.77692 313.77692 23664.94 23664.94 618.63402 618.63402 99000 -8575.6371 -8575.6371 -8658.1651 -8658.1651 319.39182 319.39182 23695.955 23695.955 -859.12969 -859.12969 Loop time of 31.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 2.760 ns/day, 8.696 hours/ns, 31.944 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.735 | 30.735 | 30.735 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 0.41 Output | 0.00015606 | 0.00015606 | 0.00015606 | 0.0 | 0.00 Modify | 0.37767 | 0.37767 | 0.37767 | 0.0 | 1.21 Other | | 0.06528 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327480.0 ave 327480 max 327480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327480 Ave neighs/atom = 163.74000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.750789451472, Press = -0.835600427661127 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8575.6371 -8575.6371 -8658.1651 -8658.1651 319.39182 319.39182 23695.955 23695.955 -859.12969 -859.12969 100000 -8581.3346 -8581.3346 -8660.7524 -8660.7524 307.35512 307.35512 23651.229 23651.229 3311.9512 3311.9512 Loop time of 32.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.697 ns/day, 8.897 hours/ns, 31.220 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.449 | 31.449 | 31.449 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.40 Output | 0.00014862 | 0.00014862 | 0.00014862 | 0.0 | 0.00 Modify | 0.38718 | 0.38718 | 0.38718 | 0.0 | 1.21 Other | | 0.06548 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327048.0 ave 327048 max 327048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327048 Ave neighs/atom = 163.52400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.764372959281, Press = -0.314682072680858 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8581.3346 -8581.3346 -8660.7524 -8660.7524 307.35512 307.35512 23651.229 23651.229 3311.9512 3311.9512 101000 -8577.6975 -8577.6975 -8658.9199 -8658.9199 314.33923 314.33923 23693.23 23693.23 -2622.8101 -2622.8101 Loop time of 31.3729 on 1 procs for 1000 steps with 2000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.875 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.808 | 30.808 | 30.808 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.40 Output | 0.00015359 | 0.00015359 | 0.00015359 | 0.0 | 0.00 Modify | 0.37341 | 0.37341 | 0.37341 | 0.0 | 1.19 Other | | 0.0648 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327544.0 ave 327544 max 327544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327544 Ave neighs/atom = 163.77200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.758223753831, Press = -0.339382464599014 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8577.6975 -8577.6975 -8658.9199 -8658.9199 314.33923 314.33923 23693.23 23693.23 -2622.8101 -2622.8101 102000 -8581.0841 -8581.0841 -8659.8113 -8659.8113 304.68226 304.68226 23693.916 23693.916 -992.81948 -992.81948 Loop time of 30.8296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.803 ns/day, 8.564 hours/ns, 32.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.27 | 30.27 | 30.27 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 0.40 Output | 0.00015737 | 0.00015737 | 0.00015737 | 0.0 | 0.00 Modify | 0.37012 | 0.37012 | 0.37012 | 0.0 | 1.20 Other | | 0.06475 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327198.0 ave 327198 max 327198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327198 Ave neighs/atom = 163.59900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.735429945959, Press = -1.37349295852726 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8581.0841 -8581.0841 -8659.8113 -8659.8113 304.68226 304.68226 23693.916 23693.916 -992.81948 -992.81948 103000 -8577.3512 -8577.3512 -8659.8005 -8659.8005 319.08726 319.08726 23679.629 23679.629 -932.48524 -932.48524 Loop time of 31.0715 on 1 procs for 1000 steps with 2000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.184 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.507 | 30.507 | 30.507 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 0.40 Output | 0.0001985 | 0.0001985 | 0.0001985 | 0.0 | 0.00 Modify | 0.37359 | 0.37359 | 0.37359 | 0.0 | 1.20 Other | | 0.06518 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327042.0 ave 327042 max 327042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327042 Ave neighs/atom = 163.52100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.722546702496, Press = -0.449917395113059 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8577.3512 -8577.3512 -8659.8005 -8659.8005 319.08726 319.08726 23679.629 23679.629 -932.48524 -932.48524 104000 -8579.2557 -8579.2557 -8660.0198 -8660.0198 312.56554 312.56554 23705.971 23705.971 -3069.4372 -3069.4372 Loop time of 31.8331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.843 hours/ns, 31.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.255 | 31.255 | 31.255 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.40 Output | 0.00015229 | 0.00015229 | 0.00015229 | 0.0 | 0.00 Modify | 0.38421 | 0.38421 | 0.38421 | 0.0 | 1.21 Other | | 0.06533 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327260.0 ave 327260 max 327260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327260 Ave neighs/atom = 163.63000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.749890955248, Press = -1.35574008917678 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8579.2557 -8579.2557 -8660.0198 -8660.0198 312.56554 312.56554 23705.971 23705.971 -3069.4372 -3069.4372 105000 -8573.5918 -8573.5918 -8657.6857 -8657.6857 325.45236 325.45236 23668.988 23668.988 1585.3221 1585.3221 Loop time of 31.7405 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.163 | 31.163 | 31.163 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.40 Output | 0.0001966 | 0.0001966 | 0.0001966 | 0.0 | 0.00 Modify | 0.3838 | 0.3838 | 0.3838 | 0.0 | 1.21 Other | | 0.0653 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326812.0 ave 326812 max 326812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326812 Ave neighs/atom = 163.40600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.776829123852, Press = -1.2388079900057 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8573.5918 -8573.5918 -8657.6857 -8657.6857 325.45236 325.45236 23668.988 23668.988 1585.3221 1585.3221 106000 -8580.4787 -8580.4787 -8659.7698 -8659.7698 306.86474 306.86474 23663.547 23663.547 1286.8807 1286.8807 Loop time of 31.2822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.690 hours/ns, 31.967 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.723 | 30.723 | 30.723 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.40 Output | 0.00015256 | 0.00015256 | 0.00015256 | 0.0 | 0.00 Modify | 0.36906 | 0.36906 | 0.36906 | 0.0 | 1.18 Other | | 0.06451 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327216.0 ave 327216 max 327216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327216 Ave neighs/atom = 163.60800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.791607623643, Press = -0.72864049228873 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8580.4787 -8580.4787 -8659.7698 -8659.7698 306.86474 306.86474 23663.547 23663.547 1286.8807 1286.8807 107000 -8579.1126 -8579.1126 -8658.8496 -8658.8496 308.59049 308.59049 23671.824 23671.824 1181.392 1181.392 Loop time of 31.8801 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.856 hours/ns, 31.368 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.297 | 31.297 | 31.297 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12888 | 0.12888 | 0.12888 | 0.0 | 0.40 Output | 0.00015422 | 0.00015422 | 0.00015422 | 0.0 | 0.00 Modify | 0.38878 | 0.38878 | 0.38878 | 0.0 | 1.22 Other | | 0.0655 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327542.0 ave 327542 max 327542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327542 Ave neighs/atom = 163.77100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815387333264, Press = -0.128040252189521 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8579.1126 -8579.1126 -8658.8496 -8658.8496 308.59049 308.59049 23671.824 23671.824 1181.392 1181.392 108000 -8577.1813 -8577.1813 -8659.0274 -8659.0274 316.75293 316.75293 23734.183 23734.183 -6099.2504 -6099.2504 Loop time of 31.7478 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.819 hours/ns, 31.498 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.173 | 31.173 | 31.173 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12766 | 0.12766 | 0.12766 | 0.0 | 0.40 Output | 0.00015711 | 0.00015711 | 0.00015711 | 0.0 | 0.00 Modify | 0.38217 | 0.38217 | 0.38217 | 0.0 | 1.20 Other | | 0.06491 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327720.0 ave 327720 max 327720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327720 Ave neighs/atom = 163.86000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.833665312326, Press = -0.726141062600851 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8577.1813 -8577.1813 -8659.0274 -8659.0274 316.75293 316.75293 23734.183 23734.183 -6099.2504 -6099.2504 109000 -8580.2774 -8580.2774 -8660.2027 -8660.2027 309.31902 309.31902 23686.53 23686.53 -1693.2712 -1693.2712 Loop time of 30.5098 on 1 procs for 1000 steps with 2000 atoms Performance: 2.832 ns/day, 8.475 hours/ns, 32.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.958 | 29.958 | 29.958 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.40 Output | 0.00015678 | 0.00015678 | 0.00015678 | 0.0 | 0.00 Modify | 0.36426 | 0.36426 | 0.36426 | 0.0 | 1.19 Other | | 0.0645 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326336.0 ave 326336 max 326336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326336 Ave neighs/atom = 163.16800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.860881705015, Press = -1.1263941201203 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8580.2774 -8580.2774 -8660.2027 -8660.2027 309.31902 309.31902 23686.53 23686.53 -1693.2712 -1693.2712 110000 -8578.478 -8578.478 -8657.9305 -8657.9305 307.48953 307.48953 23666.986 23666.986 1660.5795 1660.5795 Loop time of 31.5082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.752 hours/ns, 31.738 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.929 | 30.929 | 30.929 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.41 Output | 0.00019139 | 0.00019139 | 0.00019139 | 0.0 | 0.00 Modify | 0.38438 | 0.38438 | 0.38438 | 0.0 | 1.22 Other | | 0.06533 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326894.0 ave 326894 max 326894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326894 Ave neighs/atom = 163.44700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885072386286, Press = -1.06574242892943 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8578.478 -8578.478 -8657.9305 -8657.9305 307.48953 307.48953 23666.986 23666.986 1660.5795 1660.5795 111000 -8575.0922 -8575.0922 -8655.7962 -8655.7962 312.33278 312.33278 23694.619 23694.619 -566.81139 -566.81139 Loop time of 31.5481 on 1 procs for 1000 steps with 2000 atoms Performance: 2.739 ns/day, 8.763 hours/ns, 31.698 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.972 | 30.972 | 30.972 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.40 Output | 0.00016951 | 0.00016951 | 0.00016951 | 0.0 | 0.00 Modify | 0.38253 | 0.38253 | 0.38253 | 0.0 | 1.21 Other | | 0.06536 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327500.0 ave 327500 max 327500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327500 Ave neighs/atom = 163.75000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.887642591304, Press = -0.560312793007343 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8575.0922 -8575.0922 -8655.7962 -8655.7962 312.33278 312.33278 23694.619 23694.619 -566.81139 -566.81139 112000 -8579.6775 -8579.6775 -8659.034 -8659.034 307.11782 307.11782 23680.223 23680.223 57.2051 57.2051 Loop time of 31.9662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.880 hours/ns, 31.283 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.379 | 31.379 | 31.379 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.40 Output | 0.00015478 | 0.00015478 | 0.00015478 | 0.0 | 0.00 Modify | 0.39148 | 0.39148 | 0.39148 | 0.0 | 1.22 Other | | 0.06604 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327270.0 ave 327270 max 327270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327270 Ave neighs/atom = 163.63500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904921999426, Press = -0.775373836351163 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8579.6775 -8579.6775 -8659.034 -8659.034 307.11782 307.11782 23680.223 23680.223 57.2051 57.2051 113000 -8578.3501 -8578.3501 -8659.2256 -8659.2256 312.99668 312.99668 23663.643 23663.643 1829.2861 1829.2861 Loop time of 31.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.736 hours/ns, 31.797 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.882 | 30.882 | 30.882 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.41 Output | 0.00015227 | 0.00015227 | 0.00015227 | 0.0 | 0.00 Modify | 0.37499 | 0.37499 | 0.37499 | 0.0 | 1.19 Other | | 0.06461 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327166.0 ave 327166 max 327166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327166 Ave neighs/atom = 163.58300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902730918587, Press = -0.720920836851231 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8578.3501 -8578.3501 -8659.2256 -8659.2256 312.99668 312.99668 23663.643 23663.643 1829.2861 1829.2861 114000 -8581.3832 -8581.3832 -8662.4202 -8662.4202 313.62154 313.62154 23662.441 23662.441 708.69776 708.69776 Loop time of 30.6811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.593 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.132 | 30.132 | 30.132 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12287 | 0.12287 | 0.12287 | 0.0 | 0.40 Output | 0.0001508 | 0.0001508 | 0.0001508 | 0.0 | 0.00 Modify | 0.36178 | 0.36178 | 0.36178 | 0.0 | 1.18 Other | | 0.06453 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327428.0 ave 327428 max 327428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327428 Ave neighs/atom = 163.71400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899358119834, Press = -0.269495474946285 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8581.3832 -8581.3832 -8662.4202 -8662.4202 313.62154 313.62154 23662.441 23662.441 708.69776 708.69776 115000 -8577.2591 -8577.2591 -8660.4665 -8660.4665 322.02122 322.02122 23683.733 23683.733 -1502.0837 -1502.0837 Loop time of 31.2491 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.689 | 30.689 | 30.689 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.40 Output | 0.00019587 | 0.00019587 | 0.00019587 | 0.0 | 0.00 Modify | 0.3701 | 0.3701 | 0.3701 | 0.0 | 1.18 Other | | 0.06464 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327344.0 ave 327344 max 327344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327344 Ave neighs/atom = 163.67200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893498124178, Press = -0.874423826521392 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8577.2591 -8577.2591 -8660.4665 -8660.4665 322.02122 322.02122 23683.733 23683.733 -1502.0837 -1502.0837 116000 -8580.8314 -8580.8314 -8662.25 -8662.25 315.09851 315.09851 23655.517 23655.517 884.18499 884.18499 Loop time of 31.3985 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.722 hours/ns, 31.849 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.831 | 30.831 | 30.831 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.40 Output | 0.00014972 | 0.00014972 | 0.00014972 | 0.0 | 0.00 Modify | 0.37732 | 0.37732 | 0.37732 | 0.0 | 1.20 Other | | 0.06447 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327302.0 ave 327302 max 327302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327302 Ave neighs/atom = 163.65100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871164213544, Press = -0.623019079602941 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8580.8314 -8580.8314 -8662.25 -8662.25 315.09851 315.09851 23655.517 23655.517 884.18499 884.18499 117000 -8580.8974 -8580.8974 -8660.8396 -8660.8396 309.38459 309.38459 23652.821 23652.821 1689.5617 1689.5617 Loop time of 30.972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.287 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.414 | 30.414 | 30.414 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.40 Output | 0.00015243 | 0.00015243 | 0.00015243 | 0.0 | 0.00 Modify | 0.36817 | 0.36817 | 0.36817 | 0.0 | 1.19 Other | | 0.06456 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327484.0 ave 327484 max 327484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327484 Ave neighs/atom = 163.74200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865093696744, Press = -0.237139271435569 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8580.8974 -8580.8974 -8660.8396 -8660.8396 309.38459 309.38459 23652.821 23652.821 1689.5617 1689.5617 118000 -8576.3186 -8576.3186 -8657.1305 -8657.1305 312.75061 312.75061 23690.798 23690.798 -621.27329 -621.27329 Loop time of 31.0826 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.634 hours/ns, 32.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.523 | 30.523 | 30.523 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12461 | 0.12461 | 0.12461 | 0.0 | 0.40 Output | 0.00015684 | 0.00015684 | 0.00015684 | 0.0 | 0.00 Modify | 0.36962 | 0.36962 | 0.36962 | 0.0 | 1.19 Other | | 0.06485 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327764.0 ave 327764 max 327764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327764 Ave neighs/atom = 163.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875959155785, Press = -1.15284689984853 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8576.3186 -8576.3186 -8657.1305 -8657.1305 312.75061 312.75061 23690.798 23690.798 -621.27329 -621.27329 119000 -8579.8561 -8579.8561 -8660.6668 -8660.6668 312.74577 312.74577 23654.411 23654.411 3032.0638 3032.0638 Loop time of 31.385 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.718 hours/ns, 31.862 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.816 | 30.816 | 30.816 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.40 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.37679 | 0.37679 | 0.37679 | 0.0 | 1.20 Other | | 0.06528 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5367.00 ave 5367 max 5367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327092.0 ave 327092 max 327092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327092 Ave neighs/atom = 163.54600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89013727372, Press = -0.402129899444583 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8579.8561 -8579.8561 -8660.6668 -8660.6668 312.74577 312.74577 23654.411 23654.411 3032.0638 3032.0638 120000 -8578.5489 -8578.5489 -8661.19 -8661.19 319.8296 319.8296 23674.033 23674.033 -958.45193 -958.45193 Loop time of 31.3503 on 1 procs for 1000 steps with 2000 atoms Performance: 2.756 ns/day, 8.708 hours/ns, 31.898 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.784 | 30.784 | 30.784 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.41 Output | 0.00015281 | 0.00015281 | 0.00015281 | 0.0 | 0.00 Modify | 0.3732 | 0.3732 | 0.3732 | 0.0 | 1.19 Other | | 0.06508 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327538.0 ave 327538 max 327538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327538 Ave neighs/atom = 163.76900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909921224339, Press = -0.0772756629720602 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8578.5489 -8578.5489 -8661.19 -8661.19 319.8296 319.8296 23674.033 23674.033 -958.45193 -958.45193 121000 -8578.5917 -8578.5917 -8659.0195 -8659.0195 311.2637 311.2637 23706.224 23706.224 -2039.8754 -2039.8754 Loop time of 31.1168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.777 ns/day, 8.644 hours/ns, 32.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.554 | 30.554 | 30.554 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.41 Output | 0.00019563 | 0.00019563 | 0.00019563 | 0.0 | 0.00 Modify | 0.37129 | 0.37129 | 0.37129 | 0.0 | 1.19 Other | | 0.06528 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327368.0 ave 327368 max 327368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327368 Ave neighs/atom = 163.68400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907418804869, Press = -0.888372747541361 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8578.5917 -8578.5917 -8659.0195 -8659.0195 311.2637 311.2637 23706.224 23706.224 -2039.8754 -2039.8754 122000 -8580.8222 -8580.8222 -8660.7313 -8660.7313 309.25621 309.25621 23654.724 23654.724 625.50107 625.50107 Loop time of 31.3634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.755 ns/day, 8.712 hours/ns, 31.884 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.796 | 30.796 | 30.796 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.41 Output | 0.00049859 | 0.00049859 | 0.00049859 | 0.0 | 0.00 Modify | 0.37436 | 0.37436 | 0.37436 | 0.0 | 1.19 Other | | 0.06476 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326652.0 ave 326652 max 326652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326652 Ave neighs/atom = 163.32600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908431887052, Press = -0.818797045483852 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8580.8222 -8580.8222 -8660.7313 -8660.7313 309.25621 309.25621 23654.724 23654.724 625.50107 625.50107 123000 -8579.1899 -8579.1899 -8661.3703 -8661.3703 318.04675 318.04675 23664.089 23664.089 1443.1788 1443.1788 Loop time of 31.9211 on 1 procs for 1000 steps with 2000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.327 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.331 | 31.331 | 31.331 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12991 | 0.12991 | 0.12991 | 0.0 | 0.41 Output | 0.0001553 | 0.0001553 | 0.0001553 | 0.0 | 0.00 Modify | 0.39401 | 0.39401 | 0.39401 | 0.0 | 1.23 Other | | 0.0661 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327666.0 ave 327666 max 327666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327666 Ave neighs/atom = 163.83300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.926376516354, Press = -0.989759128744562 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8579.1899 -8579.1899 -8661.3703 -8661.3703 318.04675 318.04675 23664.089 23664.089 1443.1788 1443.1788 124000 -8574.4232 -8574.4232 -8657.207 -8657.207 320.38219 320.38219 23660.425 23660.425 2061.6994 2061.6994 Loop time of 31.3317 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.703 hours/ns, 31.917 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.772 | 30.772 | 30.772 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.40 Output | 0.000152 | 0.000152 | 0.000152 | 0.0 | 0.00 Modify | 0.36926 | 0.36926 | 0.36926 | 0.0 | 1.18 Other | | 0.06403 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327298.0 ave 327298 max 327298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327298 Ave neighs/atom = 163.64900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.944994188943, Press = 0.506753902951558 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8574.4232 -8574.4232 -8657.207 -8657.207 320.38219 320.38219 23660.425 23660.425 2061.6994 2061.6994 125000 -8580.4509 -8580.4509 -8659.4516 -8659.4516 305.74073 305.74073 23669.82 23669.82 203.3883 203.3883 Loop time of 31.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.183 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.505 | 30.505 | 30.505 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 0.41 Output | 0.00015467 | 0.00015467 | 0.00015467 | 0.0 | 0.00 Modify | 0.3756 | 0.3756 | 0.3756 | 0.0 | 1.21 Other | | 0.06511 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327488.0 ave 327488 max 327488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327488 Ave neighs/atom = 163.74400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.961007539962, Press = -0.731840125006146 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8580.4509 -8580.4509 -8659.4516 -8659.4516 305.74073 305.74073 23669.82 23669.82 203.3883 203.3883 126000 -8578.2804 -8578.2804 -8659.4623 -8659.4623 314.18219 314.18219 23679.567 23679.567 -29.739634 -29.739634 Loop time of 31.4529 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.794 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.879 | 30.879 | 30.879 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.40 Output | 0.00015307 | 0.00015307 | 0.00015307 | 0.0 | 0.00 Modify | 0.38164 | 0.38164 | 0.38164 | 0.0 | 1.21 Other | | 0.06523 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327472.0 ave 327472 max 327472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327472 Ave neighs/atom = 163.73600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.968789230463, Press = -0.737089363950457 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8578.2804 -8578.2804 -8659.4623 -8659.4623 314.18219 314.18219 23679.567 23679.567 -29.739634 -29.739634 127000 -8575.9789 -8575.9789 -8658.5068 -8658.5068 319.39149 319.39149 23674.818 23674.818 390.13722 390.13722 Loop time of 30.9476 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.597 hours/ns, 32.313 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.387 | 30.387 | 30.387 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 0.40 Output | 0.00015438 | 0.00015438 | 0.00015438 | 0.0 | 0.00 Modify | 0.3701 | 0.3701 | 0.3701 | 0.0 | 1.20 Other | | 0.06515 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327124.0 ave 327124 max 327124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327124 Ave neighs/atom = 163.56200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.96907077872, Press = -0.560857415483917 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8575.9789 -8575.9789 -8658.5068 -8658.5068 319.39149 319.39149 23674.818 23674.818 390.13722 390.13722 128000 -8576.5335 -8576.5335 -8658.0932 -8658.0932 315.64461 315.64461 23672.953 23672.953 542.08251 542.08251 Loop time of 31.611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.781 hours/ns, 31.635 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.042 | 31.042 | 31.042 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.40 Output | 0.00015717 | 0.00015717 | 0.00015717 | 0.0 | 0.00 Modify | 0.3776 | 0.3776 | 0.3776 | 0.0 | 1.19 Other | | 0.06472 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327392.0 ave 327392 max 327392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327392 Ave neighs/atom = 163.69600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23669.0869987513 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0