# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088910996914*${_u_distance} variable latticeconst_converted equal 3.031088910996914*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891099691 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions V #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 pair_coeff * * V #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1293284656 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1293284656*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1293284656 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_344724145339_002#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10519.085 -10519.085 -10600 -10600 313.15 313.15 27848.129 27848.129 3103.5073 3103.5073 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 Loop time of 42.8954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.014 ns/day, 11.915 hours/ns, 23.313 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.815 | 42.815 | 42.815 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015198 | 0.015198 | 0.015198 | 0.0 | 0.04 Output | 0.00017588 | 0.00017588 | 0.00017588 | 0.0 | 0.00 Modify | 0.060078 | 0.060078 | 0.060078 | 0.0 | 0.14 Other | | 0.00541 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24802 308.24802 28054.474 28054.474 119.97806 119.97806 Loop time of 43.974 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.741 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.895 | 43.895 | 43.895 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014773 | 0.014773 | 0.014773 | 0.0 | 0.03 Output | 7.6614e-05 | 7.6614e-05 | 7.6614e-05 | 0.0 | 0.00 Modify | 0.059365 | 0.059365 | 0.059365 | 0.0 | 0.13 Other | | 0.005183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222378 ave 222378 max 222378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222378 Ave neighs/atom = 111.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24802 308.24802 28054.474 28054.474 119.97806 119.97806 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70949 308.70949 28079.402 28079.402 -1327.641 -1327.641 Loop time of 44.0664 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.241 hours/ns, 22.693 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.987 | 43.987 | 43.987 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.03 Output | 5.4262e-05 | 5.4262e-05 | 5.4262e-05 | 0.0 | 0.00 Modify | 0.059322 | 0.059322 | 0.059322 | 0.0 | 0.13 Other | | 0.005262 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221838 ave 221838 max 221838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221838 Ave neighs/atom = 110.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70949 308.70949 28079.402 28079.402 -1327.641 -1327.641 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97131 310.97131 28074.124 28074.124 -686.51937 -686.51937 Loop time of 43.9993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.728 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.92 | 43.92 | 43.92 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 0.03 Output | 6.6796e-05 | 6.6796e-05 | 6.6796e-05 | 0.0 | 0.00 Modify | 0.059313 | 0.059313 | 0.059313 | 0.0 | 0.13 Other | | 0.005169 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221510 ave 221510 max 221510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221510 Ave neighs/atom = 110.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97131 310.97131 28074.124 28074.124 -686.51937 -686.51937 5000 -10432.335 -10432.335 -10516.603 -10516.603 326.1258 326.1258 28074.347 28074.347 -781.89771 -781.89771 Loop time of 44.1057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.252 hours/ns, 22.673 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.026 | 44.026 | 44.026 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 0.03 Output | 5.317e-05 | 5.317e-05 | 5.317e-05 | 0.0 | 0.00 Modify | 0.059604 | 0.059604 | 0.059604 | 0.0 | 0.14 Other | | 0.005193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221830 ave 221830 max 221830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221830 Ave neighs/atom = 110.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.269527024175, Press = -211.389839710457 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10432.335 -10432.335 -10516.603 -10516.603 326.1258 326.1258 28074.347 28074.347 -781.89771 -781.89771 6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57816 315.57816 28065.559 28065.559 -312.45779 -312.45779 Loop time of 44.019 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.227 hours/ns, 22.717 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.937 | 43.937 | 43.937 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 0.03 Output | 3.9534e-05 | 3.9534e-05 | 3.9534e-05 | 0.0 | 0.00 Modify | 0.061575 | 0.061575 | 0.061575 | 0.0 | 0.14 Other | | 0.005215 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222022 ave 222022 max 222022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222022 Ave neighs/atom = 111.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.226995161636, Press = -53.6556370759137 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57816 315.57816 28065.559 28065.559 -312.45779 -312.45779 7000 -10434.333 -10434.333 -10509.712 -10509.712 291.72296 291.72296 28012.801 28012.801 2520.5841 2520.5841 Loop time of 44.0296 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.948 | 43.948 | 43.948 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 0.03 Output | 5.0255e-05 | 5.0255e-05 | 5.0255e-05 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.14 Other | | 0.005187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221682 ave 221682 max 221682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221682 Ave neighs/atom = 110.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.824750214893, Press = -31.1038593215128 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10434.333 -10434.333 -10509.712 -10509.712 291.72296 291.72296 28012.801 28012.801 2520.5841 2520.5841 8000 -10434.762 -10434.762 -10513.02 -10513.02 302.8638 302.8638 28019.053 28019.053 1826.6899 1826.6899 Loop time of 43.9863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.218 hours/ns, 22.734 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.905 | 43.905 | 43.905 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 0.03 Output | 5.7268e-05 | 5.7268e-05 | 5.7268e-05 | 0.0 | 0.00 Modify | 0.0617 | 0.0617 | 0.0617 | 0.0 | 0.14 Other | | 0.00522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221590 ave 221590 max 221590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221590 Ave neighs/atom = 110.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.560211052831, Press = 2.23017260540869 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10434.762 -10434.762 -10513.02 -10513.02 302.8638 302.8638 28019.053 28019.053 1826.6899 1826.6899 9000 -10432.771 -10432.771 -10512.384 -10512.384 308.11062 308.11062 28041.755 28041.755 1111.7264 1111.7264 Loop time of 44.0308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.949 | 43.949 | 43.949 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.03 Output | 4.3271e-05 | 4.3271e-05 | 4.3271e-05 | 0.0 | 0.00 Modify | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.14 Other | | 0.005229 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.361984954091, Press = 7.26335626273205 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10432.771 -10432.771 -10512.384 -10512.384 308.11062 308.11062 28041.755 28041.755 1111.7264 1111.7264 10000 -10433.783 -10433.783 -10513.706 -10513.706 309.30796 309.30796 28049.249 28049.249 437.22827 437.22827 Loop time of 43.9743 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.741 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.893 | 43.893 | 43.893 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 0.03 Output | 3.9574e-05 | 3.9574e-05 | 3.9574e-05 | 0.0 | 0.00 Modify | 0.06169 | 0.06169 | 0.06169 | 0.0 | 0.14 Other | | 0.005208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221774 ave 221774 max 221774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221774 Ave neighs/atom = 110.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.441087623867, Press = 7.43358399647128 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10433.783 -10433.783 -10513.706 -10513.706 309.30796 309.30796 28049.249 28049.249 437.22827 437.22827 11000 -10435.269 -10435.269 -10514.953 -10514.953 308.38514 308.38514 28066.249 28066.249 -703.74234 -703.74234 Loop time of 44.0594 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.697 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.978 | 43.978 | 43.978 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 0.03 Output | 5.5545e-05 | 5.5545e-05 | 5.5545e-05 | 0.0 | 0.00 Modify | 0.061734 | 0.061734 | 0.061734 | 0.0 | 0.14 Other | | 0.005206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221862 ave 221862 max 221862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221862 Ave neighs/atom = 110.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.543776317278, Press = 5.9532572991817 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10435.269 -10435.269 -10514.953 -10514.953 308.38514 308.38514 28066.249 28066.249 -703.74234 -703.74234 12000 -10434.93 -10434.93 -10513.07 -10513.07 302.40869 302.40869 28078.902 28078.902 -1179.3198 -1179.3198 Loop time of 44.1528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.265 hours/ns, 22.649 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.071 | 44.071 | 44.071 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01478 | 0.01478 | 0.01478 | 0.0 | 0.03 Output | 3.2921e-05 | 3.2921e-05 | 3.2921e-05 | 0.0 | 0.00 Modify | 0.061663 | 0.061663 | 0.061663 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221858 ave 221858 max 221858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221858 Ave neighs/atom = 110.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.465537998347, Press = 3.47158813009884 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10434.93 -10434.93 -10513.07 -10513.07 302.40869 302.40869 28078.902 28078.902 -1179.3198 -1179.3198 13000 -10434.5 -10434.5 -10517.057 -10517.057 319.50256 319.50256 28082.955 28082.955 -1814.9955 -1814.9955 Loop time of 44.0677 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.241 hours/ns, 22.692 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.986 | 43.986 | 43.986 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 0.03 Output | 3.2451e-05 | 3.2451e-05 | 3.2451e-05 | 0.0 | 0.00 Modify | 0.06168 | 0.06168 | 0.06168 | 0.0 | 0.14 Other | | 0.005231 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221606 ave 221606 max 221606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221606 Ave neighs/atom = 110.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.537212161714, Press = -0.133051611560134 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10434.5 -10434.5 -10517.057 -10517.057 319.50256 319.50256 28082.955 28082.955 -1814.9955 -1814.9955 14000 -10431.84 -10431.84 -10511.66 -10511.66 308.9106 308.9106 28085.507 28085.507 -1413.0946 -1413.0946 Loop time of 44.0224 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.228 hours/ns, 22.716 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.941 | 43.941 | 43.941 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 0.03 Output | 4.7129e-05 | 4.7129e-05 | 4.7129e-05 | 0.0 | 0.00 Modify | 0.061496 | 0.061496 | 0.061496 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221834 ave 221834 max 221834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221834 Ave neighs/atom = 110.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.700234998297, Press = -5.50073421770259 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10431.84 -10431.84 -10511.66 -10511.66 308.9106 308.9106 28085.507 28085.507 -1413.0946 -1413.0946 15000 -10431.823 -10431.823 -10513.796 -10513.796 317.24037 317.24037 28043.262 28043.262 714.88679 714.88679 Loop time of 44.0495 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.236 hours/ns, 22.702 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.968 | 43.968 | 43.968 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.03 Output | 3.149e-05 | 3.149e-05 | 3.149e-05 | 0.0 | 0.00 Modify | 0.061569 | 0.061569 | 0.061569 | 0.0 | 0.14 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221668 ave 221668 max 221668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221668 Ave neighs/atom = 110.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.709565604386, Press = -7.11970723020513 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10431.823 -10431.823 -10513.796 -10513.796 317.24037 317.24037 28043.262 28043.262 714.88679 714.88679 16000 -10432.562 -10432.562 -10515.89 -10515.89 322.48605 322.48605 28021.553 28021.553 1872.8929 1872.8929 Loop time of 43.968 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.744 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.886 | 43.886 | 43.886 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.03 Output | 5.0444e-05 | 5.0444e-05 | 5.0444e-05 | 0.0 | 0.00 Modify | 0.061582 | 0.061582 | 0.061582 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221774 ave 221774 max 221774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221774 Ave neighs/atom = 110.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694721304499, Press = -1.93624788448791 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10432.562 -10432.562 -10515.89 -10515.89 322.48605 322.48605 28021.553 28021.553 1872.8929 1872.8929 17000 -10435.568 -10435.568 -10517.344 -10517.344 316.48172 316.48172 28017.854 28017.854 1818.6561 1818.6561 Loop time of 43.9878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.219 hours/ns, 22.734 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.906 | 43.906 | 43.906 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0148 | 0.0148 | 0.0148 | 0.0 | 0.03 Output | 2.9686e-05 | 2.9686e-05 | 2.9686e-05 | 0.0 | 0.00 Modify | 0.061616 | 0.061616 | 0.061616 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221944 ave 221944 max 221944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221944 Ave neighs/atom = 110.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.758647921189, Press = 1.43682006364347 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10435.568 -10435.568 -10517.344 -10517.344 316.48172 316.48172 28017.854 28017.854 1818.6561 1818.6561 18000 -10432.966 -10432.966 -10514.163 -10514.163 314.24101 314.24101 28035.783 28035.783 1342.4992 1342.4992 Loop time of 44.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.723 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.926 | 43.926 | 43.926 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014715 | 0.014715 | 0.014715 | 0.0 | 0.03 Output | 2.4597e-05 | 2.4597e-05 | 2.4597e-05 | 0.0 | 0.00 Modify | 0.061579 | 0.061579 | 0.061579 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222094 ave 222094 max 222094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222094 Ave neighs/atom = 111.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.608042717, Press = 3.40488917564086 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10432.966 -10432.966 -10514.163 -10514.163 314.24101 314.24101 28035.783 28035.783 1342.4992 1342.4992 19000 -10436.489 -10436.489 -10517.076 -10517.076 311.87994 311.87994 28048.932 28048.932 253.90293 253.90293 Loop time of 44.0453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.235 hours/ns, 22.704 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.964 | 43.964 | 43.964 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 0.03 Output | 4.3161e-05 | 4.3161e-05 | 4.3161e-05 | 0.0 | 0.00 Modify | 0.061567 | 0.061567 | 0.061567 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221966 ave 221966 max 221966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221966 Ave neighs/atom = 110.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.575662701646, Press = 3.95340299532147 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10436.489 -10436.489 -10517.076 -10517.076 311.87994 311.87994 28048.932 28048.932 253.90293 253.90293 20000 -10433.686 -10433.686 -10514.6 -10514.6 313.14474 313.14474 28081.405 28081.405 -1317.0956 -1317.0956 Loop time of 44.1262 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.257 hours/ns, 22.662 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.044 | 44.044 | 44.044 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 0.03 Output | 3.8272e-05 | 3.8272e-05 | 3.8272e-05 | 0.0 | 0.00 Modify | 0.061638 | 0.061638 | 0.061638 | 0.0 | 0.14 Other | | 0.00528 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221966 ave 221966 max 221966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221966 Ave neighs/atom = 110.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.438233580593, Press = 3.10785945217567 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10433.686 -10433.686 -10514.6 -10514.6 313.14474 313.14474 28081.405 28081.405 -1317.0956 -1317.0956 21000 -10438.371 -10438.371 -10517.021 -10517.021 304.38517 304.38517 28115.633 28115.633 -3479.8524 -3479.8524 Loop time of 44.0198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.228 hours/ns, 22.717 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.938 | 43.938 | 43.938 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 0.03 Output | 2.7432e-05 | 2.7432e-05 | 2.7432e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.14 Other | | 0.00523 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221684 ave 221684 max 221684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221684 Ave neighs/atom = 110.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.499111483959, Press = -0.0516103848277956 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10438.371 -10438.371 -10517.021 -10517.021 304.38517 304.38517 28115.633 28115.633 -3479.8524 -3479.8524 22000 -10434.017 -10434.017 -10516.346 -10516.346 318.6201 318.6201 28103.763 28103.763 -2666.95 -2666.95 Loop time of 44.0802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.686 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.998 | 43.998 | 43.998 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 0.03 Output | 4.4423e-05 | 4.4423e-05 | 4.4423e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.14 Other | | 0.005198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221830 ave 221830 max 221830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221830 Ave neighs/atom = 110.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.348597349981, Press = -2.582628241602 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10434.017 -10434.017 -10516.346 -10516.346 318.6201 318.6201 28103.763 28103.763 -2666.95 -2666.95 23000 -10432.909 -10432.909 -10512.79 -10512.79 309.14918 309.14918 28064.78 28064.78 -252.61663 -252.61663 Loop time of 44.1036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.022 | 44.022 | 44.022 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 0.03 Output | 3.6479e-05 | 3.6479e-05 | 3.6479e-05 | 0.0 | 0.00 Modify | 0.061616 | 0.061616 | 0.061616 | 0.0 | 0.14 Other | | 0.005195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221792 ave 221792 max 221792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221792 Ave neighs/atom = 110.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.384551458732, Press = -1.4735696452637 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10432.909 -10432.909 -10512.79 -10512.79 309.14918 309.14918 28064.78 28064.78 -252.61663 -252.61663 24000 -10431.306 -10431.306 -10513.632 -10513.632 318.60893 318.60893 28050.997 28050.997 498.41731 498.41731 Loop time of 43.9839 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.218 hours/ns, 22.736 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.902 | 43.902 | 43.902 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 0.03 Output | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 | 0.0 | 0.00 Modify | 0.061698 | 0.061698 | 0.061698 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221710 ave 221710 max 221710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221710 Ave neighs/atom = 110.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.434802214012, Press = -0.573258138726019 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10431.306 -10431.306 -10513.632 -10513.632 318.60893 318.60893 28050.997 28050.997 498.41731 498.41731 25000 -10434.445 -10434.445 -10515.824 -10515.824 314.94543 314.94543 28031.861 28031.861 1464.6177 1464.6177 Loop time of 44.0658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.693 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.984 | 43.984 | 43.984 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 0.03 Output | 2.2142e-05 | 2.2142e-05 | 2.2142e-05 | 0.0 | 0.00 Modify | 0.061585 | 0.061585 | 0.061585 | 0.0 | 0.14 Other | | 0.005176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221920 ave 221920 max 221920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221920 Ave neighs/atom = 110.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.65046858287, Press = -0.277418892109172 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10434.445 -10434.445 -10515.824 -10515.824 314.94543 314.94543 28031.861 28031.861 1464.6177 1464.6177 26000 -10430.666 -10430.666 -10515.518 -10515.518 328.38409 328.38409 28017.787 28017.787 2386.0145 2386.0145 Loop time of 43.8927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.968 ns/day, 12.192 hours/ns, 22.783 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.811 | 43.811 | 43.811 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014781 | 0.014781 | 0.014781 | 0.0 | 0.03 Output | 3.1199e-05 | 3.1199e-05 | 3.1199e-05 | 0.0 | 0.00 Modify | 0.061686 | 0.061686 | 0.061686 | 0.0 | 0.14 Other | | 0.005196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222074 ave 222074 max 222074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222074 Ave neighs/atom = 111.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.683434935621, Press = 1.85209079305032 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10430.666 -10430.666 -10515.518 -10515.518 328.38409 328.38409 28017.787 28017.787 2386.0145 2386.0145 27000 -10435.033 -10435.033 -10517.33 -10517.33 318.49518 318.49518 28010.584 28010.584 2267.3781 2267.3781 Loop time of 44.0327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.710 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.951 | 43.951 | 43.951 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 0.03 Output | 2.9927e-05 | 2.9927e-05 | 2.9927e-05 | 0.0 | 0.00 Modify | 0.061559 | 0.061559 | 0.061559 | 0.0 | 0.14 Other | | 0.005174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222144 ave 222144 max 222144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222144 Ave neighs/atom = 111.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808134673543, Press = 6.13427605524392 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10435.033 -10435.033 -10517.33 -10517.33 318.49518 318.49518 28010.584 28010.584 2267.3781 2267.3781 28000 -10433.482 -10433.482 -10513.364 -10513.364 309.1533 309.1533 28071.952 28071.952 -815.80292 -815.80292 Loop time of 44.1364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.260 hours/ns, 22.657 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.055 | 44.055 | 44.055 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.14 Other | | 0.005227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222234 ave 222234 max 222234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222234 Ave neighs/atom = 111.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.828917796082, Press = 3.82416677771423 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10433.482 -10433.482 -10513.364 -10513.364 309.1533 309.1533 28071.952 28071.952 -815.80292 -815.80292 29000 -10433.701 -10433.701 -10514.635 -10514.635 313.22388 313.22388 28076.598 28076.598 -967.01569 -967.01569 Loop time of 44.0543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.699 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.973 | 43.973 | 43.973 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 0.03 Output | 2.2211e-05 | 2.2211e-05 | 2.2211e-05 | 0.0 | 0.00 Modify | 0.061628 | 0.061628 | 0.061628 | 0.0 | 0.14 Other | | 0.005201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221914 ave 221914 max 221914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221914 Ave neighs/atom = 110.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837749715812, Press = 1.57612251331049 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10433.701 -10433.701 -10514.635 -10514.635 313.22388 313.22388 28076.598 28076.598 -967.01569 -967.01569 30000 -10433.757 -10433.757 -10515.175 -10515.175 315.09773 315.09773 28079.562 28079.562 -1260.1108 -1260.1108 Loop time of 44.0716 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.99 | 43.99 | 43.99 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 0.03 Output | 3.1499e-05 | 3.1499e-05 | 3.1499e-05 | 0.0 | 0.00 Modify | 0.06153 | 0.06153 | 0.06153 | 0.0 | 0.14 Other | | 0.005182 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221942 ave 221942 max 221942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221942 Ave neighs/atom = 110.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875702191305, Press = 0.16649116663557 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10433.757 -10433.757 -10515.175 -10515.175 315.09773 315.09773 28079.562 28079.562 -1260.1108 -1260.1108 31000 -10436.247 -10436.247 -10515.059 -10515.059 305.01217 305.01217 28065.989 28065.989 -631.18031 -631.18031 Loop time of 44.1161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.254 hours/ns, 22.667 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.034 | 44.034 | 44.034 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 0.03 Output | 3.0287e-05 | 3.0287e-05 | 3.0287e-05 | 0.0 | 0.00 Modify | 0.061599 | 0.061599 | 0.061599 | 0.0 | 0.14 Other | | 0.005199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221864 ave 221864 max 221864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221864 Ave neighs/atom = 110.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.764102029672, Press = -1.33789528982972 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10436.247 -10436.247 -10515.059 -10515.059 305.01217 305.01217 28065.989 28065.989 -631.18031 -631.18031 32000 -10432.165 -10432.165 -10514.383 -10514.383 318.19304 318.19304 28033.106 28033.106 1411.4572 1411.4572 Loop time of 43.9683 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.744 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.887 | 43.887 | 43.887 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014753 | 0.014753 | 0.014753 | 0.0 | 0.03 Output | 2.9766e-05 | 2.9766e-05 | 2.9766e-05 | 0.0 | 0.00 Modify | 0.06155 | 0.06155 | 0.06155 | 0.0 | 0.14 Other | | 0.005206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221828 ave 221828 max 221828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221828 Ave neighs/atom = 110.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762295096262, Press = -2.02023933491533 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10432.165 -10432.165 -10514.383 -10514.383 318.19304 318.19304 28033.106 28033.106 1411.4572 1411.4572 33000 -10435.169 -10435.169 -10517.55 -10517.55 318.82399 318.82399 28004.096 28004.096 2691.6293 2691.6293 Loop time of 44.03 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.948 | 43.948 | 43.948 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 0.03 Output | 2.2001e-05 | 2.2001e-05 | 2.2001e-05 | 0.0 | 0.00 Modify | 0.061613 | 0.061613 | 0.061613 | 0.0 | 0.14 Other | | 0.005204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221956 ave 221956 max 221956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221956 Ave neighs/atom = 110.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8092944505, Press = -0.0326217610724166 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10435.169 -10435.169 -10517.55 -10517.55 318.82399 318.82399 28004.096 28004.096 2691.6293 2691.6293 34000 -10437.029 -10437.029 -10516.18 -10516.18 306.32253 306.32253 28031.218 28031.218 1246.0831 1246.0831 Loop time of 44.0952 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.249 hours/ns, 22.678 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.013 | 44.013 | 44.013 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.03 Output | 3.3363e-05 | 3.3363e-05 | 3.3363e-05 | 0.0 | 0.00 Modify | 0.061671 | 0.061671 | 0.061671 | 0.0 | 0.14 Other | | 0.005262 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222222 ave 222222 max 222222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222222 Ave neighs/atom = 111.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.826516090032, Press = 1.14846019468485 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10437.029 -10437.029 -10516.18 -10516.18 306.32253 306.32253 28031.218 28031.218 1246.0831 1246.0831 35000 -10432.564 -10432.564 -10514.083 -10514.083 315.48828 315.48828 28053.536 28053.536 169.04461 169.04461 Loop time of 44.0989 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.250 hours/ns, 22.676 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.017 | 44.017 | 44.017 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 0.03 Output | 2.9035e-05 | 2.9035e-05 | 2.9035e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.14 Other | | 0.005208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222060 ave 222060 max 222060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222060 Ave neighs/atom = 111.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.770679846679, Press = 1.75153044446769 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10432.564 -10432.564 -10514.083 -10514.083 315.48828 315.48828 28053.536 28053.536 169.04461 169.04461 36000 -10435.824 -10435.824 -10517.637 -10517.637 316.62303 316.62303 28073.784 28073.784 -1211.985 -1211.985 Loop time of 44.1167 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.035 | 44.035 | 44.035 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014768 | 0.014768 | 0.014768 | 0.0 | 0.03 Output | 2.1961e-05 | 2.1961e-05 | 2.1961e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.14 Other | | 0.005175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221830 ave 221830 max 221830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221830 Ave neighs/atom = 110.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.752720201045, Press = 1.71054947311193 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10435.824 -10435.824 -10517.637 -10517.637 316.62303 316.62303 28073.784 28073.784 -1211.985 -1211.985 37000 -10431.04 -10431.04 -10513.229 -10513.229 318.07884 318.07884 28115.285 28115.285 -3026.5254 -3026.5254 Loop time of 44.0335 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.710 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.952 | 43.952 | 43.952 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.14 Other | | 0.005195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221984 ave 221984 max 221984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221984 Ave neighs/atom = 110.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.754083415851, Press = 1.15510198315595 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10431.04 -10431.04 -10513.229 -10513.229 318.07884 318.07884 28115.285 28115.285 -3026.5254 -3026.5254 38000 -10435.385 -10435.385 -10515.415 -10515.415 309.72623 309.72623 28113.078 28113.078 -3185.1638 -3185.1638 Loop time of 43.9063 on 1 procs for 1000 steps with 2000 atoms Performance: 1.968 ns/day, 12.196 hours/ns, 22.776 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.825 | 43.825 | 43.825 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 0.03 Output | 3.0017e-05 | 3.0017e-05 | 3.0017e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.14 Other | | 0.005218 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221598 ave 221598 max 221598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221598 Ave neighs/atom = 110.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837093425775, Press = -1.03599429027266 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10435.385 -10435.385 -10515.415 -10515.415 309.72623 309.72623 28113.078 28113.078 -3185.1638 -3185.1638 39000 -10434.525 -10434.525 -10514.779 -10514.779 310.58796 310.58796 28060.365 28060.365 -153.85545 -153.85545 Loop time of 44.0039 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.223 hours/ns, 22.725 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.922 | 43.922 | 43.922 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 0.03 Output | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 | 0.0 | 0.00 Modify | 0.061632 | 0.061632 | 0.061632 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221796 ave 221796 max 221796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221796 Ave neighs/atom = 110.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851063905628, Press = -0.264476560405712 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10434.525 -10434.525 -10514.779 -10514.779 310.58796 310.58796 28060.365 28060.365 -153.85545 -153.85545 40000 -10434.297 -10434.297 -10515.002 -10515.002 312.33553 312.33553 28052.917 28052.917 123.49139 123.49139 Loop time of 44.1273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.662 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.046 | 44.046 | 44.046 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 2.2131e-05 | 2.2131e-05 | 2.2131e-05 | 0.0 | 0.00 Modify | 0.061611 | 0.061611 | 0.061611 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221894 ave 221894 max 221894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221894 Ave neighs/atom = 110.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862298401459, Press = -0.233499590114823 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10434.297 -10434.297 -10515.002 -10515.002 312.33553 312.33553 28052.917 28052.917 123.49139 123.49139 41000 -10436.497 -10436.497 -10514.452 -10514.452 301.69522 301.69522 28032.44 28032.44 1223.406 1223.406 Loop time of 44.0563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.238 hours/ns, 22.698 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.975 | 43.975 | 43.975 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 0.03 Output | 3.0608e-05 | 3.0608e-05 | 3.0608e-05 | 0.0 | 0.00 Modify | 0.06162 | 0.06162 | 0.06162 | 0.0 | 0.14 Other | | 0.005223 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221904 ave 221904 max 221904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221904 Ave neighs/atom = 110.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.811209447727, Press = 0.37186588646396 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10436.497 -10436.497 -10514.452 -10514.452 301.69522 301.69522 28032.44 28032.44 1223.406 1223.406 42000 -10433.621 -10433.621 -10515.921 -10515.921 318.51284 318.51284 28023.714 28023.714 1660.1095 1660.1095 Loop time of 44.0002 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.727 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.919 | 43.919 | 43.919 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.03 Output | 2.9947e-05 | 2.9947e-05 | 2.9947e-05 | 0.0 | 0.00 Modify | 0.061598 | 0.061598 | 0.061598 | 0.0 | 0.14 Other | | 0.005182 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221928 ave 221928 max 221928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221928 Ave neighs/atom = 110.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816217254233, Press = 1.37367091942881 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10433.621 -10433.621 -10515.921 -10515.921 318.51284 318.51284 28023.714 28023.714 1660.1095 1660.1095 43000 -10432.442 -10432.442 -10513.122 -10513.122 312.23968 312.23968 28035.373 28035.373 1352.104 1352.104 Loop time of 44.0299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.948 | 43.948 | 43.948 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 0.03 Output | 2.9215e-05 | 2.9215e-05 | 2.9215e-05 | 0.0 | 0.00 Modify | 0.061618 | 0.061618 | 0.061618 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221896 ave 221896 max 221896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221896 Ave neighs/atom = 110.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846553358146, Press = 2.78265818597092 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10432.442 -10432.442 -10513.122 -10513.122 312.23968 312.23968 28035.373 28035.373 1352.104 1352.104 44000 -10430.491 -10430.491 -10513.135 -10513.135 319.84013 319.84013 28076.99 28076.99 -799.46691 -799.46691 Loop time of 44.023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.229 hours/ns, 22.715 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.941 | 43.941 | 43.941 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014793 | 0.014793 | 0.014793 | 0.0 | 0.03 Output | 2.2984e-05 | 2.2984e-05 | 2.2984e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.14 Other | | 0.005208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221886 ave 221886 max 221886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221886 Ave neighs/atom = 110.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867763274462, Press = 2.27615013632503 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10430.491 -10430.491 -10513.135 -10513.135 319.84013 319.84013 28076.99 28076.99 -799.46691 -799.46691 45000 -10431.852 -10431.852 -10513.925 -10513.925 317.63018 317.63018 28097.864 28097.864 -2031.2457 -2031.2457 Loop time of 43.9727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.741 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.891 | 43.891 | 43.891 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 0.03 Output | 3.0738e-05 | 3.0738e-05 | 3.0738e-05 | 0.0 | 0.00 Modify | 0.061577 | 0.061577 | 0.061577 | 0.0 | 0.14 Other | | 0.005178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221814 ave 221814 max 221814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221814 Ave neighs/atom = 110.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.920219299085, Press = 0.95251684863736 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10431.852 -10431.852 -10513.925 -10513.925 317.63018 317.63018 28097.864 28097.864 -2031.2457 -2031.2457 46000 -10434.447 -10434.447 -10514.302 -10514.302 309.04409 309.04409 28089.404 28089.404 -1740.7095 -1740.7095 Loop time of 43.9803 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.217 hours/ns, 22.737 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.899 | 43.899 | 43.899 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 0.03 Output | 3.0106e-05 | 3.0106e-05 | 3.0106e-05 | 0.0 | 0.00 Modify | 0.061489 | 0.061489 | 0.061489 | 0.0 | 0.14 Other | | 0.005195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221712 ave 221712 max 221712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221712 Ave neighs/atom = 110.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896524043483, Press = -0.0290788119810756 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10434.447 -10434.447 -10514.302 -10514.302 309.04409 309.04409 28089.404 28089.404 -1740.7095 -1740.7095 47000 -10436.868 -10436.868 -10516.98 -10516.98 310.04238 310.04238 28069.3 28069.3 -935.49452 -935.49452 Loop time of 44.1114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.253 hours/ns, 22.670 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.03 | 44.03 | 44.03 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014773 | 0.014773 | 0.014773 | 0.0 | 0.03 Output | 2.7763e-05 | 2.7763e-05 | 2.7763e-05 | 0.0 | 0.00 Modify | 0.061677 | 0.061677 | 0.061677 | 0.0 | 0.14 Other | | 0.005224 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221820 ave 221820 max 221820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221820 Ave neighs/atom = 110.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901258426596, Press = -0.534483982368942 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10436.868 -10436.868 -10516.98 -10516.98 310.04238 310.04238 28069.3 28069.3 -935.49452 -935.49452 48000 -10433.608 -10433.608 -10512.638 -10512.638 305.85558 305.85558 28044.557 28044.557 935.54405 935.54405 Loop time of 44.0575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.238 hours/ns, 22.698 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.976 | 43.976 | 43.976 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 0.03 Output | 2.2112e-05 | 2.2112e-05 | 2.2112e-05 | 0.0 | 0.00 Modify | 0.061573 | 0.061573 | 0.061573 | 0.0 | 0.14 Other | | 0.005196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221810 ave 221810 max 221810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221810 Ave neighs/atom = 110.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8370752991, Press = -0.541235327959582 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10433.608 -10433.608 -10512.638 -10512.638 305.85558 305.85558 28044.557 28044.557 935.54405 935.54405 49000 -10438.24 -10438.24 -10517.401 -10517.401 306.36057 306.36057 27985.849 27985.849 3485.8835 3485.8835 Loop time of 44.1172 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.036 | 44.036 | 44.036 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01478 | 0.01478 | 0.01478 | 0.0 | 0.03 Output | 3.0557e-05 | 3.0557e-05 | 3.0557e-05 | 0.0 | 0.00 Modify | 0.061536 | 0.061536 | 0.061536 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221718 ave 221718 max 221718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221718 Ave neighs/atom = 110.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822691522953, Press = -0.140084232475812 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10438.24 -10438.24 -10517.401 -10517.401 306.36057 306.36057 27985.849 27985.849 3485.8835 3485.8835 50000 -10432.565 -10432.565 -10513.759 -10513.759 314.22851 314.22851 27983.306 27983.306 4065.1281 4065.1281 Loop time of 44.0589 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.697 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.977 | 43.977 | 43.977 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.03 Output | 2.9496e-05 | 2.9496e-05 | 2.9496e-05 | 0.0 | 0.00 Modify | 0.061594 | 0.061594 | 0.061594 | 0.0 | 0.14 Other | | 0.005176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222212 ave 222212 max 222212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222212 Ave neighs/atom = 111.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788700159535, Press = 1.76755589913619 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10432.565 -10432.565 -10513.759 -10513.759 314.22851 314.22851 27983.306 27983.306 4065.1281 4065.1281 51000 -10433.917 -10433.917 -10514.574 -10514.574 312.14844 312.14844 28039.354 28039.354 1049.1601 1049.1601 Loop time of 44.0255 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.229 hours/ns, 22.714 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.944 | 43.944 | 43.944 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 2.2152e-05 | 2.2152e-05 | 2.2152e-05 | 0.0 | 0.00 Modify | 0.061554 | 0.061554 | 0.061554 | 0.0 | 0.14 Other | | 0.005178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222022 ave 222022 max 222022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222022 Ave neighs/atom = 111.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827959964139, Press = 1.53135154818298 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10433.917 -10433.917 -10514.574 -10514.574 312.14844 312.14844 28039.354 28039.354 1049.1601 1049.1601 52000 -10433.63 -10433.63 -10514.333 -10514.333 312.32753 312.32753 28065.265 28065.265 -573.66208 -573.66208 Loop time of 44.0836 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.684 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.002 | 44.002 | 44.002 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 0.03 Output | 5.3862e-05 | 5.3862e-05 | 5.3862e-05 | 0.0 | 0.00 Modify | 0.061643 | 0.061643 | 0.061643 | 0.0 | 0.14 Other | | 0.005191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221936 ave 221936 max 221936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221936 Ave neighs/atom = 110.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788044297834, Press = 1.47141902058781 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10433.63 -10433.63 -10514.333 -10514.333 312.32753 312.32753 28065.265 28065.265 -573.66208 -573.66208 53000 -10437.868 -10437.868 -10516.735 -10516.735 305.22241 305.22241 28078.413 28078.413 -1484.7042 -1484.7042 Loop time of 44.1003 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.250 hours/ns, 22.676 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.019 | 44.019 | 44.019 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 0.03 Output | 2.9586e-05 | 2.9586e-05 | 2.9586e-05 | 0.0 | 0.00 Modify | 0.061622 | 0.061622 | 0.061622 | 0.0 | 0.14 Other | | 0.005208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221716 ave 221716 max 221716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221716 Ave neighs/atom = 110.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787356661135, Press = 1.02341855904612 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10437.868 -10437.868 -10516.735 -10516.735 305.22241 305.22241 28078.413 28078.413 -1484.7042 -1484.7042 54000 -10433.197 -10433.197 -10514.192 -10514.192 313.46193 313.46193 28096.724 28096.724 -2264.8587 -2264.8587 Loop time of 44.0913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.248 hours/ns, 22.680 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.01 | 44.01 | 44.01 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 0.03 Output | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 | 0.0 | 0.00 Modify | 0.061608 | 0.061608 | 0.061608 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221830 ave 221830 max 221830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221830 Ave neighs/atom = 110.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771432470673, Press = 0.475278120512777 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10433.197 -10433.197 -10514.192 -10514.192 313.46193 313.46193 28096.724 28096.724 -2264.8587 -2264.8587 55000 -10434.029 -10434.029 -10513.738 -10513.738 308.48349 308.48349 28092.236 28092.236 -1988.2325 -1988.2325 Loop time of 43.9247 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.201 hours/ns, 22.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.843 | 43.843 | 43.843 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.03 Output | 2.4336e-05 | 2.4336e-05 | 2.4336e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221508 ave 221508 max 221508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221508 Ave neighs/atom = 110.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769111586523, Press = -0.562321793533256 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10434.029 -10434.029 -10513.738 -10513.738 308.48349 308.48349 28092.236 28092.236 -1988.2325 -1988.2325 56000 -10432.24 -10432.24 -10513.214 -10513.214 313.37798 313.37798 28055.269 28055.269 198.36913 198.36913 Loop time of 44.0373 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.708 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.956 | 43.956 | 43.956 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 0.03 Output | 3.0297e-05 | 3.0297e-05 | 3.0297e-05 | 0.0 | 0.00 Modify | 0.061565 | 0.061565 | 0.061565 | 0.0 | 0.14 Other | | 0.005198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221476 ave 221476 max 221476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221476 Ave neighs/atom = 110.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774147953428, Press = -1.25720281526371 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10432.24 -10432.24 -10513.214 -10513.214 313.37798 313.37798 28055.269 28055.269 198.36913 198.36913 57000 -10434.293 -10434.293 -10516.119 -10516.119 316.673 316.673 28036.684 28036.684 825.21318 825.21318 Loop time of 44.0882 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.247 hours/ns, 22.682 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.007 | 44.007 | 44.007 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014751 | 0.014751 | 0.014751 | 0.0 | 0.03 Output | 3.0077e-05 | 3.0077e-05 | 3.0077e-05 | 0.0 | 0.00 Modify | 0.06153 | 0.06153 | 0.06153 | 0.0 | 0.14 Other | | 0.005188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221604 ave 221604 max 221604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221604 Ave neighs/atom = 110.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741684200709, Press = -0.123921063051798 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10434.293 -10434.293 -10516.119 -10516.119 316.673 316.673 28036.684 28036.684 825.21318 825.21318 58000 -10431.982 -10431.982 -10514.079 -10514.079 317.72451 317.72451 28046.541 28046.541 669.11376 669.11376 Loop time of 44.0803 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.686 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.999 | 43.999 | 43.999 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 0.03 Output | 3.157e-05 | 3.157e-05 | 3.157e-05 | 0.0 | 0.00 Modify | 0.06153 | 0.06153 | 0.06153 | 0.0 | 0.14 Other | | 0.005239 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221876 ave 221876 max 221876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221876 Ave neighs/atom = 110.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.705328774805, Press = 0.633491309948642 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10431.982 -10431.982 -10514.079 -10514.079 317.72451 317.72451 28046.541 28046.541 669.11376 669.11376 59000 -10435.334 -10435.334 -10516.099 -10516.099 312.5695 312.5695 28048.332 28048.332 359.75332 359.75332 Loop time of 44.0318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.95 | 43.95 | 43.95 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 0.03 Output | 2.1961e-05 | 2.1961e-05 | 2.1961e-05 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.14 Other | | 0.005218 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221968 ave 221968 max 221968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221968 Ave neighs/atom = 110.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.714670201159, Press = 1.02095995566233 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10435.334 -10435.334 -10516.099 -10516.099 312.5695 312.5695 28048.332 28048.332 359.75332 359.75332 60000 -10432.982 -10432.982 -10514.1 -10514.1 313.93745 313.93745 28065.665 28065.665 -466.4852 -466.4852 Loop time of 43.9805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.217 hours/ns, 22.737 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.899 | 43.899 | 43.899 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 0.03 Output | 3.0207e-05 | 3.0207e-05 | 3.0207e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.14 Other | | 0.005196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221828 ave 221828 max 221828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221828 Ave neighs/atom = 110.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.697117962746, Press = 1.01136696567343 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10432.982 -10432.982 -10514.1 -10514.1 313.93745 313.93745 28065.665 28065.665 -466.4852 -466.4852 61000 -10432.214 -10432.214 -10514.768 -10514.768 319.49448 319.49448 28081.501 28081.501 -1402.023 -1402.023 Loop time of 44.0118 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.226 hours/ns, 22.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.93 | 43.93 | 43.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 0.03 Output | 3.1669e-05 | 3.1669e-05 | 3.1669e-05 | 0.0 | 0.00 Modify | 0.061577 | 0.061577 | 0.061577 | 0.0 | 0.14 Other | | 0.005198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221754 ave 221754 max 221754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221754 Ave neighs/atom = 110.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.681445746449, Press = 0.805034901672131 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10432.214 -10432.214 -10514.768 -10514.768 319.49448 319.49448 28081.501 28081.501 -1402.023 -1402.023 62000 -10435.593 -10435.593 -10516.474 -10516.474 313.01735 313.01735 28088.129 28088.129 -1983.4498 -1983.4498 Loop time of 43.9618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.747 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.88 | 43.88 | 43.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 0.03 Output | 2.7752e-05 | 2.7752e-05 | 2.7752e-05 | 0.0 | 0.00 Modify | 0.061632 | 0.061632 | 0.061632 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221740 ave 221740 max 221740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221740 Ave neighs/atom = 110.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.67276084431, Press = 0.29855126604216 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10435.593 -10435.593 -10516.474 -10516.474 313.01735 313.01735 28088.129 28088.129 -1983.4498 -1983.4498 63000 -10435.692 -10435.692 -10515.345 -10515.345 308.26311 308.26311 28073.189 28073.189 -990.46224 -990.46224 Loop time of 43.9921 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.220 hours/ns, 22.731 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.911 | 43.911 | 43.911 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 0.03 Output | 2.1891e-05 | 2.1891e-05 | 2.1891e-05 | 0.0 | 0.00 Modify | 0.06145 | 0.06145 | 0.06145 | 0.0 | 0.14 Other | | 0.005178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221832 ave 221832 max 221832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221832 Ave neighs/atom = 110.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.712012670141, Press = -0.484474808182415 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10435.692 -10435.692 -10515.345 -10515.345 308.26311 308.26311 28073.189 28073.189 -990.46224 -990.46224 64000 -10432.294 -10432.294 -10514.398 -10514.398 317.75245 317.75245 28051.518 28051.518 239.50854 239.50854 Loop time of 43.9246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.201 hours/ns, 22.766 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.843 | 43.843 | 43.843 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 0.03 Output | 3.0598e-05 | 3.0598e-05 | 3.0598e-05 | 0.0 | 0.00 Modify | 0.06147 | 0.06147 | 0.06147 | 0.0 | 0.14 Other | | 0.005206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221884 ave 221884 max 221884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221884 Ave neighs/atom = 110.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.727663488021, Press = -0.482877246624875 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10432.294 -10432.294 -10514.398 -10514.398 317.75245 317.75245 28051.518 28051.518 239.50854 239.50854 65000 -10432.602 -10432.602 -10513.757 -10513.757 314.08034 314.08034 28022.423 28022.423 1973.412 1973.412 Loop time of 43.8889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.191 hours/ns, 22.785 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.807 | 43.807 | 43.807 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014798 | 0.014798 | 0.014798 | 0.0 | 0.03 Output | 2.9415e-05 | 2.9415e-05 | 2.9415e-05 | 0.0 | 0.00 Modify | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.14 Other | | 0.005186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221784 ave 221784 max 221784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221784 Ave neighs/atom = 110.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790889587481, Press = 0.0901337478293777 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10432.602 -10432.602 -10513.757 -10513.757 314.08034 314.08034 28022.423 28022.423 1973.412 1973.412 66000 -10432.325 -10432.325 -10515.301 -10515.301 321.12733 321.12733 28031.014 28031.014 1484.1696 1484.1696 Loop time of 43.9524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.871 | 43.871 | 43.871 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.03 Output | 2.5788e-05 | 2.5788e-05 | 2.5788e-05 | 0.0 | 0.00 Modify | 0.06154 | 0.06154 | 0.06154 | 0.0 | 0.14 Other | | 0.005171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221952 ave 221952 max 221952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221952 Ave neighs/atom = 110.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.814544519092, Press = 0.757036761557255 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10432.325 -10432.325 -10515.301 -10515.301 321.12733 321.12733 28031.014 28031.014 1484.1696 1484.1696 67000 -10433.957 -10433.957 -10515.609 -10515.609 316.00484 316.00484 28044.958 28044.958 616.68175 616.68175 Loop time of 44.0113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.225 hours/ns, 22.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.93 | 43.93 | 43.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 | 0.0 | 0.00 Modify | 0.061459 | 0.061459 | 0.061459 | 0.0 | 0.14 Other | | 0.005191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222044 ave 222044 max 222044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222044 Ave neighs/atom = 111.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827733893319, Press = 0.729275060909923 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10433.957 -10433.957 -10515.609 -10515.609 316.00484 316.00484 28044.958 28044.958 616.68175 616.68175 68000 -10435.109 -10435.109 -10515.065 -10515.065 309.43682 309.43682 28051.892 28051.892 217.10785 217.10785 Loop time of 44.037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.708 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.956 | 43.956 | 43.956 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 0.03 Output | 3.0667e-05 | 3.0667e-05 | 3.0667e-05 | 0.0 | 0.00 Modify | 0.061482 | 0.061482 | 0.061482 | 0.0 | 0.14 Other | | 0.005191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222048 ave 222048 max 222048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222048 Ave neighs/atom = 111.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.789935499202, Press = 0.742305451798133 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10435.109 -10435.109 -10515.065 -10515.065 309.43682 309.43682 28051.892 28051.892 217.10785 217.10785 69000 -10434.437 -10434.437 -10513.975 -10513.975 307.81677 307.81677 28069.013 28069.013 -668.8263 -668.8263 Loop time of 43.9442 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.207 hours/ns, 22.756 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.863 | 43.863 | 43.863 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 0.03 Output | 2.9505e-05 | 2.9505e-05 | 2.9505e-05 | 0.0 | 0.00 Modify | 0.061562 | 0.061562 | 0.061562 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221906 ave 221906 max 221906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221906 Ave neighs/atom = 110.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.795960075317, Press = 0.791508998003669 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10434.437 -10434.437 -10513.975 -10513.975 307.81677 307.81677 28069.013 28069.013 -668.8263 -668.8263 70000 -10435.517 -10435.517 -10516.126 -10516.126 311.96614 311.96614 28105.199 28105.199 -2647.5805 -2647.5805 Loop time of 44.0049 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.725 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.923 | 43.923 | 43.923 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 0.03 Output | 2.1922e-05 | 2.1922e-05 | 2.1922e-05 | 0.0 | 0.00 Modify | 0.061445 | 0.061445 | 0.061445 | 0.0 | 0.14 Other | | 0.005183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221698 ave 221698 max 221698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221698 Ave neighs/atom = 110.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744450442052, Press = 0.294677190022755 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10435.517 -10435.517 -10516.126 -10516.126 311.96614 311.96614 28105.199 28105.199 -2647.5805 -2647.5805 71000 -10432.041 -10432.041 -10514.752 -10514.752 320.10167 320.10167 28099.62 28099.62 -2253.8574 -2253.8574 Loop time of 43.9995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.728 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.918 | 43.918 | 43.918 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 0.03 Output | 3.4365e-05 | 3.4365e-05 | 3.4365e-05 | 0.0 | 0.00 Modify | 0.061553 | 0.061553 | 0.061553 | 0.0 | 0.14 Other | | 0.005212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221800 ave 221800 max 221800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221800 Ave neighs/atom = 110.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.727271687893, Press = -0.392256171496577 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10432.041 -10432.041 -10514.752 -10514.752 320.10167 320.10167 28099.62 28099.62 -2253.8574 -2253.8574 72000 -10433.477 -10433.477 -10514.931 -10514.931 315.23634 315.23634 28057.985 28057.985 -142.76271 -142.76271 Loop time of 44.0569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.238 hours/ns, 22.698 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.975 | 43.975 | 43.975 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 0.03 Output | 3.0146e-05 | 3.0146e-05 | 3.0146e-05 | 0.0 | 0.00 Modify | 0.061469 | 0.061469 | 0.061469 | 0.0 | 0.14 Other | | 0.005196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221734 ave 221734 max 221734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221734 Ave neighs/atom = 110.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.719092387757, Press = -0.41689820997406 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10433.477 -10433.477 -10514.931 -10514.931 315.23634 315.23634 28057.985 28057.985 -142.76271 -142.76271 73000 -10432.313 -10432.313 -10513.254 -10513.254 313.25005 313.25005 28043.034 28043.034 770.85866 770.85866 Loop time of 44.0661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.241 hours/ns, 22.693 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.985 | 43.985 | 43.985 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 2.8093e-05 | 2.8093e-05 | 2.8093e-05 | 0.0 | 0.00 Modify | 0.061537 | 0.061537 | 0.061537 | 0.0 | 0.14 Other | | 0.005188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221806 ave 221806 max 221806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221806 Ave neighs/atom = 110.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.716100328176, Press = 0.0980751497980676 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10432.313 -10432.313 -10513.254 -10513.254 313.25005 313.25005 28043.034 28043.034 770.85866 770.85866 74000 -10437.02 -10437.02 -10516.373 -10516.373 307.10497 307.10497 28040.909 28040.909 609.52065 609.52065 Loop time of 44.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.948 | 43.948 | 43.948 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014746 | 0.014746 | 0.014746 | 0.0 | 0.03 Output | 2.7382e-05 | 2.7382e-05 | 2.7382e-05 | 0.0 | 0.00 Modify | 0.061638 | 0.061638 | 0.061638 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221630 ave 221630 max 221630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221630 Ave neighs/atom = 110.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694192895329, Press = 0.544489697731608 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10437.02 -10437.02 -10516.373 -10516.373 307.10497 307.10497 28040.909 28040.909 609.52065 609.52065 75000 -10432.528 -10432.528 -10515.835 -10515.835 322.40404 322.40404 28058.399 28058.399 -198.89786 -198.89786 Loop time of 44.1319 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.05 | 44.05 | 44.05 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014789 | 0.014789 | 0.014789 | 0.0 | 0.03 Output | 4.4604e-05 | 4.4604e-05 | 4.4604e-05 | 0.0 | 0.00 Modify | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.14 Other | | 0.005229 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221964 ave 221964 max 221964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221964 Ave neighs/atom = 110.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694672747002, Press = 0.630274855750103 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10432.528 -10432.528 -10515.835 -10515.835 322.40404 322.40404 28058.399 28058.399 -198.89786 -198.89786 76000 -10432.649 -10432.649 -10514.234 -10514.234 315.7406 315.7406 28068.301 28068.301 -721.51893 -721.51893 Loop time of 44.1339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.658 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.052 | 44.052 | 44.052 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 0.03 Output | 4.3311e-05 | 4.3311e-05 | 4.3311e-05 | 0.0 | 0.00 Modify | 0.061775 | 0.061775 | 0.061775 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221974 ave 221974 max 221974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221974 Ave neighs/atom = 110.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.703029605677, Press = 0.608902072323304 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10432.649 -10432.649 -10514.234 -10514.234 315.7406 315.7406 28068.301 28068.301 -721.51893 -721.51893 77000 -10436.491 -10436.491 -10516.368 -10516.368 309.12947 309.12947 28072.327 28072.327 -1137.4555 -1137.4555 Loop time of 43.9935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.220 hours/ns, 22.731 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.912 | 43.912 | 43.912 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.03 Output | 2.668e-05 | 2.668e-05 | 2.668e-05 | 0.0 | 0.00 Modify | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.14 Other | | 0.005198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221676 ave 221676 max 221676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221676 Ave neighs/atom = 110.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.742140366347, Press = 0.166281640814649 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10436.491 -10436.491 -10516.368 -10516.368 309.12947 309.12947 28072.327 28072.327 -1137.4555 -1137.4555 78000 -10432.89 -10432.89 -10511.554 -10511.554 304.43837 304.43837 28083.671 28083.671 -1373.2085 -1373.2085 Loop time of 44.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.991 | 43.991 | 43.991 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 0.03 Output | 2.8274e-05 | 2.8274e-05 | 2.8274e-05 | 0.0 | 0.00 Modify | 0.061615 | 0.061615 | 0.061615 | 0.0 | 0.14 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221728 ave 221728 max 221728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221728 Ave neighs/atom = 110.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.732778044765, Press = -0.308144644830341 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10432.89 -10432.89 -10511.554 -10511.554 304.43837 304.43837 28083.671 28083.671 -1373.2085 -1373.2085 79000 -10436.642 -10436.642 -10516.134 -10516.134 307.64192 307.64192 28050.248 28050.248 81.751392 81.751392 Loop time of 44.0695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.242 hours/ns, 22.691 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.988 | 43.988 | 43.988 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 0.03 Output | 2.648e-05 | 2.648e-05 | 2.648e-05 | 0.0 | 0.00 Modify | 0.061647 | 0.061647 | 0.061647 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221566 ave 221566 max 221566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221566 Ave neighs/atom = 110.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.710962115414, Press = -0.619930613573429 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10436.642 -10436.642 -10516.134 -10516.134 307.64192 307.64192 28050.248 28050.248 81.751392 81.751392 80000 -10432.323 -10432.323 -10515.387 -10515.387 321.46646 321.46646 28026.183 28026.183 1479.0126 1479.0126 Loop time of 44.0768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.244 hours/ns, 22.688 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.995 | 43.995 | 43.995 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 0.03 Output | 4.3693e-05 | 4.3693e-05 | 4.3693e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.14 Other | | 0.005213 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221866 ave 221866 max 221866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221866 Ave neighs/atom = 110.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.700022010054, Press = -0.383697560868946 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10432.323 -10432.323 -10515.387 -10515.387 321.46646 321.46646 28026.183 28026.183 1479.0126 1479.0126 81000 -10436.731 -10436.731 -10514.361 -10514.361 300.43535 300.43535 28006.496 28006.496 2648.2042 2648.2042 Loop time of 44.1502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.068 | 44.068 | 44.068 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 0.03 Output | 2.8403e-05 | 2.8403e-05 | 2.8403e-05 | 0.0 | 0.00 Modify | 0.061701 | 0.061701 | 0.061701 | 0.0 | 0.14 Other | | 0.005245 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221820 ave 221820 max 221820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221820 Ave neighs/atom = 110.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.670834756386, Press = 0.420027055129718 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10436.731 -10436.731 -10514.361 -10514.361 300.43535 300.43535 28006.496 28006.496 2648.2042 2648.2042 82000 -10435.291 -10435.291 -10516.085 -10516.085 312.68307 312.68307 28033.29 28033.29 1009.1496 1009.1496 Loop time of 44.1938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.628 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.112 | 44.112 | 44.112 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.03 Output | 4.763e-05 | 4.763e-05 | 4.763e-05 | 0.0 | 0.00 Modify | 0.061784 | 0.061784 | 0.061784 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221926 ave 221926 max 221926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221926 Ave neighs/atom = 110.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.67319657196, Press = 0.784341842746941 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10435.291 -10435.291 -10516.085 -10516.085 312.68307 312.68307 28033.29 28033.29 1009.1496 1009.1496 83000 -10433.731 -10433.731 -10514.515 -10514.515 312.6419 312.6419 28056.822 28056.822 -29.653082 -29.653082 Loop time of 44.1238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.257 hours/ns, 22.664 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.042 | 44.042 | 44.042 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 0.03 Output | 4.9202e-05 | 4.9202e-05 | 4.9202e-05 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.14 Other | | 0.005223 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221982 ave 221982 max 221982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221982 Ave neighs/atom = 110.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.662173875871, Press = 0.573712038749516 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10433.731 -10433.731 -10514.515 -10514.515 312.6419 312.6419 28056.822 28056.822 -29.653082 -29.653082 84000 -10433.553 -10433.553 -10512.795 -10512.795 306.67664 306.67664 28061.983 28061.983 -223.30944 -223.30944 Loop time of 43.9817 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.217 hours/ns, 22.737 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.9 | 43.9 | 43.9 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.03 Output | 4.8281e-05 | 4.8281e-05 | 4.8281e-05 | 0.0 | 0.00 Modify | 0.06162 | 0.06162 | 0.06162 | 0.0 | 0.14 Other | | 0.005231 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221890 ave 221890 max 221890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221890 Ave neighs/atom = 110.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.671560106178, Press = 0.343410356165152 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10433.553 -10433.553 -10512.795 -10512.795 306.67664 306.67664 28061.983 28061.983 -223.30944 -223.30944 85000 -10434.755 -10434.755 -10514.38 -10514.38 308.15756 308.15756 28060.649 28060.649 -436.14399 -436.14399 Loop time of 43.8511 on 1 procs for 1000 steps with 2000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.804 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.769 | 43.769 | 43.769 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 0.03 Output | 2.7431e-05 | 2.7431e-05 | 2.7431e-05 | 0.0 | 0.00 Modify | 0.061675 | 0.061675 | 0.061675 | 0.0 | 0.14 Other | | 0.005252 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221688 ave 221688 max 221688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221688 Ave neighs/atom = 110.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.660176479337, Press = 0.21981876365166 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10434.755 -10434.755 -10514.38 -10514.38 308.15756 308.15756 28060.649 28060.649 -436.14399 -436.14399 86000 -10431.953 -10431.953 -10512.744 -10512.744 312.66977 312.66977 28067.465 28067.465 -343.75986 -343.75986 Loop time of 43.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.741 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.891 | 43.891 | 43.891 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 0.03 Output | 4.8261e-05 | 4.8261e-05 | 4.8261e-05 | 0.0 | 0.00 Modify | 0.061609 | 0.061609 | 0.061609 | 0.0 | 0.14 Other | | 0.005242 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221716 ave 221716 max 221716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221716 Ave neighs/atom = 110.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.665766487671, Press = 0.133185178350377 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10431.953 -10431.953 -10512.744 -10512.744 312.66977 312.66977 28067.465 28067.465 -343.75986 -343.75986 87000 -10435.907 -10435.907 -10516.023 -10516.023 310.05976 310.05976 28053.324 28053.324 -40.93505 -40.93505 Loop time of 43.9948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.730 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.913 | 43.913 | 43.913 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 0.03 Output | 4.4263e-05 | 4.4263e-05 | 4.4263e-05 | 0.0 | 0.00 Modify | 0.061621 | 0.061621 | 0.061621 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221536 ave 221536 max 221536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221536 Ave neighs/atom = 110.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.639155031463, Press = -0.15552280400851 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10435.907 -10435.907 -10516.023 -10516.023 310.05976 310.05976 28053.324 28053.324 -40.93505 -40.93505 88000 -10435.022 -10435.022 -10514.783 -10514.783 308.68191 308.68191 28026.031 28026.031 1508.277 1508.277 Loop time of 44.0727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.991 | 43.991 | 43.991 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 0.03 Output | 3.9394e-05 | 3.9394e-05 | 3.9394e-05 | 0.0 | 0.00 Modify | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.14 Other | | 0.005214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221954 ave 221954 max 221954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221954 Ave neighs/atom = 110.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.653861531264, Press = -0.103368729635567 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10435.022 -10435.022 -10514.783 -10514.783 308.68191 308.68191 28026.031 28026.031 1508.277 1508.277 89000 -10431.863 -10431.863 -10512.483 -10512.483 312.00791 312.00791 28014.61 28014.61 2509.5178 2509.5178 Loop time of 44.0301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.948 | 43.948 | 43.948 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.061592 | 0.061592 | 0.061592 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221946 ave 221946 max 221946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221946 Ave neighs/atom = 110.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68196311486, Press = 0.550553258207962 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10431.863 -10431.863 -10512.483 -10512.483 312.00791 312.00791 28014.61 28014.61 2509.5178 2509.5178 90000 -10436.862 -10436.862 -10516.345 -10516.345 307.60636 307.60636 28019.711 28019.711 1687.7822 1687.7822 Loop time of 44.1042 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.022 | 44.022 | 44.022 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 0.03 Output | 9.3736e-05 | 9.3736e-05 | 9.3736e-05 | 0.0 | 0.00 Modify | 0.061715 | 0.061715 | 0.061715 | 0.0 | 0.14 Other | | 0.005274 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221978 ave 221978 max 221978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221978 Ave neighs/atom = 110.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.684607537953, Press = 0.945468569886815 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10436.862 -10436.862 -10516.345 -10516.345 307.60636 307.60636 28019.711 28019.711 1687.7822 1687.7822 91000 -10432.293 -10432.293 -10513.115 -10513.115 312.78668 312.78668 28057.547 28057.547 72.60619 72.60619 Loop time of 44.0905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.247 hours/ns, 22.681 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.009 | 44.009 | 44.009 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.03 Output | 4.4995e-05 | 4.4995e-05 | 4.4995e-05 | 0.0 | 0.00 Modify | 0.061628 | 0.061628 | 0.061628 | 0.0 | 0.14 Other | | 0.005226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222038 ave 222038 max 222038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222038 Ave neighs/atom = 111.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.671398996339, Press = 1.07017942062469 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10432.293 -10432.293 -10513.115 -10513.115 312.78668 312.78668 28057.547 28057.547 72.60619 72.60619 92000 -10431.557 -10431.557 -10513.916 -10513.916 318.74007 318.74007 28080.217 28080.217 -1136.157 -1136.157 Loop time of 43.9614 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.211 hours/ns, 22.747 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.88 | 43.88 | 43.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 0.03 Output | 2.7622e-05 | 2.7622e-05 | 2.7622e-05 | 0.0 | 0.00 Modify | 0.061642 | 0.061642 | 0.061642 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221690 ave 221690 max 221690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221690 Ave neighs/atom = 110.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.663491896972, Press = 0.684494551228297 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10431.557 -10431.557 -10513.916 -10513.916 318.74007 318.74007 28080.217 28080.217 -1136.157 -1136.157 93000 -10434.005 -10434.005 -10516.346 -10516.346 318.66946 318.66946 28081.163 28081.163 -1450.0606 -1450.0606 Loop time of 43.9203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.200 hours/ns, 22.769 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.839 | 43.839 | 43.839 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 5.2148e-05 | 5.2148e-05 | 5.2148e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221726 ave 221726 max 221726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221726 Ave neighs/atom = 110.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.693860411291, Press = 0.212233034789916 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10434.005 -10434.005 -10516.346 -10516.346 318.66946 318.66946 28081.163 28081.163 -1450.0606 -1450.0606 94000 -10431.981 -10431.981 -10511.768 -10511.768 308.78275 308.78275 28072.981 28072.981 -611.00417 -611.00417 Loop time of 44.0394 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.707 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.958 | 43.958 | 43.958 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 0.03 Output | 2.5969e-05 | 2.5969e-05 | 2.5969e-05 | 0.0 | 0.00 Modify | 0.061568 | 0.061568 | 0.061568 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222026 ave 222026 max 222026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222026 Ave neighs/atom = 111.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.715062518945, Press = -0.00386173996512734 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10431.981 -10431.981 -10511.768 -10511.768 308.78275 308.78275 28072.981 28072.981 -611.00417 -611.00417 95000 -10433.79 -10433.79 -10514.789 -10514.789 313.47539 313.47539 28061.229 28061.229 -207.784 -207.784 Loop time of 43.8933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.968 ns/day, 12.193 hours/ns, 22.783 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.812 | 43.812 | 43.812 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.03 Output | 4.4985e-05 | 4.4985e-05 | 4.4985e-05 | 0.0 | 0.00 Modify | 0.061719 | 0.061719 | 0.061719 | 0.0 | 0.14 Other | | 0.005219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221702 ave 221702 max 221702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221702 Ave neighs/atom = 110.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.754432408424, Press = -0.127434649612186 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10433.79 -10433.79 -10514.789 -10514.789 313.47539 313.47539 28061.229 28061.229 -207.784 -207.784 96000 -10431.527 -10431.527 -10514.709 -10514.709 321.92276 321.92276 28043.321 28043.321 831.14741 831.14741 Loop time of 43.9745 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.893 | 43.893 | 43.893 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 0.03 Output | 2.681e-05 | 2.681e-05 | 2.681e-05 | 0.0 | 0.00 Modify | 0.061642 | 0.061642 | 0.061642 | 0.0 | 0.14 Other | | 0.005195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221932 ave 221932 max 221932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221932 Ave neighs/atom = 110.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762480350657, Press = -0.520989003010852 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10431.527 -10431.527 -10514.709 -10514.709 321.92276 321.92276 28043.321 28043.321 831.14741 831.14741 97000 -10435.634 -10435.634 -10516.622 -10516.622 313.43078 313.43078 28006.074 28006.074 2701.1646 2701.1646 Loop time of 43.984 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.218 hours/ns, 22.736 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.902 | 43.902 | 43.902 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 0.03 Output | 5.2469e-05 | 5.2469e-05 | 5.2469e-05 | 0.0 | 0.00 Modify | 0.061748 | 0.061748 | 0.061748 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.746637883305, Press = -0.154405641579993 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10435.634 -10435.634 -10516.622 -10516.622 313.43078 313.43078 28006.074 28006.074 2701.1646 2701.1646 98000 -10433.682 -10433.682 -10517.194 -10517.194 323.20097 323.20097 28018.112 28018.112 1936.0034 1936.0034 Loop time of 44.0179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.227 hours/ns, 22.718 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.936 | 43.936 | 43.936 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.03 Output | 4.5275e-05 | 4.5275e-05 | 4.5275e-05 | 0.0 | 0.00 Modify | 0.061687 | 0.061687 | 0.061687 | 0.0 | 0.14 Other | | 0.00522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222254 ave 222254 max 222254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222254 Ave neighs/atom = 111.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741056374217, Press = 0.419857703526608 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10433.682 -10433.682 -10517.194 -10517.194 323.20097 323.20097 28018.112 28018.112 1936.0034 1936.0034 99000 -10432.575 -10432.575 -10513.5 -10513.5 313.18873 313.18873 28040.976 28040.976 1016.2456 1016.2456 Loop time of 44.0364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.709 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.955 | 43.955 | 43.955 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 0.03 Output | 3.9445e-05 | 3.9445e-05 | 3.9445e-05 | 0.0 | 0.00 Modify | 0.061708 | 0.061708 | 0.061708 | 0.0 | 0.14 Other | | 0.005217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222110 ave 222110 max 222110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222110 Ave neighs/atom = 111.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.719089955671, Press = 0.502699251912949 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10432.575 -10432.575 -10513.5 -10513.5 313.18873 313.18873 28040.976 28040.976 1016.2456 1016.2456 100000 -10435.899 -10435.899 -10514.6 -10514.6 304.5816 304.5816 28055.75 28055.75 -116.34921 -116.34921 Loop time of 43.9989 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.728 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.917 | 43.917 | 43.917 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.03 Output | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 | 0.0 | 0.00 Modify | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221860 ave 221860 max 221860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221860 Ave neighs/atom = 110.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.709341868299, Press = 0.383300430645908 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10435.899 -10435.899 -10514.6 -10514.6 304.5816 304.5816 28055.75 28055.75 -116.34921 -116.34921 101000 -10434.473 -10434.473 -10515.555 -10515.555 313.79654 313.79654 28067.539 28067.539 -620.90592 -620.90592 Loop time of 43.9664 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.745 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.885 | 43.885 | 43.885 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 0.03 Output | 4.806e-05 | 4.806e-05 | 4.806e-05 | 0.0 | 0.00 Modify | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.14 Other | | 0.00523 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221792 ave 221792 max 221792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221792 Ave neighs/atom = 110.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.688457980541, Press = 0.113943764449022 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10434.473 -10434.473 -10515.555 -10515.555 313.79654 313.79654 28067.539 28067.539 -620.90592 -620.90592 102000 -10428.346 -10428.346 -10510.391 -10510.391 317.52451 317.52451 28069.753 28069.753 -8.092892 -8.092892 Loop time of 43.9942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.730 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.913 | 43.913 | 43.913 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 0.03 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221872 ave 221872 max 221872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221872 Ave neighs/atom = 110.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.705815512731, Press = 0.0881339170566842 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10428.346 -10428.346 -10510.391 -10510.391 317.52451 317.52451 28069.753 28069.753 -8.092892 -8.092892 103000 -10433.532 -10433.532 -10515.761 -10515.761 318.23367 318.23367 28057.836 28057.836 -61.754553 -61.754553 Loop time of 43.9659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.745 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.884 | 43.884 | 43.884 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014749 | 0.014749 | 0.014749 | 0.0 | 0.03 Output | 3.5777e-05 | 3.5777e-05 | 3.5777e-05 | 0.0 | 0.00 Modify | 0.061662 | 0.061662 | 0.061662 | 0.0 | 0.14 Other | | 0.005226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221664 ave 221664 max 221664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221664 Ave neighs/atom = 110.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744331323182, Press = 0.0740659145628111 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10433.532 -10433.532 -10515.761 -10515.761 318.23367 318.23367 28057.836 28057.836 -61.754553 -61.754553 104000 -10430.167 -10430.167 -10512.558 -10512.558 318.86238 318.86238 28066.96 28066.96 -289.02191 -289.02191 Loop time of 44.1466 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.652 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.065 | 44.065 | 44.065 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014768 | 0.014768 | 0.014768 | 0.0 | 0.03 Output | 2.7122e-05 | 2.7122e-05 | 2.7122e-05 | 0.0 | 0.00 Modify | 0.061603 | 0.061603 | 0.061603 | 0.0 | 0.14 Other | | 0.00521 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.743741664958, Press = 0.0446532174980994 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10430.167 -10430.167 -10512.558 -10512.558 318.86238 318.86238 28066.96 28066.96 -289.02191 -289.02191 105000 -10435.419 -10435.419 -10513.1 -10513.1 300.63402 300.63402 28060.858 28060.858 -92.835191 -92.835191 Loop time of 44.1461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.652 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.065 | 44.065 | 44.065 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 0.03 Output | 4.5436e-05 | 4.5436e-05 | 4.5436e-05 | 0.0 | 0.00 Modify | 0.061606 | 0.061606 | 0.061606 | 0.0 | 0.14 Other | | 0.005218 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221790 ave 221790 max 221790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221790 Ave neighs/atom = 110.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771084932537, Press = -0.188943093928558 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10435.419 -10435.419 -10513.1 -10513.1 300.63402 300.63402 28060.858 28060.858 -92.835191 -92.835191 106000 -10432.042 -10432.042 -10512.035 -10512.035 309.5824 309.5824 28047.624 28047.624 652.13527 652.13527 Loop time of 43.9746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.893 | 43.893 | 43.893 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014818 | 0.014818 | 0.014818 | 0.0 | 0.03 Output | 4.5195e-05 | 4.5195e-05 | 4.5195e-05 | 0.0 | 0.00 Modify | 0.061547 | 0.061547 | 0.061547 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221766 ave 221766 max 221766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221766 Ave neighs/atom = 110.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790612429921, Press = -0.432009806873319 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10432.042 -10432.042 -10512.035 -10512.035 309.5824 309.5824 28047.624 28047.624 652.13527 652.13527 107000 -10436.443 -10436.443 -10517.271 -10517.271 312.81163 312.81163 28010.537 28010.537 2190.3044 2190.3044 Loop time of 44.0372 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.708 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.956 | 43.956 | 43.956 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 0.03 Output | 2.7643e-05 | 2.7643e-05 | 2.7643e-05 | 0.0 | 0.00 Modify | 0.06158 | 0.06158 | 0.06158 | 0.0 | 0.14 Other | | 0.005204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221664 ave 221664 max 221664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221664 Ave neighs/atom = 110.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792826997175, Press = -0.312710080634939 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10436.443 -10436.443 -10517.271 -10517.271 312.81163 312.81163 28010.537 28010.537 2190.3044 2190.3044 108000 -10432.462 -10432.462 -10514.846 -10514.846 318.83552 318.83552 28014.185 28014.185 2431.8168 2431.8168 Loop time of 44.0269 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.713 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.945 | 43.945 | 43.945 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 0.03 Output | 5.6787e-05 | 5.6787e-05 | 5.6787e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.14 Other | | 0.005251 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221994 ave 221994 max 221994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221994 Ave neighs/atom = 110.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.779280709586, Press = 0.173339676496251 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10432.462 -10432.462 -10514.846 -10514.846 318.83552 318.83552 28014.185 28014.185 2431.8168 2431.8168 109000 -10433.781 -10433.781 -10514.449 -10514.449 312.19468 312.19468 28038.561 28038.561 1049.2091 1049.2091 Loop time of 44.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.725 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.924 | 43.924 | 43.924 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014766 | 0.014766 | 0.014766 | 0.0 | 0.03 Output | 4.4484e-05 | 4.4484e-05 | 4.4484e-05 | 0.0 | 0.00 Modify | 0.061593 | 0.061593 | 0.061593 | 0.0 | 0.14 Other | | 0.005217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222044 ave 222044 max 222044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222044 Ave neighs/atom = 111.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802163188653, Press = 0.335535530560932 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10433.781 -10433.781 -10514.449 -10514.449 312.19468 312.19468 28038.561 28038.561 1049.2091 1049.2091 110000 -10431.471 -10431.471 -10513.167 -10513.167 316.17141 316.17141 28056.764 28056.764 248.92495 248.92495 Loop time of 44.0413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.706 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.96 | 43.96 | 43.96 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014837 | 0.014837 | 0.014837 | 0.0 | 0.03 Output | 4.1028e-05 | 4.1028e-05 | 4.1028e-05 | 0.0 | 0.00 Modify | 0.061687 | 0.061687 | 0.061687 | 0.0 | 0.14 Other | | 0.005218 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221824 ave 221824 max 221824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221824 Ave neighs/atom = 110.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.81511033513, Press = 0.235760857791118 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10431.471 -10431.471 -10513.167 -10513.167 316.17141 316.17141 28056.764 28056.764 248.92495 248.92495 111000 -10431.952 -10431.952 -10510.728 -10510.728 304.87224 304.87224 28075.439 28075.439 -602.47139 -602.47139 Loop time of 44.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.229 hours/ns, 22.715 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.941 | 43.941 | 43.941 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014793 | 0.014793 | 0.014793 | 0.0 | 0.03 Output | 2.7071e-05 | 2.7071e-05 | 2.7071e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221850 ave 221850 max 221850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221850 Ave neighs/atom = 110.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.848016131043, Press = 0.218727862424351 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10431.952 -10431.952 -10510.728 -10510.728 304.87224 304.87224 28075.439 28075.439 -602.47139 -602.47139 112000 -10434.575 -10434.575 -10517.849 -10517.849 322.27785 322.27785 28089.036 28089.036 -2052.926 -2052.926 Loop time of 44.0366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.708 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.955 | 43.955 | 43.955 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 0.03 Output | 4.8842e-05 | 4.8842e-05 | 4.8842e-05 | 0.0 | 0.00 Modify | 0.061562 | 0.061562 | 0.061562 | 0.0 | 0.14 Other | | 0.005203 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221588 ave 221588 max 221588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221588 Ave neighs/atom = 110.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.872563399695, Press = -0.0353513787447134 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10434.575 -10434.575 -10517.849 -10517.849 322.27785 322.27785 28089.036 28089.036 -2052.926 -2052.926 113000 -10432.995 -10432.995 -10513.651 -10513.651 312.14793 312.14793 28082.584 28082.584 -1294.3679 -1294.3679 Loop time of 43.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.205 hours/ns, 22.760 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.856 | 43.856 | 43.856 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 0.03 Output | 4.1638e-05 | 4.1638e-05 | 4.1638e-05 | 0.0 | 0.00 Modify | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.14 Other | | 0.005227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889040397009, Press = -0.471439524368591 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10432.995 -10432.995 -10513.651 -10513.651 312.14793 312.14793 28082.584 28082.584 -1294.3679 -1294.3679 114000 -10435.781 -10435.781 -10516.585 -10516.585 312.71939 312.71939 28040.706 28040.706 617.01859 617.01859 Loop time of 44.0142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.226 hours/ns, 22.720 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.932 | 43.932 | 43.932 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 0.03 Output | 4.1268e-05 | 4.1268e-05 | 4.1268e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.14 Other | | 0.005221 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221810 ave 221810 max 221810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221810 Ave neighs/atom = 110.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891795062837, Press = -0.749624674531156 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10435.781 -10435.781 -10516.585 -10516.585 312.71939 312.71939 28040.706 28040.706 617.01859 617.01859 115000 -10432.233 -10432.233 -10514.159 -10514.159 317.06127 317.06127 28000.559 28000.559 3054.966 3054.966 Loop time of 44.1487 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.651 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.067 | 44.067 | 44.067 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 0.03 Output | 2.6951e-05 | 2.6951e-05 | 2.6951e-05 | 0.0 | 0.00 Modify | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.14 Other | | 0.005212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221990 ave 221990 max 221990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221990 Ave neighs/atom = 110.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892836052695, Press = -0.380483335211071 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10432.233 -10432.233 -10514.159 -10514.159 317.06127 317.06127 28000.559 28000.559 3054.966 3054.966 116000 -10437.122 -10437.122 -10516.587 -10516.587 307.53884 307.53884 28023.251 28023.251 1619.0703 1619.0703 Loop time of 44.0483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.236 hours/ns, 22.702 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.967 | 43.967 | 43.967 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.03 Output | 4.798e-05 | 4.798e-05 | 4.798e-05 | 0.0 | 0.00 Modify | 0.061626 | 0.061626 | 0.061626 | 0.0 | 0.14 Other | | 0.0052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221872 ave 221872 max 221872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221872 Ave neighs/atom = 110.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868386273724, Press = 0.176224307126984 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10437.122 -10437.122 -10516.587 -10516.587 307.53884 307.53884 28023.251 28023.251 1619.0703 1619.0703 117000 -10433.301 -10433.301 -10514.258 -10514.258 313.31277 313.31277 28040.686 28040.686 1076.7551 1076.7551 Loop time of 44.0364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.708 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.955 | 43.955 | 43.955 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014817 | 0.014817 | 0.014817 | 0.0 | 0.03 Output | 4.257e-05 | 4.257e-05 | 4.257e-05 | 0.0 | 0.00 Modify | 0.061648 | 0.061648 | 0.061648 | 0.0 | 0.14 Other | | 0.005214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222150 ave 222150 max 222150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222150 Ave neighs/atom = 111.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862996567696, Press = 0.322113273529961 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10433.301 -10433.301 -10514.258 -10514.258 313.31277 313.31277 28040.686 28040.686 1076.7551 1076.7551 118000 -10437.483 -10437.483 -10517.055 -10517.055 307.95272 307.95272 28052.322 28052.322 58.071633 58.071633 Loop time of 43.9796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.217 hours/ns, 22.738 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.898 | 43.898 | 43.898 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 0.03 Output | 3.3333e-05 | 3.3333e-05 | 3.3333e-05 | 0.0 | 0.00 Modify | 0.061631 | 0.061631 | 0.061631 | 0.0 | 0.14 Other | | 0.005231 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221882 ave 221882 max 221882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221882 Ave neighs/atom = 110.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.843672490775, Press = 0.291610930789664 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10437.483 -10437.483 -10517.055 -10517.055 307.95272 307.95272 28052.322 28052.322 58.071633 58.071633 119000 -10431.72 -10431.72 -10512.825 -10512.825 313.88464 313.88464 28083.224 28083.224 -1157.5003 -1157.5003 Loop time of 44.0397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.233 hours/ns, 22.707 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.958 | 43.958 | 43.958 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.03 Output | 2.668e-05 | 2.668e-05 | 2.668e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.14 Other | | 0.005222 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222066 ave 222066 max 222066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222066 Ave neighs/atom = 111.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.838693618682, Press = 0.330128670170421 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10431.72 -10431.72 -10512.825 -10512.825 313.88464 313.88464 28083.224 28083.224 -1157.5003 -1157.5003 120000 -10437.116 -10437.116 -10517.144 -10517.144 309.71685 309.71685 28117.391 28117.391 -3532.7586 -3532.7586 Loop time of 44.0224 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.228 hours/ns, 22.716 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.941 | 43.941 | 43.941 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 0.03 Output | 4.8432e-05 | 4.8432e-05 | 4.8432e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.14 Other | | 0.005235 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221630 ave 221630 max 221630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221630 Ave neighs/atom = 110.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837244395889, Press = 0.0232028157066828 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10437.116 -10437.116 -10517.144 -10517.144 309.71685 309.71685 28117.391 28117.391 -3532.7586 -3532.7586 121000 -10433.241 -10433.241 -10515.426 -10515.426 318.06372 318.06372 28103.638 28103.638 -2504.4083 -2504.4083 Loop time of 44.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.949 | 43.949 | 43.949 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.03 Output | 4.3422e-05 | 4.3422e-05 | 4.3422e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.14 Other | | 0.005232 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221802 ave 221802 max 221802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221802 Ave neighs/atom = 110.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.838928963783, Press = -0.401393171753038 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10433.241 -10433.241 -10515.426 -10515.426 318.06372 318.06372 28103.638 28103.638 -2504.4083 -2504.4083 122000 -10436.664 -10436.664 -10515.646 -10515.646 305.67048 305.67048 28058.438 28058.438 -273.80049 -273.80049 Loop time of 44.0821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44 | 44 | 44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.03 Output | 2.7843e-05 | 2.7843e-05 | 2.7843e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.14 Other | | 0.0052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221720 ave 221720 max 221720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221720 Ave neighs/atom = 110.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835669208353, Press = -0.32878832648642 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10436.664 -10436.664 -10515.646 -10515.646 305.67048 305.67048 28058.438 28058.438 -273.80049 -273.80049 123000 -10431.457 -10431.457 -10513.949 -10513.949 319.25096 319.25096 28035.767 28035.767 1193.8671 1193.8671 Loop time of 43.9797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.217 hours/ns, 22.738 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.898 | 43.898 | 43.898 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 4.777e-05 | 4.777e-05 | 4.777e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.14 Other | | 0.005219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221924 ave 221924 max 221924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221924 Ave neighs/atom = 110.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844616350517, Press = -0.0928491184887609 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10431.457 -10431.457 -10513.949 -10513.949 319.25096 319.25096 28035.767 28035.767 1193.8671 1193.8671 124000 -10435.404 -10435.404 -10515.225 -10515.225 308.91452 308.91452 28022.626 28022.626 1747.6051 1747.6051 Loop time of 44.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.248 hours/ns, 22.680 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.01 | 44.01 | 44.01 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.03 Output | 4.287e-05 | 4.287e-05 | 4.287e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.14 Other | | 0.005215 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221856 ave 221856 max 221856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221856 Ave neighs/atom = 110.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862092248312, Press = 0.143603337286107 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10435.404 -10435.404 -10515.225 -10515.225 308.91452 308.91452 28022.626 28022.626 1747.6051 1747.6051 125000 -10431.622 -10431.622 -10512.416 -10512.416 312.68282 312.68282 28026.789 28026.789 1811.0241 1811.0241 Loop time of 44.0692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.241 hours/ns, 22.692 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.987 | 43.987 | 43.987 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.03 Output | 4.3703e-05 | 4.3703e-05 | 4.3703e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.14 Other | | 0.005212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221948 ave 221948 max 221948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221948 Ave neighs/atom = 110.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884191893326, Press = 0.398822553305047 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10431.622 -10431.622 -10512.416 -10512.416 312.68282 312.68282 28026.789 28026.789 1811.0241 1811.0241 126000 -10431.401 -10431.401 -10513.778 -10513.778 318.80435 318.80435 28054.214 28054.214 142.92033 142.92033 Loop time of 44.0073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.724 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.926 | 43.926 | 43.926 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 0.03 Output | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 | 0.0 | 0.00 Modify | 0.061606 | 0.061606 | 0.061606 | 0.0 | 0.14 Other | | 0.005214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221840 ave 221840 max 221840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221840 Ave neighs/atom = 110.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88414550697, Press = 0.595220234478669 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10431.401 -10431.401 -10513.778 -10513.778 318.80435 318.80435 28054.214 28054.214 142.92033 142.92033 127000 -10431.259 -10431.259 -10513.959 -10513.959 320.05649 320.05649 28096.461 28096.461 -1972.8973 -1972.8973 Loop time of 43.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.202 hours/ns, 22.765 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.845 | 43.845 | 43.845 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 0.03 Output | 4.9704e-05 | 4.9704e-05 | 4.9704e-05 | 0.0 | 0.00 Modify | 0.061677 | 0.061677 | 0.061677 | 0.0 | 0.14 Other | | 0.005247 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221830 ave 221830 max 221830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221830 Ave neighs/atom = 110.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893372331774, Press = 0.57704973732307 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10431.259 -10431.259 -10513.959 -10513.959 320.05649 320.05649 28096.461 28096.461 -1972.8973 -1972.8973 128000 -10433.79 -10433.79 -10516.373 -10516.373 319.60242 319.60242 28107.889 28107.889 -2934.455 -2934.455 Loop time of 43.9753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.893 | 43.893 | 43.893 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 0.03 Output | 4.3562e-05 | 4.3562e-05 | 4.3562e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.14 Other | | 0.005211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221688 ave 221688 max 221688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221688 Ave neighs/atom = 110.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888191694135, Press = 0.119402299505143 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10433.79 -10433.79 -10516.373 -10516.373 319.60242 319.60242 28107.889 28107.889 -2934.455 -2934.455 129000 -10432.974 -10432.974 -10515.128 -10515.128 317.94093 317.94093 28084.789 28084.789 -1614.8666 -1614.8666 Loop time of 43.9428 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.861 | 43.861 | 43.861 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 0.03 Output | 4.0246e-05 | 4.0246e-05 | 4.0246e-05 | 0.0 | 0.00 Modify | 0.061668 | 0.061668 | 0.061668 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221638 ave 221638 max 221638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221638 Ave neighs/atom = 110.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886612199277, Press = -0.147445024418326 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10432.974 -10432.974 -10515.128 -10515.128 317.94093 317.94093 28084.789 28084.789 -1614.8666 -1614.8666 130000 -10436.493 -10436.493 -10514.866 -10514.866 303.31283 303.31283 28060.254 28060.254 -380.61471 -380.61471 Loop time of 44.0162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.227 hours/ns, 22.719 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.934 | 43.934 | 43.934 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 0.03 Output | 2.6239e-05 | 2.6239e-05 | 2.6239e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.14 Other | | 0.00522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221758 ave 221758 max 221758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221758 Ave neighs/atom = 110.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891830179255, Press = -0.132750535455201 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10436.493 -10436.493 -10514.866 -10514.866 303.31283 303.31283 28060.254 28060.254 -380.61471 -380.61471 131000 -10432.795 -10432.795 -10515.126 -10515.126 318.62814 318.62814 28048.246 28048.246 331.94459 331.94459 Loop time of 44.0082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.723 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.926 | 43.926 | 43.926 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 0.03 Output | 4.9043e-05 | 4.9043e-05 | 4.9043e-05 | 0.0 | 0.00 Modify | 0.061684 | 0.061684 | 0.061684 | 0.0 | 0.14 Other | | 0.005227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878093930416, Press = -0.0909101154851533 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10432.795 -10432.795 -10515.126 -10515.126 318.62814 318.62814 28048.246 28048.246 331.94459 331.94459 132000 -10438.11 -10438.11 -10516.066 -10516.066 301.69526 301.69526 28029.86 28029.86 1193.0366 1193.0366 Loop time of 44.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.249 hours/ns, 22.677 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.016 | 44.016 | 44.016 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014759 | 0.014759 | 0.014759 | 0.0 | 0.03 Output | 4.3772e-05 | 4.3772e-05 | 4.3772e-05 | 0.0 | 0.00 Modify | 0.061613 | 0.061613 | 0.061613 | 0.0 | 0.14 Other | | 0.005212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221844 ave 221844 max 221844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221844 Ave neighs/atom = 110.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876391490499, Press = 0.00998043509859084 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10438.11 -10438.11 -10516.066 -10516.066 301.69526 301.69526 28029.86 28029.86 1193.0366 1193.0366 133000 -10432.584 -10432.584 -10514.257 -10514.257 316.0851 316.0851 28011.891 28011.891 2447.6856 2447.6856 Loop time of 43.9557 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.210 hours/ns, 22.750 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.874 | 43.874 | 43.874 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 0.03 Output | 3.5096e-05 | 3.5096e-05 | 3.5096e-05 | 0.0 | 0.00 Modify | 0.061645 | 0.061645 | 0.061645 | 0.0 | 0.14 Other | | 0.00521 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221924 ave 221924 max 221924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221924 Ave neighs/atom = 110.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863211011179, Press = 0.440643337221931 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10432.584 -10432.584 -10514.257 -10514.257 316.0851 316.0851 28011.891 28011.891 2447.6856 2447.6856 134000 -10435.023 -10435.023 -10515.583 -10515.583 311.77514 311.77514 28040.511 28040.511 706.32435 706.32435 Loop time of 44.0277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.713 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.946 | 43.946 | 43.946 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 0.03 Output | 2.674e-05 | 2.674e-05 | 2.674e-05 | 0.0 | 0.00 Modify | 0.061594 | 0.061594 | 0.061594 | 0.0 | 0.14 Other | | 0.00524 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221884 ave 221884 max 221884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221884 Ave neighs/atom = 110.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859966666999, Press = 0.776834909848081 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10435.023 -10435.023 -10515.583 -10515.583 311.77514 311.77514 28040.511 28040.511 706.32435 706.32435 135000 -10432.448 -10432.448 -10513.231 -10513.231 312.63827 312.63827 28084.378 28084.378 -1245.7569 -1245.7569 Loop time of 43.9861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.218 hours/ns, 22.734 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.904 | 43.904 | 43.904 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 0.03 Output | 4.9283e-05 | 4.9283e-05 | 4.9283e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.14 Other | | 0.005214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222032 ave 222032 max 222032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222032 Ave neighs/atom = 111.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864371389093, Press = 0.497347390481199 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10432.448 -10432.448 -10513.231 -10513.231 312.63827 312.63827 28084.378 28084.378 -1245.7569 -1245.7569 136000 -10436.45 -10436.45 -10517.888 -10517.888 315.17407 315.17407 28080.394 28080.394 -1637.2623 -1637.2623 Loop time of 43.9941 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.730 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.912 | 43.912 | 43.912 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 0.03 Output | 4.2871e-05 | 4.2871e-05 | 4.2871e-05 | 0.0 | 0.00 Modify | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.14 Other | | 0.005207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221650 ave 221650 max 221650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221650 Ave neighs/atom = 110.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844654413551, Press = 0.17539567636362 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10436.45 -10436.45 -10517.888 -10517.888 315.17407 315.17407 28080.394 28080.394 -1637.2623 -1637.2623 137000 -10432.802 -10432.802 -10512.086 -10512.086 306.83724 306.83724 28075.98 28075.98 -824.46203 -824.46203 Loop time of 43.9315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.203 hours/ns, 22.763 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.85 | 43.85 | 43.85 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.03 Output | 2.2443e-05 | 2.2443e-05 | 2.2443e-05 | 0.0 | 0.00 Modify | 0.061564 | 0.061564 | 0.061564 | 0.0 | 0.14 Other | | 0.005227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221932 ave 221932 max 221932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221932 Ave neighs/atom = 110.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82730581482, Press = -0.0729051882136189 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10432.802 -10432.802 -10512.086 -10512.086 306.83724 306.83724 28075.98 28075.98 -824.46203 -824.46203 138000 -10430.125 -10430.125 -10513.725 -10513.725 323.54031 323.54031 28062.888 28062.888 -90.114449 -90.114449 Loop time of 43.8687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.970 ns/day, 12.186 hours/ns, 22.795 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.787 | 43.787 | 43.787 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 0.03 Output | 3.2872e-05 | 3.2872e-05 | 3.2872e-05 | 0.0 | 0.00 Modify | 0.061572 | 0.061572 | 0.061572 | 0.0 | 0.14 Other | | 0.005179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221824 ave 221824 max 221824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221824 Ave neighs/atom = 110.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.825864756313, Press = -0.22901624207786 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10430.125 -10430.125 -10513.725 -10513.725 323.54031 323.54031 28062.888 28062.888 -90.114449 -90.114449 139000 -10433.252 -10433.252 -10514.069 -10514.069 312.76969 312.76969 28028.055 28028.055 1473.8543 1473.8543 Loop time of 44.0426 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.705 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.961 | 43.961 | 43.961 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 0.03 Output | 2.8584e-05 | 2.8584e-05 | 2.8584e-05 | 0.0 | 0.00 Modify | 0.061527 | 0.061527 | 0.061527 | 0.0 | 0.14 Other | | 0.0052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221808 ave 221808 max 221808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221808 Ave neighs/atom = 110.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.826645758694, Press = -0.145608158037627 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10433.252 -10433.252 -10514.069 -10514.069 312.76969 312.76969 28028.055 28028.055 1473.8543 1473.8543 140000 -10437.241 -10437.241 -10517.59 -10517.59 310.957 310.957 27997.361 27997.361 2978.8616 2978.8616 Loop time of 44.0588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.697 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.977 | 43.977 | 43.977 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 0.03 Output | 2.9225e-05 | 2.9225e-05 | 2.9225e-05 | 0.0 | 0.00 Modify | 0.061463 | 0.061463 | 0.061463 | 0.0 | 0.14 Other | | 0.005193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221842 ave 221842 max 221842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221842 Ave neighs/atom = 110.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.824177929691, Press = 0.213118285556541 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10437.241 -10437.241 -10517.59 -10517.59 310.957 310.957 27997.361 27997.361 2978.8616 2978.8616 141000 -10434.375 -10434.375 -10514.372 -10514.372 309.5934 309.5934 27995.35 27995.35 3392.525 3392.525 Loop time of 44.0315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.95 | 43.95 | 43.95 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 0.03 Output | 2.2071e-05 | 2.2071e-05 | 2.2071e-05 | 0.0 | 0.00 Modify | 0.061478 | 0.061478 | 0.061478 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222204 ave 222204 max 222204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222204 Ave neighs/atom = 111.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815090047099, Press = 0.716462793050813 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10434.375 -10434.375 -10514.372 -10514.372 309.5934 309.5934 27995.35 27995.35 3392.525 3392.525 142000 -10430.208 -10430.208 -10513.961 -10513.961 324.131 324.131 28055.37 28055.37 224.96537 224.96537 Loop time of 43.8869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.191 hours/ns, 22.786 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.805 | 43.805 | 43.805 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014754 | 0.014754 | 0.014754 | 0.0 | 0.03 Output | 3.0648e-05 | 3.0648e-05 | 3.0648e-05 | 0.0 | 0.00 Modify | 0.061544 | 0.061544 | 0.061544 | 0.0 | 0.14 Other | | 0.005202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222164 ave 222164 max 222164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222164 Ave neighs/atom = 111.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.820257316354, Press = 0.724238187337 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10430.208 -10430.208 -10513.961 -10513.961 324.131 324.131 28055.37 28055.37 224.96537 224.96537 143000 -10432.801 -10432.801 -10513.338 -10513.338 311.68565 311.68565 28080.297 28080.297 -1145.3178 -1145.3178 Loop time of 43.9153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.771 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.834 | 43.834 | 43.834 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 0.03 Output | 2.8434e-05 | 2.8434e-05 | 2.8434e-05 | 0.0 | 0.00 Modify | 0.061527 | 0.061527 | 0.061527 | 0.0 | 0.14 Other | | 0.005202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221828 ave 221828 max 221828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221828 Ave neighs/atom = 110.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846844775781, Press = 0.306992178846986 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10432.801 -10432.801 -10513.338 -10513.338 311.68565 311.68565 28080.297 28080.297 -1145.3178 -1145.3178 144000 -10435.075 -10435.075 -10514.905 -10514.905 308.95178 308.95178 28083.852 28083.852 -1542.3402 -1542.3402 Loop time of 44.0652 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.984 | 43.984 | 43.984 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 0.03 Output | 2.8504e-05 | 2.8504e-05 | 2.8504e-05 | 0.0 | 0.00 Modify | 0.061509 | 0.061509 | 0.061509 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221752 ave 221752 max 221752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221752 Ave neighs/atom = 110.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863866769567, Press = 0.113525888357587 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10435.075 -10435.075 -10514.905 -10514.905 308.95178 308.95178 28083.852 28083.852 -1542.3402 -1542.3402 145000 -10432.252 -10432.252 -10513.205 -10513.205 313.29601 313.29601 28081.756 28081.756 -1231.8332 -1231.8332 Loop time of 43.9191 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.200 hours/ns, 22.769 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.838 | 43.838 | 43.838 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 0.03 Output | 2.2583e-05 | 2.2583e-05 | 2.2583e-05 | 0.0 | 0.00 Modify | 0.061509 | 0.061509 | 0.061509 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221758 ave 221758 max 221758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221758 Ave neighs/atom = 110.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873825182466, Press = -0.148415402812638 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10432.252 -10432.252 -10513.205 -10513.205 313.29601 313.29601 28081.756 28081.756 -1231.8332 -1231.8332 146000 -10433.977 -10433.977 -10515.002 -10515.002 313.57548 313.57548 28069.525 28069.525 -835.15662 -835.15662 Loop time of 43.8821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.189 hours/ns, 22.788 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.801 | 43.801 | 43.801 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 0.03 Output | 3.0648e-05 | 3.0648e-05 | 3.0648e-05 | 0.0 | 0.00 Modify | 0.061535 | 0.061535 | 0.061535 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221734 ave 221734 max 221734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221734 Ave neighs/atom = 110.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874371889255, Press = -0.46528856248123 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10433.977 -10433.977 -10515.002 -10515.002 313.57548 313.57548 28069.525 28069.525 -835.15662 -835.15662 147000 -10435.186 -10435.186 -10515.227 -10515.227 309.76843 309.76843 28018.983 28018.983 2013.0643 2013.0643 Loop time of 44.0449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.235 hours/ns, 22.704 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.963 | 43.963 | 43.963 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014756 | 0.014756 | 0.014756 | 0.0 | 0.03 Output | 2.9355e-05 | 2.9355e-05 | 2.9355e-05 | 0.0 | 0.00 Modify | 0.061506 | 0.061506 | 0.061506 | 0.0 | 0.14 Other | | 0.005187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221768 ave 221768 max 221768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221768 Ave neighs/atom = 110.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876148085408, Press = -0.467997254038635 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10435.186 -10435.186 -10515.227 -10515.227 309.76843 309.76843 28018.983 28018.983 2013.0643 2013.0643 148000 -10433.458 -10433.458 -10513.615 -10513.615 310.21388 310.21388 28016.673 28016.673 2272.5568 2272.5568 Loop time of 43.99 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.219 hours/ns, 22.732 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.909 | 43.909 | 43.909 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 0.03 Output | 2.7071e-05 | 2.7071e-05 | 2.7071e-05 | 0.0 | 0.00 Modify | 0.061434 | 0.061434 | 0.061434 | 0.0 | 0.14 Other | | 0.005176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222022 ave 222022 max 222022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222022 Ave neighs/atom = 111.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8706626152, Press = 0.0893762178366331 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -10433.458 -10433.458 -10513.615 -10513.615 310.21388 310.21388 28016.673 28016.673 2272.5568 2272.5568 149000 -10431.584 -10431.584 -10513.42 -10513.42 316.71623 316.71623 28035.581 28035.581 1429.9812 1429.9812 Loop time of 43.9171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.770 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.836 | 43.836 | 43.836 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 0.03 Output | 2.2543e-05 | 2.2543e-05 | 2.2543e-05 | 0.0 | 0.00 Modify | 0.061517 | 0.061517 | 0.061517 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222048 ave 222048 max 222048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222048 Ave neighs/atom = 111.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892439800011, Press = 0.371933033749943 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -10431.584 -10431.584 -10513.42 -10513.42 316.71623 316.71623 28035.581 28035.581 1429.9812 1429.9812 150000 -10436.184 -10436.184 -10515.905 -10515.905 308.52996 308.52996 28048.069 28048.069 406.51501 406.51501 Loop time of 44.0229 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.229 hours/ns, 22.715 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.941 | 43.941 | 43.941 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 0.03 Output | 3.0528e-05 | 3.0528e-05 | 3.0528e-05 | 0.0 | 0.00 Modify | 0.061513 | 0.061513 | 0.061513 | 0.0 | 0.14 Other | | 0.005185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221984 ave 221984 max 221984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221984 Ave neighs/atom = 110.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88975388018, Press = 0.491254037967882 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -10436.184 -10436.184 -10515.905 -10515.905 308.52996 308.52996 28048.069 28048.069 406.51501 406.51501 151000 -10434.033 -10434.033 -10514.42 -10514.42 311.10485 311.10485 28077.146 28077.146 -1087.7536 -1087.7536 Loop time of 44.0264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.714 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.945 | 43.945 | 43.945 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 3.6839e-05 | 3.6839e-05 | 3.6839e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.14 Other | | 0.005254 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222020 ave 222020 max 222020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222020 Ave neighs/atom = 111.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886219704389, Press = 0.524129811932274 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -10434.033 -10434.033 -10514.42 -10514.42 311.10485 311.10485 28077.146 28077.146 -1087.7536 -1087.7536 152000 -10433.357 -10433.357 -10514.297 -10514.297 313.24912 313.24912 28137.993 28137.993 -4456.5007 -4456.5007 Loop time of 44 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.727 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.918 | 43.918 | 43.918 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 0.03 Output | 3.1991e-05 | 3.1991e-05 | 3.1991e-05 | 0.0 | 0.00 Modify | 0.061557 | 0.061557 | 0.061557 | 0.0 | 0.14 Other | | 0.00525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221946 ave 221946 max 221946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221946 Ave neighs/atom = 110.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869713788838, Press = 0.39298141264536 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -10433.357 -10433.357 -10514.297 -10514.297 313.24912 313.24912 28137.993 28137.993 -4456.5007 -4456.5007 153000 -10436.288 -10436.288 -10516.838 -10516.838 311.73642 311.73642 28096.021 28096.021 -2471.6455 -2471.6455 Loop time of 44.0316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.95 | 43.95 | 43.95 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 0.03 Output | 4.226e-05 | 4.226e-05 | 4.226e-05 | 0.0 | 0.00 Modify | 0.061499 | 0.061499 | 0.061499 | 0.0 | 0.14 Other | | 0.00522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221502 ave 221502 max 221502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221502 Ave neighs/atom = 110.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863763230031, Press = -0.00308091750232664 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -10436.288 -10436.288 -10516.838 -10516.838 311.73642 311.73642 28096.021 28096.021 -2471.6455 -2471.6455 154000 -10431.651 -10431.651 -10514.027 -10514.027 318.80573 318.80573 28069.242 28069.242 -599.25042 -599.25042 Loop time of 44.0332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.710 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.952 | 43.952 | 43.952 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 0.03 Output | 3.3584e-05 | 3.3584e-05 | 3.3584e-05 | 0.0 | 0.00 Modify | 0.061542 | 0.061542 | 0.061542 | 0.0 | 0.14 Other | | 0.005231 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221840 ave 221840 max 221840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221840 Ave neighs/atom = 110.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850187038296, Press = -0.0753404082756243 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -10431.651 -10431.651 -10514.027 -10514.027 318.80573 318.80573 28069.242 28069.242 -599.25042 -599.25042 155000 -10434.637 -10434.637 -10514.978 -10514.978 310.92603 310.92603 28043.565 28043.565 671.55532 671.55532 Loop time of 43.9676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.744 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.886 | 43.886 | 43.886 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 0.03 Output | 3.5697e-05 | 3.5697e-05 | 3.5697e-05 | 0.0 | 0.00 Modify | 0.061517 | 0.061517 | 0.061517 | 0.0 | 0.14 Other | | 0.005184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221788 ave 221788 max 221788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221788 Ave neighs/atom = 110.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.849051546265, Press = -0.0479097127076777 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -10434.637 -10434.637 -10514.978 -10514.978 310.92603 310.92603 28043.565 28043.565 671.55532 671.55532 156000 -10433.199 -10433.199 -10513.251 -10513.251 309.80726 309.80726 28023.959 28023.959 1882.7595 1882.7595 Loop time of 43.8416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.178 hours/ns, 22.809 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.76 | 43.76 | 43.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 0.03 Output | 2.1972e-05 | 2.1972e-05 | 2.1972e-05 | 0.0 | 0.00 Modify | 0.061465 | 0.061465 | 0.061465 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222002 ave 222002 max 222002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222002 Ave neighs/atom = 111.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841650063049, Press = 0.134289415783308 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -10433.199 -10433.199 -10513.251 -10513.251 309.80726 309.80726 28023.959 28023.959 1882.7595 1882.7595 157000 -10430.788 -10430.788 -10512.83 -10512.83 317.50933 317.50933 27993.313 27993.313 3754.3309 3754.3309 Loop time of 43.9779 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.216 hours/ns, 22.739 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.896 | 43.896 | 43.896 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014754 | 0.014754 | 0.014754 | 0.0 | 0.03 Output | 3.1309e-05 | 3.1309e-05 | 3.1309e-05 | 0.0 | 0.00 Modify | 0.061491 | 0.061491 | 0.061491 | 0.0 | 0.14 Other | | 0.005203 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221848 ave 221848 max 221848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221848 Ave neighs/atom = 110.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832639657666, Press = 0.576238997597147 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -10430.788 -10430.788 -10512.83 -10512.83 317.50933 317.50933 27993.313 27993.313 3754.3309 3754.3309 158000 -10435.258 -10435.258 -10515.392 -10515.392 310.12708 310.12708 28033.463 28033.463 1132.0231 1132.0231 Loop time of 44.044 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.705 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.963 | 43.963 | 43.963 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 3.2261e-05 | 3.2261e-05 | 3.2261e-05 | 0.0 | 0.00 Modify | 0.061523 | 0.061523 | 0.061523 | 0.0 | 0.14 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221974 ave 221974 max 221974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221974 Ave neighs/atom = 110.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.843510710753, Press = 0.715392036392947 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -10435.258 -10435.258 -10515.392 -10515.392 310.12708 310.12708 28033.463 28033.463 1132.0231 1132.0231 159000 -10432.61 -10432.61 -10515.908 -10515.908 322.3754 322.3754 28070.734 28070.734 -810.43777 -810.43777 Loop time of 43.9364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.205 hours/ns, 22.760 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.855 | 43.855 | 43.855 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.03 Output | 5.306e-05 | 5.306e-05 | 5.306e-05 | 0.0 | 0.00 Modify | 0.06148 | 0.06148 | 0.06148 | 0.0 | 0.14 Other | | 0.005178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221956 ave 221956 max 221956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221956 Ave neighs/atom = 110.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85187209428, Press = 0.398002730816229 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -10432.61 -10432.61 -10515.908 -10515.908 322.3754 322.3754 28070.734 28070.734 -810.43777 -810.43777 160000 -10437.605 -10437.605 -10516.572 -10516.572 305.60964 305.60964 28075.753 28075.753 -1159.7023 -1159.7023 Loop time of 43.9155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.771 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.834 | 43.834 | 43.834 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014746 | 0.014746 | 0.014746 | 0.0 | 0.03 Output | 2.2693e-05 | 2.2693e-05 | 2.2693e-05 | 0.0 | 0.00 Modify | 0.061487 | 0.061487 | 0.061487 | 0.0 | 0.14 Other | | 0.005204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221814 ave 221814 max 221814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221814 Ave neighs/atom = 110.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.847213294562, Press = 0.270244724534679 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -10437.605 -10437.605 -10516.572 -10516.572 305.60964 305.60964 28075.753 28075.753 -1159.7023 -1159.7023 161000 -10431.487 -10431.487 -10512.757 -10512.757 314.5233 314.5233 28088.637 28088.637 -1442.304 -1442.304 Loop time of 43.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.742 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.891 | 43.891 | 43.891 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 0.03 Output | 3.1299e-05 | 3.1299e-05 | 3.1299e-05 | 0.0 | 0.00 Modify | 0.061533 | 0.061533 | 0.061533 | 0.0 | 0.14 Other | | 0.0052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221932 ave 221932 max 221932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221932 Ave neighs/atom = 110.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835496133506, Press = 0.0596155095663981 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -10431.487 -10431.487 -10512.757 -10512.757 314.5233 314.5233 28088.637 28088.637 -1442.304 -1442.304 162000 -10434.964 -10434.964 -10514.864 -10514.864 309.21944 309.21944 28072.523 28072.523 -826.09837 -826.09837 Loop time of 44.0545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.699 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.973 | 43.973 | 43.973 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 0.03 Output | 2.9575e-05 | 2.9575e-05 | 2.9575e-05 | 0.0 | 0.00 Modify | 0.061541 | 0.061541 | 0.061541 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221698 ave 221698 max 221698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221698 Ave neighs/atom = 110.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.843014854462, Press = -0.322106770342174 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -10434.964 -10434.964 -10514.864 -10514.864 309.21944 309.21944 28072.523 28072.523 -826.09837 -826.09837 163000 -10432.05 -10432.05 -10512.953 -10512.953 313.1034 313.1034 28032.42 28032.42 1456.8509 1456.8509 Loop time of 43.9272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.202 hours/ns, 22.765 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.846 | 43.846 | 43.846 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.03 Output | 2.2182e-05 | 2.2182e-05 | 2.2182e-05 | 0.0 | 0.00 Modify | 0.061543 | 0.061543 | 0.061543 | 0.0 | 0.14 Other | | 0.005172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221822 ave 221822 max 221822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221822 Ave neighs/atom = 110.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.845268529815, Press = -0.23896117085622 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -10432.05 -10432.05 -10512.953 -10512.953 313.1034 313.1034 28032.42 28032.42 1456.8509 1456.8509 164000 -10432.356 -10432.356 -10515.087 -10515.087 320.17846 320.17846 28032.632 28032.632 1304.4219 1304.4219 Loop time of 43.9485 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.754 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.867 | 43.867 | 43.867 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 0.03 Output | 2.9546e-05 | 2.9546e-05 | 2.9546e-05 | 0.0 | 0.00 Modify | 0.061529 | 0.061529 | 0.061529 | 0.0 | 0.14 Other | | 0.005205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221760 ave 221760 max 221760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221760 Ave neighs/atom = 110.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85544170031, Press = 0.167808839146215 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -10432.356 -10432.356 -10515.087 -10515.087 320.17846 320.17846 28032.632 28032.632 1304.4219 1304.4219 165000 -10432.482 -10432.482 -10513.561 -10513.561 313.78084 313.78084 28035.731 28035.731 1174.8847 1174.8847 Loop time of 44.0107 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.225 hours/ns, 22.722 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.929 | 43.929 | 43.929 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 0.03 Output | 2.2042e-05 | 2.2042e-05 | 2.2042e-05 | 0.0 | 0.00 Modify | 0.061517 | 0.061517 | 0.061517 | 0.0 | 0.14 Other | | 0.005183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221962 ave 221962 max 221962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221962 Ave neighs/atom = 110.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.858448856745, Press = 0.309473193358273 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -10432.482 -10432.482 -10513.561 -10513.561 313.78084 313.78084 28035.731 28035.731 1174.8847 1174.8847 166000 -10434.102 -10434.102 -10514.255 -10514.255 310.20014 310.20014 28044.727 28044.727 558.38526 558.38526 Loop time of 43.9431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.861 | 43.861 | 43.861 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 3.3593e-05 | 3.3593e-05 | 3.3593e-05 | 0.0 | 0.00 Modify | 0.061634 | 0.061634 | 0.061634 | 0.0 | 0.14 Other | | 0.005238 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221880 ave 221880 max 221880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221880 Ave neighs/atom = 110.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879308859746, Press = 0.406938328769663 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -10434.102 -10434.102 -10514.255 -10514.255 310.20014 310.20014 28044.727 28044.727 558.38526 558.38526 167000 -10430.84 -10430.84 -10513.465 -10513.465 319.76713 319.76713 28078.131 28078.131 -1238.085 -1238.085 Loop time of 43.9628 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.747 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.881 | 43.881 | 43.881 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014765 | 0.014765 | 0.014765 | 0.0 | 0.03 Output | 2.2372e-05 | 2.2372e-05 | 2.2372e-05 | 0.0 | 0.00 Modify | 0.06152 | 0.06152 | 0.06152 | 0.0 | 0.14 Other | | 0.005198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221958 ave 221958 max 221958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221958 Ave neighs/atom = 110.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890366854969, Press = 0.52343673772443 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -10430.84 -10430.84 -10513.465 -10513.465 319.76713 319.76713 28078.131 28078.131 -1238.085 -1238.085 168000 -10435.351 -10435.351 -10514.288 -10514.288 305.49429 305.49429 28129.256 28129.256 -4062.7071 -4062.7071 Loop time of 43.9332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.204 hours/ns, 22.762 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.852 | 43.852 | 43.852 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 0.03 Output | 3.0608e-05 | 3.0608e-05 | 3.0608e-05 | 0.0 | 0.00 Modify | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.14 Other | | 0.00525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221632 ave 221632 max 221632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221632 Ave neighs/atom = 110.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906498890728, Press = 0.355302055064858 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -10435.351 -10435.351 -10514.288 -10514.288 305.49429 305.49429 28129.256 28129.256 -4062.7071 -4062.7071 169000 -10430.808 -10430.808 -10512.398 -10512.398 315.76274 315.76274 28098.938 28098.938 -2099.1879 -2099.1879 Loop time of 44.0311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.95 | 43.95 | 43.95 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014762 | 0.014762 | 0.014762 | 0.0 | 0.03 Output | 2.8774e-05 | 2.8774e-05 | 2.8774e-05 | 0.0 | 0.00 Modify | 0.061451 | 0.061451 | 0.061451 | 0.0 | 0.14 Other | | 0.00518 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221682 ave 221682 max 221682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221682 Ave neighs/atom = 110.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911726591662, Press = 0.0923291165725594 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -10430.808 -10430.808 -10512.398 -10512.398 315.76274 315.76274 28098.938 28098.938 -2099.1879 -2099.1879 170000 -10434.709 -10434.709 -10516.196 -10516.196 315.36484 315.36484 28069.351 28069.351 -1033.3925 -1033.3925 Loop time of 43.9904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.220 hours/ns, 22.732 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.909 | 43.909 | 43.909 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014805 | 0.014805 | 0.014805 | 0.0 | 0.03 Output | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 | 0.0 | 0.00 Modify | 0.061523 | 0.061523 | 0.061523 | 0.0 | 0.14 Other | | 0.005183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221752 ave 221752 max 221752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221752 Ave neighs/atom = 110.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925490469573, Press = -0.0440651165773081 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -10434.709 -10434.709 -10516.196 -10516.196 315.36484 315.36484 28069.351 28069.351 -1033.3925 -1033.3925 171000 -10433.747 -10433.747 -10514.155 -10514.155 311.18702 311.18702 28040.063 28040.063 818.35108 818.35108 Loop time of 43.9619 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.747 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.88 | 43.88 | 43.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 0.03 Output | 2.1901e-05 | 2.1901e-05 | 2.1901e-05 | 0.0 | 0.00 Modify | 0.061531 | 0.061531 | 0.061531 | 0.0 | 0.14 Other | | 0.005176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221936 ave 221936 max 221936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221936 Ave neighs/atom = 110.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.939439107092, Press = -0.0280170267011863 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -10433.747 -10433.747 -10514.155 -10514.155 311.18702 311.18702 28040.063 28040.063 818.35108 818.35108 172000 -10435.978 -10435.978 -10515.013 -10515.013 305.87122 305.87122 28018.195 28018.195 1797.8389 1797.8389 Loop time of 43.954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.751 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.872 | 43.872 | 43.872 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 0.03 Output | 3.0488e-05 | 3.0488e-05 | 3.0488e-05 | 0.0 | 0.00 Modify | 0.061553 | 0.061553 | 0.061553 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221840 ave 221840 max 221840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221840 Ave neighs/atom = 110.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94168811817, Press = 0.0976742649316974 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -10435.978 -10435.978 -10515.013 -10515.013 305.87122 305.87122 28018.195 28018.195 1797.8389 1797.8389 173000 -10432.695 -10432.695 -10514.979 -10514.979 318.45052 318.45052 28004.281 28004.281 2681.8428 2681.8428 Loop time of 43.8795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.189 hours/ns, 22.790 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.798 | 43.798 | 43.798 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 0.03 Output | 3.1239e-05 | 3.1239e-05 | 3.1239e-05 | 0.0 | 0.00 Modify | 0.061516 | 0.061516 | 0.061516 | 0.0 | 0.14 Other | | 0.005201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221954 ave 221954 max 221954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221954 Ave neighs/atom = 110.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941239829422, Press = 0.280852484963852 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -10432.695 -10432.695 -10514.979 -10514.979 318.45052 318.45052 28004.281 28004.281 2681.8428 2681.8428 174000 -10436.223 -10436.223 -10517.534 -10517.534 314.68214 314.68214 28002.073 28002.073 2528.3321 2528.3321 Loop time of 43.978 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.216 hours/ns, 22.739 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.896 | 43.896 | 43.896 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014732 | 0.014732 | 0.014732 | 0.0 | 0.03 Output | 3.2231e-05 | 3.2231e-05 | 3.2231e-05 | 0.0 | 0.00 Modify | 0.061566 | 0.061566 | 0.061566 | 0.0 | 0.14 Other | | 0.005204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222052 ave 222052 max 222052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222052 Ave neighs/atom = 111.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943492451528, Press = 0.60389776235865 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -10436.223 -10436.223 -10517.534 -10517.534 314.68214 314.68214 28002.073 28002.073 2528.3321 2528.3321 175000 -10432.758 -10432.758 -10513.973 -10513.973 314.31123 314.31123 28049.731 28049.731 426.87545 426.87545 Loop time of 44.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.723 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.926 | 43.926 | 43.926 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 0.03 Output | 2.2362e-05 | 2.2362e-05 | 2.2362e-05 | 0.0 | 0.00 Modify | 0.061505 | 0.061505 | 0.061505 | 0.0 | 0.14 Other | | 0.00518 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222254 ave 222254 max 222254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222254 Ave neighs/atom = 111.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.93021472008, Press = 0.638073994386713 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -10432.758 -10432.758 -10513.973 -10513.973 314.31123 314.31123 28049.731 28049.731 426.87545 426.87545 176000 -10436.416 -10436.416 -10517.414 -10517.414 313.47023 313.47023 28065.434 28065.434 -819.45046 -819.45046 Loop time of 44.0726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.991 | 43.991 | 43.991 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01488 | 0.01488 | 0.01488 | 0.0 | 0.03 Output | 2.9836e-05 | 2.9836e-05 | 2.9836e-05 | 0.0 | 0.00 Modify | 0.061544 | 0.061544 | 0.061544 | 0.0 | 0.14 Other | | 0.005189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221820 ave 221820 max 221820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221820 Ave neighs/atom = 110.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.927514552371, Press = 0.362730828182683 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -10436.416 -10436.416 -10517.414 -10517.414 313.47023 313.47023 28065.434 28065.434 -819.45046 -819.45046 177000 -10431.579 -10431.579 -10513.676 -10513.676 317.72555 317.72555 28082.74 28082.74 -1517.0711 -1517.0711 Loop time of 44.0412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.706 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.96 | 43.96 | 43.96 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.06157 | 0.06157 | 0.06157 | 0.0 | 0.14 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918771843497, Press = 0.252661616134868 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -10431.579 -10431.579 -10513.676 -10513.676 317.72555 317.72555 28082.74 28082.74 -1517.0711 -1517.0711 178000 -10431.652 -10431.652 -10512.505 -10512.505 312.90821 312.90821 28082.359 28082.359 -1334.5085 -1334.5085 Loop time of 43.9645 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.746 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.883 | 43.883 | 43.883 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.03 Output | 2.2092e-05 | 2.2092e-05 | 2.2092e-05 | 0.0 | 0.00 Modify | 0.061519 | 0.061519 | 0.061519 | 0.0 | 0.14 Other | | 0.005201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221600 ave 221600 max 221600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221600 Ave neighs/atom = 110.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917010704044, Press = 0.0898741299923544 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -10431.652 -10431.652 -10512.505 -10512.505 312.90821 312.90821 28082.359 28082.359 -1334.5085 -1334.5085 179000 -10437.319 -10437.319 -10516.263 -10516.263 305.52185 305.52185 28075.261 28075.261 -1208.2321 -1208.2321 Loop time of 43.9486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.754 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.867 | 43.867 | 43.867 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 0.03 Output | 3.0317e-05 | 3.0317e-05 | 3.0317e-05 | 0.0 | 0.00 Modify | 0.061572 | 0.061572 | 0.061572 | 0.0 | 0.14 Other | | 0.005171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221528 ave 221528 max 221528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221528 Ave neighs/atom = 110.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913743933587, Press = -0.252116897954824 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -10437.319 -10437.319 -10516.263 -10516.263 305.52185 305.52185 28075.261 28075.261 -1208.2321 -1208.2321 180000 -10431.414 -10431.414 -10512.916 -10512.916 315.42112 315.42112 28040.867 28040.867 962.97307 962.97307 Loop time of 44.0327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.231 hours/ns, 22.710 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.951 | 43.951 | 43.951 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.03 Output | 5.2038e-05 | 5.2038e-05 | 5.2038e-05 | 0.0 | 0.00 Modify | 0.061552 | 0.061552 | 0.061552 | 0.0 | 0.14 Other | | 0.005253 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905687947447, Press = -0.200212200487161 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -10431.414 -10431.414 -10512.916 -10512.916 315.42112 315.42112 28040.867 28040.867 962.97307 962.97307 181000 -10432.827 -10432.827 -10515.769 -10515.769 320.99392 320.99392 28021.931 28021.931 1719.1477 1719.1477 Loop time of 43.9693 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.214 hours/ns, 22.743 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.888 | 43.888 | 43.888 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 0.03 Output | 2.8834e-05 | 2.8834e-05 | 2.8834e-05 | 0.0 | 0.00 Modify | 0.06155 | 0.06155 | 0.06155 | 0.0 | 0.14 Other | | 0.00519 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221804 ave 221804 max 221804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221804 Ave neighs/atom = 110.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902671323478, Press = 0.040383827495463 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -10432.827 -10432.827 -10515.769 -10515.769 320.99392 320.99392 28021.931 28021.931 1719.1477 1719.1477 182000 -10434.115 -10434.115 -10513.146 -10513.146 305.86043 305.86043 28020.752 28020.752 2054.5547 2054.5547 Loop time of 44.1526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.265 hours/ns, 22.649 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.071 | 44.071 | 44.071 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.03 Output | 2.2091e-05 | 2.2091e-05 | 2.2091e-05 | 0.0 | 0.00 Modify | 0.061434 | 0.061434 | 0.061434 | 0.0 | 0.14 Other | | 0.005177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222082 ave 222082 max 222082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222082 Ave neighs/atom = 111.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905416769945, Press = 0.333337130076196 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -10434.115 -10434.115 -10513.146 -10513.146 305.86043 305.86043 28020.752 28020.752 2054.5547 2054.5547 183000 -10433.213 -10433.213 -10514.078 -10514.078 312.95427 312.95427 28046.461 28046.461 520.57495 520.57495 Loop time of 43.9519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.87 | 43.87 | 43.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 0.03 Output | 4.9904e-05 | 4.9904e-05 | 4.9904e-05 | 0.0 | 0.00 Modify | 0.061525 | 0.061525 | 0.061525 | 0.0 | 0.14 Other | | 0.005196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221910 ave 221910 max 221910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221910 Ave neighs/atom = 110.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.920396931746, Press = 0.406593111372988 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -10433.213 -10433.213 -10514.078 -10514.078 312.95427 312.95427 28046.461 28046.461 520.57495 520.57495 184000 -10438.58 -10438.58 -10517.085 -10517.085 303.82287 303.82287 28063.686 28063.686 -692.50291 -692.50291 Loop time of 43.9971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.729 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.916 | 43.916 | 43.916 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 0.03 Output | 3.0327e-05 | 3.0327e-05 | 3.0327e-05 | 0.0 | 0.00 Modify | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.14 Other | | 0.005237 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221870 ave 221870 max 221870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221870 Ave neighs/atom = 110.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.912486975348, Press = 0.419185277387179 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -10438.58 -10438.58 -10517.085 -10517.085 303.82287 303.82287 28063.686 28063.686 -692.50291 -692.50291 185000 -10433.92 -10433.92 -10514.627 -10514.627 312.34567 312.34567 28100.488 28100.488 -2406.6114 -2406.6114 Loop time of 44.0639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.982 | 43.982 | 43.982 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.03 Output | 3.3583e-05 | 3.3583e-05 | 3.3583e-05 | 0.0 | 0.00 Modify | 0.061529 | 0.061529 | 0.061529 | 0.0 | 0.14 Other | | 0.005194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221992 ave 221992 max 221992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221992 Ave neighs/atom = 110.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.910523755669, Press = 0.266677632442174 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -10433.92 -10433.92 -10514.627 -10514.627 312.34567 312.34567 28100.488 28100.488 -2406.6114 -2406.6114 186000 -10433.028 -10433.028 -10514.519 -10514.519 315.37682 315.37682 28112.634 28112.634 -3106.63 -3106.63 Loop time of 44.1178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.036 | 44.036 | 44.036 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 0.03 Output | 2.2733e-05 | 2.2733e-05 | 2.2733e-05 | 0.0 | 0.00 Modify | 0.061506 | 0.061506 | 0.061506 | 0.0 | 0.14 Other | | 0.005192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221808 ave 221808 max 221808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221808 Ave neighs/atom = 110.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89975416216, Press = -0.0517212364533013 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -10433.028 -10433.028 -10514.519 -10514.519 315.37682 315.37682 28112.634 28112.634 -3106.63 -3106.63 187000 -10432.452 -10432.452 -10515.57 -10515.57 321.67624 321.67624 28070.728 28070.728 -866.1634 -866.1634 Loop time of 44.0869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.246 hours/ns, 22.682 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.005 | 44.005 | 44.005 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 0.03 Output | 3.4515e-05 | 3.4515e-05 | 3.4515e-05 | 0.0 | 0.00 Modify | 0.061512 | 0.061512 | 0.061512 | 0.0 | 0.14 Other | | 0.005197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221672 ave 221672 max 221672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221672 Ave neighs/atom = 110.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893186523294, Press = -0.104640602293733 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -10432.452 -10432.452 -10515.57 -10515.57 321.67624 321.67624 28070.728 28070.728 -866.1634 -866.1634 188000 -10433.368 -10433.368 -10513.785 -10513.785 311.22213 311.22213 28043.223 28043.223 736.52215 736.52215 Loop time of 43.9741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.741 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.892 | 43.892 | 43.892 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 0.03 Output | 5.0425e-05 | 5.0425e-05 | 5.0425e-05 | 0.0 | 0.00 Modify | 0.061542 | 0.061542 | 0.061542 | 0.0 | 0.14 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221834 ave 221834 max 221834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221834 Ave neighs/atom = 110.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88623995089, Press = 0.0510418222384135 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -10433.368 -10433.368 -10513.785 -10513.785 311.22213 311.22213 28043.223 28043.223 736.52215 736.52215 189000 -10434.752 -10434.752 -10514.106 -10514.106 307.10978 307.10978 28030.993 28030.993 1173.4663 1173.4663 Loop time of 44.0533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.972 | 43.972 | 43.972 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 0.03 Output | 2.8303e-05 | 2.8303e-05 | 2.8303e-05 | 0.0 | 0.00 Modify | 0.061655 | 0.061655 | 0.061655 | 0.0 | 0.14 Other | | 0.005294 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221950 ave 221950 max 221950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221950 Ave neighs/atom = 110.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884874895336, Press = 0.207161618822454 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -10434.752 -10434.752 -10514.106 -10514.106 307.10978 307.10978 28030.993 28030.993 1173.4663 1173.4663 190000 -10433.145 -10433.145 -10513.076 -10513.076 309.34039 309.34039 28035.409 28035.409 1174.6544 1174.6544 Loop time of 44.0341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.710 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.952 | 43.952 | 43.952 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 0.03 Output | 4.3332e-05 | 4.3332e-05 | 4.3332e-05 | 0.0 | 0.00 Modify | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.14 Other | | 0.005263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221934 ave 221934 max 221934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221934 Ave neighs/atom = 110.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883560148124, Press = 0.322453372031367 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -10433.145 -10433.145 -10513.076 -10513.076 309.34039 309.34039 28035.409 28035.409 1174.6544 1174.6544 191000 -10436.536 -10436.536 -10515.631 -10515.631 306.10506 306.10506 28044.286 28044.286 371.27519 371.27519 Loop time of 44.193 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.628 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.111 | 44.111 | 44.111 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 0.03 Output | 6.9922e-05 | 6.9922e-05 | 6.9922e-05 | 0.0 | 0.00 Modify | 0.061802 | 0.061802 | 0.061802 | 0.0 | 0.14 Other | | 0.005321 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221870 ave 221870 max 221870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221870 Ave neighs/atom = 110.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881769352167, Press = 0.409707912966057 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -10436.536 -10436.536 -10515.631 -10515.631 306.10506 306.10506 28044.286 28044.286 371.27519 371.27519 192000 -10432.526 -10432.526 -10514.415 -10514.415 316.92052 316.92052 28074.779 28074.779 -1021.2904 -1021.2904 Loop time of 44.183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.633 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.101 | 44.101 | 44.101 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.03 Output | 3.0949e-05 | 3.0949e-05 | 3.0949e-05 | 0.0 | 0.00 Modify | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.14 Other | | 0.005229 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222062 ave 222062 max 222062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222062 Ave neighs/atom = 111.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875472322853, Press = 0.430067508985812 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -10432.526 -10432.526 -10514.415 -10514.415 316.92052 316.92052 28074.779 28074.779 -1021.2904 -1021.2904 193000 -10436.543 -10436.543 -10516.308 -10516.308 308.70012 308.70012 28095.055 28095.055 -2396.9252 -2396.9252 Loop time of 44.082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44 | 44 | 44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 0.03 Output | 2.684e-05 | 2.684e-05 | 2.684e-05 | 0.0 | 0.00 Modify | 0.061582 | 0.061582 | 0.061582 | 0.0 | 0.14 Other | | 0.005208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221848 ave 221848 max 221848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221848 Ave neighs/atom = 110.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864086043696, Press = 0.281600258056299 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -10436.543 -10436.543 -10516.308 -10516.308 308.70012 308.70012 28095.055 28095.055 -2396.9252 -2396.9252 194000 -10432.493 -10432.493 -10515.037 -10515.037 319.45348 319.45348 28097.255 28097.255 -2316.4541 -2316.4541 Loop time of 44.1649 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.268 hours/ns, 22.642 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.083 | 44.083 | 44.083 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.03 Output | 3.5096e-05 | 3.5096e-05 | 3.5096e-05 | 0.0 | 0.00 Modify | 0.061802 | 0.061802 | 0.061802 | 0.0 | 0.14 Other | | 0.005209 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221914 ave 221914 max 221914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221914 Ave neighs/atom = 110.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864779898891, Press = 0.00403483606223827 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -10432.493 -10432.493 -10515.037 -10515.037 319.45348 319.45348 28097.255 28097.255 -2316.4541 -2316.4541 195000 -10435.259 -10435.259 -10513.82 -10513.82 304.04179 304.04179 28061.835 28061.835 -342.27487 -342.27487 Loop time of 44.02 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.228 hours/ns, 22.717 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.938 | 43.938 | 43.938 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.03 Output | 4.4985e-05 | 4.4985e-05 | 4.4985e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.14 Other | | 0.005238 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221628 ave 221628 max 221628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221628 Ave neighs/atom = 110.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854052900932, Press = 0.0185570205100807 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -10435.259 -10435.259 -10513.82 -10513.82 304.04179 304.04179 28061.835 28061.835 -342.27487 -342.27487 196000 -10432.308 -10432.308 -10511.893 -10511.893 308.00205 308.00205 28059.758 28059.758 -109.21638 -109.21638 Loop time of 44.1326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.051 | 44.051 | 44.051 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 0.03 Output | 3.0387e-05 | 3.0387e-05 | 3.0387e-05 | 0.0 | 0.00 Modify | 0.061703 | 0.061703 | 0.061703 | 0.0 | 0.14 Other | | 0.005225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221860 ave 221860 max 221860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221860 Ave neighs/atom = 110.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85924059831, Press = 0.120041515573885 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -10432.308 -10432.308 -10511.893 -10511.893 308.00205 308.00205 28059.758 28059.758 -109.21638 -109.21638 197000 -10434.335 -10434.335 -10515.078 -10515.078 312.48276 312.48276 28044.59 28044.59 580.68293 580.68293 Loop time of 44.1142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.254 hours/ns, 22.668 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.032 | 44.032 | 44.032 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 0.03 Output | 5.7027e-05 | 5.7027e-05 | 5.7027e-05 | 0.0 | 0.00 Modify | 0.061662 | 0.061662 | 0.061662 | 0.0 | 0.14 Other | | 0.005219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221666 ave 221666 max 221666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221666 Ave neighs/atom = 110.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.847808391545, Press = 0.191041010886435 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -10434.335 -10434.335 -10515.078 -10515.078 312.48276 312.48276 28044.59 28044.59 580.68293 580.68293 198000 -10435.808 -10435.808 -10515.337 -10515.337 307.78681 307.78681 28042.39 28042.39 792.08303 792.08303 Loop time of 44.2402 on 1 procs for 1000 steps with 2000 atoms Performance: 1.953 ns/day, 12.289 hours/ns, 22.604 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.158 | 44.158 | 44.158 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.03 Output | 3.4475e-05 | 3.4475e-05 | 3.4475e-05 | 0.0 | 0.00 Modify | 0.06178 | 0.06178 | 0.06178 | 0.0 | 0.14 Other | | 0.005217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222018 ave 222018 max 222018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222018 Ave neighs/atom = 111.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844753888017, Press = 0.281030690533984 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -10435.808 -10435.808 -10515.337 -10515.337 307.78681 307.78681 28042.39 28042.39 792.08303 792.08303 199000 -10431.343 -10431.343 -10514.262 -10514.262 320.90681 320.90681 28055.535 28055.535 70.437812 70.437812 Loop time of 44.1733 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.270 hours/ns, 22.638 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.091 | 44.091 | 44.091 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.03 Output | 4.4544e-05 | 4.4544e-05 | 4.4544e-05 | 0.0 | 0.00 Modify | 0.061788 | 0.061788 | 0.061788 | 0.0 | 0.14 Other | | 0.005229 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221972 ave 221972 max 221972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221972 Ave neighs/atom = 110.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844968405731, Press = 0.481463918634464 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -10431.343 -10431.343 -10514.262 -10514.262 320.90681 320.90681 28055.535 28055.535 70.437812 70.437812 200000 -10435.245 -10435.245 -10514.174 -10514.174 305.46265 305.46265 28082.951 28082.951 -1439.3762 -1439.3762 Loop time of 44.2174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.283 hours/ns, 22.616 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.135 | 44.135 | 44.135 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 0.03 Output | 4.6678e-05 | 4.6678e-05 | 4.6678e-05 | 0.0 | 0.00 Modify | 0.06181 | 0.06181 | 0.06181 | 0.0 | 0.14 Other | | 0.005248 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221812 ave 221812 max 221812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221812 Ave neighs/atom = 110.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859168227908, Press = 0.468666295932392 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -10435.245 -10435.245 -10514.174 -10514.174 305.46265 305.46265 28082.951 28082.951 -1439.3762 -1439.3762 201000 -10428.94 -10428.94 -10511.002 -10511.002 317.58645 317.58645 28108.584 28108.584 -2452.715 -2452.715 Loop time of 44.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.262 hours/ns, 22.653 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.062 | 44.062 | 44.062 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 0.03 Output | 4.1338e-05 | 4.1338e-05 | 4.1338e-05 | 0.0 | 0.00 Modify | 0.061883 | 0.061883 | 0.061883 | 0.0 | 0.14 Other | | 0.00527 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221792 ave 221792 max 221792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221792 Ave neighs/atom = 110.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868161261982, Press = 0.199591963180394 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -10428.94 -10428.94 -10511.002 -10511.002 317.58645 317.58645 28108.584 28108.584 -2452.715 -2452.715 202000 -10435.263 -10435.263 -10516.234 -10516.234 313.3658 313.3658 28078.435 28078.435 -1436.8582 -1436.8582 Loop time of 44.1185 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.666 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.036 | 44.036 | 44.036 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.03 Output | 5.293e-05 | 5.293e-05 | 5.293e-05 | 0.0 | 0.00 Modify | 0.061913 | 0.061913 | 0.061913 | 0.0 | 0.14 Other | | 0.005298 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221526 ave 221526 max 221526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221526 Ave neighs/atom = 110.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876314481085, Press = 0.0609305819710716 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -10435.263 -10435.263 -10516.234 -10516.234 313.3658 313.3658 28078.435 28078.435 -1436.8582 -1436.8582 203000 -10435.557 -10435.557 -10515.505 -10515.505 309.4045 309.4045 28063.315 28063.315 -508.77064 -508.77064 Loop time of 44.0807 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.686 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.999 | 43.999 | 43.999 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 0.03 Output | 4.1609e-05 | 4.1609e-05 | 4.1609e-05 | 0.0 | 0.00 Modify | 0.061862 | 0.061862 | 0.061862 | 0.0 | 0.14 Other | | 0.005269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221952 ave 221952 max 221952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221952 Ave neighs/atom = 110.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881076918415, Press = 0.0464566578058538 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -10435.557 -10435.557 -10515.505 -10515.505 309.4045 309.4045 28063.315 28063.315 -508.77064 -508.77064 204000 -10433.774 -10433.774 -10514.162 -10514.162 311.10751 311.10751 28049.586 28049.586 266.56641 266.56641 Loop time of 44.1445 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.262 hours/ns, 22.653 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.062 | 44.062 | 44.062 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 0.03 Output | 4.0637e-05 | 4.0637e-05 | 4.0637e-05 | 0.0 | 0.00 Modify | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.14 Other | | 0.005248 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222018 ave 222018 max 222018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222018 Ave neighs/atom = 111.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87845960117, Press = 0.129427427110747 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -10433.774 -10433.774 -10514.162 -10514.162 311.10751 311.10751 28049.586 28049.586 266.56641 266.56641 205000 -10432.207 -10432.207 -10512.753 -10512.753 311.72398 311.72398 28050.049 28050.049 532.47561 532.47561 Loop time of 44.2262 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.285 hours/ns, 22.611 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.144 | 44.144 | 44.144 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.03 Output | 3.699e-05 | 3.699e-05 | 3.699e-05 | 0.0 | 0.00 Modify | 0.061869 | 0.061869 | 0.061869 | 0.0 | 0.14 Other | | 0.005243 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221908 ave 221908 max 221908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221908 Ave neighs/atom = 110.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88065517501, Press = 0.179407011826107 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -10432.207 -10432.207 -10512.753 -10512.753 311.72398 311.72398 28050.049 28050.049 532.47561 532.47561 206000 -10432.632 -10432.632 -10513.448 -10513.448 312.76326 312.76326 28056.918 28056.918 79.928647 79.928647 Loop time of 44.1501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.068 | 44.068 | 44.068 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 0.03 Output | 4.3763e-05 | 4.3763e-05 | 4.3763e-05 | 0.0 | 0.00 Modify | 0.061772 | 0.061772 | 0.061772 | 0.0 | 0.14 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221898 ave 221898 max 221898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221898 Ave neighs/atom = 110.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879284314867, Press = 0.148544207108097 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -10432.632 -10432.632 -10513.448 -10513.448 312.76326 312.76326 28056.918 28056.918 79.928647 79.928647 207000 -10432.095 -10432.095 -10514.121 -10514.121 317.44855 317.44855 28057.745 28057.745 -145.24405 -145.24405 Loop time of 44.1032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.021 | 44.021 | 44.021 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.03 Output | 4.275e-05 | 4.275e-05 | 4.275e-05 | 0.0 | 0.00 Modify | 0.06177 | 0.06177 | 0.06177 | 0.0 | 0.14 Other | | 0.005271 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221858 ave 221858 max 221858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221858 Ave neighs/atom = 110.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885949113746, Press = 0.0463808141729195 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -10432.095 -10432.095 -10514.121 -10514.121 317.44855 317.44855 28057.745 28057.745 -145.24405 -145.24405 208000 -10435.418 -10435.418 -10514.867 -10514.867 307.47532 307.47532 28036.482 28036.482 881.64399 881.64399 Loop time of 44.0916 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.248 hours/ns, 22.680 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.01 | 44.01 | 44.01 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 0.03 Output | 3.8062e-05 | 3.8062e-05 | 3.8062e-05 | 0.0 | 0.00 Modify | 0.06183 | 0.06183 | 0.06183 | 0.0 | 0.14 Other | | 0.005256 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221898 ave 221898 max 221898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221898 Ave neighs/atom = 110.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884219914288, Press = 0.111571876184833 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -10435.418 -10435.418 -10514.867 -10514.867 307.47532 307.47532 28036.482 28036.482 881.64399 881.64399 209000 -10432.846 -10432.846 -10513.732 -10513.732 313.03964 313.03964 28023.824 28023.824 1797.7372 1797.7372 Loop time of 44.1593 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.266 hours/ns, 22.645 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.077 | 44.077 | 44.077 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 0.03 Output | 4.4755e-05 | 4.4755e-05 | 4.4755e-05 | 0.0 | 0.00 Modify | 0.061828 | 0.061828 | 0.061828 | 0.0 | 0.14 Other | | 0.005266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222020 ave 222020 max 222020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222020 Ave neighs/atom = 111.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873295565843, Press = 0.298013368322461 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -10432.846 -10432.846 -10513.732 -10513.732 313.03964 313.03964 28023.824 28023.824 1797.7372 1797.7372 210000 -10432.359 -10432.359 -10515.262 -10515.262 320.84396 320.84396 28042.337 28042.337 799.86487 799.86487 Loop time of 44.1535 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.265 hours/ns, 22.648 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.071 | 44.071 | 44.071 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 0.03 Output | 3.8693e-05 | 3.8693e-05 | 3.8693e-05 | 0.0 | 0.00 Modify | 0.061826 | 0.061826 | 0.061826 | 0.0 | 0.14 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221842 ave 221842 max 221842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221842 Ave neighs/atom = 110.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87108369195, Press = 0.490120562524115 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -10432.359 -10432.359 -10515.262 -10515.262 320.84396 320.84396 28042.337 28042.337 799.86487 799.86487 211000 -10433.788 -10433.788 -10514.691 -10514.691 313.10136 313.10136 28075.279 28075.279 -867.73055 -867.73055 Loop time of 44.2237 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.612 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.142 | 44.142 | 44.142 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 0.03 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.06182 | 0.06182 | 0.06182 | 0.0 | 0.14 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222044 ave 222044 max 222044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222044 Ave neighs/atom = 111.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875348499783, Press = 0.430696388333486 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -10433.788 -10433.788 -10514.691 -10514.691 313.10136 313.10136 28075.279 28075.279 -867.73055 -867.73055 212000 -10433.683 -10433.683 -10515.603 -10515.603 317.03958 317.03958 28091.471 28091.471 -2110.7342 -2110.7342 Loop time of 44.0508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.236 hours/ns, 22.701 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.969 | 43.969 | 43.969 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 0.03 Output | 3.8032e-05 | 3.8032e-05 | 3.8032e-05 | 0.0 | 0.00 Modify | 0.061903 | 0.061903 | 0.061903 | 0.0 | 0.14 Other | | 0.005297 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221882 ave 221882 max 221882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221882 Ave neighs/atom = 110.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893848953405, Press = 0.227722395860074 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -10433.683 -10433.683 -10515.603 -10515.603 317.03958 317.03958 28091.471 28091.471 -2110.7342 -2110.7342 213000 -10430.353 -10430.353 -10514.022 -10514.022 323.80953 323.80953 28072.368 28072.368 -944.50935 -944.50935 Loop time of 44.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.709 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.953 | 43.953 | 43.953 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014801 | 0.014801 | 0.014801 | 0.0 | 0.03 Output | 4.4824e-05 | 4.4824e-05 | 4.4824e-05 | 0.0 | 0.00 Modify | 0.06185 | 0.06185 | 0.06185 | 0.0 | 0.14 Other | | 0.005266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221884 ave 221884 max 221884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221884 Ave neighs/atom = 110.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898665194756, Press = 0.130512303523114 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -10430.353 -10430.353 -10514.022 -10514.022 323.80953 323.80953 28072.368 28072.368 -944.50935 -944.50935 214000 -10434.453 -10434.453 -10513.214 -10513.214 304.81062 304.81062 28055.673 28055.673 -100.24638 -100.24638 Loop time of 44.0942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.248 hours/ns, 22.679 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.012 | 44.012 | 44.012 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.03 Output | 4.6077e-05 | 4.6077e-05 | 4.6077e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.14 Other | | 0.005261 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221770 ave 221770 max 221770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221770 Ave neighs/atom = 110.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899232502115, Press = 0.109658096693881 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -10434.453 -10434.453 -10513.214 -10513.214 304.81062 304.81062 28055.673 28055.673 -100.24638 -100.24638 215000 -10430.593 -10430.593 -10512.838 -10512.838 318.29723 318.29723 28060.47 28060.47 -124.77256 -124.77256 Loop time of 44.097 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.249 hours/ns, 22.677 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.015 | 44.015 | 44.015 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 0.03 Output | 4.1097e-05 | 4.1097e-05 | 4.1097e-05 | 0.0 | 0.00 Modify | 0.061785 | 0.061785 | 0.061785 | 0.0 | 0.14 Other | | 0.005261 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221754 ave 221754 max 221754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221754 Ave neighs/atom = 110.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9011236397, Press = 0.0810565459004397 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -10430.593 -10430.593 -10512.838 -10512.838 318.29723 318.29723 28060.47 28060.47 -124.77256 -124.77256 216000 -10435.091 -10435.091 -10514.099 -10514.099 305.77033 305.77033 28049.742 28049.742 169.28326 169.28326 Loop time of 44.1041 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.022 | 44.022 | 44.022 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014807 | 0.014807 | 0.014807 | 0.0 | 0.03 Output | 3.714e-05 | 3.714e-05 | 3.714e-05 | 0.0 | 0.00 Modify | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.14 Other | | 0.005245 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221790 ave 221790 max 221790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221790 Ave neighs/atom = 110.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909030008665, Press = 0.0271640509600378 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -10435.091 -10435.091 -10514.099 -10514.099 305.77033 305.77033 28049.742 28049.742 169.28326 169.28326 217000 -10429.98 -10429.98 -10512.783 -10512.783 320.45755 320.45755 28038.786 28038.786 1087.0801 1087.0801 Loop time of 44.0643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.982 | 43.982 | 43.982 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 0.03 Output | 4.3632e-05 | 4.3632e-05 | 4.3632e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.14 Other | | 0.005275 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221882 ave 221882 max 221882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221882 Ave neighs/atom = 110.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918835192508, Press = 0.0447338887974163 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -10429.98 -10429.98 -10512.783 -10512.783 320.45755 320.45755 28038.786 28038.786 1087.0801 1087.0801 218000 -10433.458 -10433.458 -10514.698 -10514.698 314.40752 314.40752 28016.753 28016.753 2077.5342 2077.5342 Loop time of 44.1232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.256 hours/ns, 22.664 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.041 | 44.041 | 44.041 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.03 Output | 4.3382e-05 | 4.3382e-05 | 4.3382e-05 | 0.0 | 0.00 Modify | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.14 Other | | 0.005264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221810 ave 221810 max 221810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221810 Ave neighs/atom = 110.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915463647206, Press = 0.168223931778813 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -10433.458 -10433.458 -10514.698 -10514.698 314.40752 314.40752 28016.753 28016.753 2077.5342 2077.5342 219000 -10435.723 -10435.723 -10513.069 -10513.069 299.33763 299.33763 28015.382 28015.382 2119.6265 2119.6265 Loop time of 44.1615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.267 hours/ns, 22.644 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.08 | 44.08 | 44.08 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014804 | 0.014804 | 0.014804 | 0.0 | 0.03 Output | 4.0356e-05 | 4.0356e-05 | 4.0356e-05 | 0.0 | 0.00 Modify | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.14 Other | | 0.005272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222058 ave 222058 max 222058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222058 Ave neighs/atom = 111.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911526977782, Press = 0.379036727516326 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -10435.723 -10435.723 -10513.069 -10513.069 299.33763 299.33763 28015.382 28015.382 2119.6265 2119.6265 220000 -10431.304 -10431.304 -10512.804 -10512.804 315.41509 315.41509 28058.066 28058.066 -43.48978 -43.48978 Loop time of 44.1635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.268 hours/ns, 22.643 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.081 | 44.081 | 44.081 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.03 Output | 3.9384e-05 | 3.9384e-05 | 3.9384e-05 | 0.0 | 0.00 Modify | 0.061866 | 0.061866 | 0.061866 | 0.0 | 0.14 Other | | 0.005254 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221836 ave 221836 max 221836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221836 Ave neighs/atom = 110.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903404962063, Press = 0.416455193425098 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -10431.304 -10431.304 -10512.804 -10512.804 315.41509 315.41509 28058.066 28058.066 -43.48978 -43.48978 221000 -10434.719 -10434.719 -10514.5 -10514.5 308.76026 308.76026 28065.999 28065.999 -610.85657 -610.85657 Loop time of 44.0802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.686 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.998 | 43.998 | 43.998 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 0.03 Output | 4.5426e-05 | 4.5426e-05 | 4.5426e-05 | 0.0 | 0.00 Modify | 0.06181 | 0.06181 | 0.06181 | 0.0 | 0.14 Other | | 0.005263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221644 ave 221644 max 221644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221644 Ave neighs/atom = 110.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903126783852, Press = 0.241776431662789 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -10434.719 -10434.719 -10514.5 -10514.5 308.76026 308.76026 28065.999 28065.999 -610.85657 -610.85657 222000 -10429.891 -10429.891 -10510.927 -10510.927 313.61807 313.61807 28068.69 28068.69 -346.96787 -346.96787 Loop time of 44.1 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.250 hours/ns, 22.676 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.018 | 44.018 | 44.018 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.03 Output | 4.1067e-05 | 4.1067e-05 | 4.1067e-05 | 0.0 | 0.00 Modify | 0.061865 | 0.061865 | 0.061865 | 0.0 | 0.14 Other | | 0.005296 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221892 ave 221892 max 221892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221892 Ave neighs/atom = 110.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.915808490703, Press = 0.129861026587261 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -10429.891 -10429.891 -10510.927 -10510.927 313.61807 313.61807 28068.69 28068.69 -346.96787 -346.96787 223000 -10435.721 -10435.721 -10512.427 -10512.427 296.86055 296.86055 28059.591 28059.591 -204.4073 -204.4073 Loop time of 44.1455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.652 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.063 | 44.063 | 44.063 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.03 Output | 3.8563e-05 | 3.8563e-05 | 3.8563e-05 | 0.0 | 0.00 Modify | 0.061849 | 0.061849 | 0.061849 | 0.0 | 0.14 Other | | 0.005275 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221728 ave 221728 max 221728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221728 Ave neighs/atom = 110.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923917888558, Press = 0.0871522988243741 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -10435.721 -10435.721 -10512.427 -10512.427 296.86055 296.86055 28059.591 28059.591 -204.4073 -204.4073 224000 -10432.183 -10432.183 -10512.815 -10512.815 312.05612 312.05612 28071.863 28071.863 -677.30473 -677.30473 Loop time of 44.1678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.269 hours/ns, 22.641 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.086 | 44.086 | 44.086 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 0.03 Output | 4.6287e-05 | 4.6287e-05 | 4.6287e-05 | 0.0 | 0.00 Modify | 0.061801 | 0.061801 | 0.061801 | 0.0 | 0.14 Other | | 0.005274 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221766 ave 221766 max 221766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221766 Ave neighs/atom = 110.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930456404113, Press = -0.0376532343937548 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -10432.183 -10432.183 -10512.815 -10512.815 312.05612 312.05612 28071.863 28071.863 -677.30473 -677.30473 225000 -10439.119 -10439.119 -10519.057 -10519.057 309.36999 309.36999 28048.064 28048.064 -59.062457 -59.062457 Loop time of 44.1496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.068 | 44.068 | 44.068 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 0.03 Output | 3.9154e-05 | 3.9154e-05 | 3.9154e-05 | 0.0 | 0.00 Modify | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.14 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221794 ave 221794 max 221794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221794 Ave neighs/atom = 110.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921688368437, Press = -0.184118350778246 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -10439.119 -10439.119 -10519.057 -10519.057 309.36999 309.36999 28048.064 28048.064 -59.062457 -59.062457 226000 -10432.394 -10432.394 -10513.39 -10513.39 313.46353 313.46353 28021.045 28021.045 1977.5778 1977.5778 Loop time of 44.221 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.614 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.139 | 44.139 | 44.139 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 0.03 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.061693 | 0.061693 | 0.061693 | 0.0 | 0.14 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222128 ave 222128 max 222128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222128 Ave neighs/atom = 111.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918554601457, Press = -0.0925507087895158 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -10432.394 -10432.394 -10513.39 -10513.39 313.46353 313.46353 28021.045 28021.045 1977.5778 1977.5778 227000 -10432.724 -10432.724 -10513.845 -10513.845 313.94825 313.94825 28023.149 28023.149 1841.8299 1841.8299 Loop time of 44.2074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.954 ns/day, 12.280 hours/ns, 22.621 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.126 | 44.126 | 44.126 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 0.03 Output | 3.8352e-05 | 3.8352e-05 | 3.8352e-05 | 0.0 | 0.00 Modify | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.14 Other | | 0.005262 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222032 ave 222032 max 222032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222032 Ave neighs/atom = 111.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909740047467, Press = 0.14564669044291 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -10432.724 -10432.724 -10513.845 -10513.845 313.94825 313.94825 28023.149 28023.149 1841.8299 1841.8299 228000 -10431.816 -10431.816 -10514.666 -10514.666 320.63846 320.63846 28044.148 28044.148 716.45887 716.45887 Loop time of 44.113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.254 hours/ns, 22.669 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.031 | 44.031 | 44.031 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.03 Output | 4.4775e-05 | 4.4775e-05 | 4.4775e-05 | 0.0 | 0.00 Modify | 0.061834 | 0.061834 | 0.061834 | 0.0 | 0.14 Other | | 0.005278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221978 ave 221978 max 221978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221978 Ave neighs/atom = 110.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.90600061272, Press = 0.201462759630935 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -10431.816 -10431.816 -10514.666 -10514.666 320.63846 320.63846 28044.148 28044.148 716.45887 716.45887 229000 -10433.255 -10433.255 -10513.585 -10513.585 310.8834 310.8834 28055.837 28055.837 47.073432 47.073432 Loop time of 44.1174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.035 | 44.035 | 44.035 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.03 Output | 4.5516e-05 | 4.5516e-05 | 4.5516e-05 | 0.0 | 0.00 Modify | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.14 Other | | 0.005287 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221904 ave 221904 max 221904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221904 Ave neighs/atom = 110.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906819294234, Press = 0.180281466228436 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -10433.255 -10433.255 -10513.585 -10513.585 310.8834 310.8834 28055.837 28055.837 47.073432 47.073432 230000 -10433.547 -10433.547 -10514.602 -10514.602 313.69155 313.69155 28054.967 28054.967 147.22621 147.22621 Loop time of 44.0364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.708 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.954 | 43.954 | 43.954 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 0.03 Output | 4.8721e-05 | 4.8721e-05 | 4.8721e-05 | 0.0 | 0.00 Modify | 0.061901 | 0.061901 | 0.061901 | 0.0 | 0.14 Other | | 0.005272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221924 ave 221924 max 221924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221924 Ave neighs/atom = 110.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921272651469, Press = 0.122875631570062 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -10433.547 -10433.547 -10514.602 -10514.602 313.69155 313.69155 28054.967 28054.967 147.22621 147.22621 231000 -10429.999 -10429.999 -10511.566 -10511.566 315.66988 315.66988 28069.289 28069.289 -416.76086 -416.76086 Loop time of 44.0955 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.249 hours/ns, 22.678 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.014 | 44.014 | 44.014 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.03 Output | 3.713e-05 | 3.713e-05 | 3.713e-05 | 0.0 | 0.00 Modify | 0.061781 | 0.061781 | 0.061781 | 0.0 | 0.14 Other | | 0.005293 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221972 ave 221972 max 221972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221972 Ave neighs/atom = 110.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92478391069, Press = 0.0677407436617958 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -10429.999 -10429.999 -10511.566 -10511.566 315.66988 315.66988 28069.289 28069.289 -416.76086 -416.76086 232000 -10433.752 -10433.752 -10514.864 -10514.864 313.91372 313.91372 28063.299 28063.299 -580.70959 -580.70959 Loop time of 44.0618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.695 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.98 | 43.98 | 43.98 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.03 Output | 4.7239e-05 | 4.7239e-05 | 4.7239e-05 | 0.0 | 0.00 Modify | 0.061783 | 0.061783 | 0.061783 | 0.0 | 0.14 Other | | 0.005256 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221748 ave 221748 max 221748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221748 Ave neighs/atom = 110.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940105734492, Press = -0.0231588742321991 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -10433.752 -10433.752 -10514.864 -10514.864 313.91372 313.91372 28063.299 28063.299 -580.70959 -580.70959 233000 -10430.79 -10430.79 -10511.823 -10511.823 313.60318 313.60318 28052.325 28052.325 280.98456 280.98456 Loop time of 44.1568 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.266 hours/ns, 22.647 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.075 | 44.075 | 44.075 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.03 Output | 4.4524e-05 | 4.4524e-05 | 4.4524e-05 | 0.0 | 0.00 Modify | 0.061839 | 0.061839 | 0.061839 | 0.0 | 0.14 Other | | 0.005278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942119640973, Press = -0.0568018623709956 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -10430.79 -10430.79 -10511.823 -10511.823 313.60318 313.60318 28052.325 28052.325 280.98456 280.98456 234000 -10433.459 -10433.459 -10515.445 -10515.445 317.2939 317.2939 28024.466 28024.466 1491.7791 1491.7791 Loop time of 43.9776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.216 hours/ns, 22.739 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.895 | 43.895 | 43.895 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 0.03 Output | 4.1689e-05 | 4.1689e-05 | 4.1689e-05 | 0.0 | 0.00 Modify | 0.061901 | 0.061901 | 0.061901 | 0.0 | 0.14 Other | | 0.005294 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221664 ave 221664 max 221664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221664 Ave neighs/atom = 110.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 28056.1337900956 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0