# 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 ${latticeconst_converted} lattice bcc 3.03108891099691 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_000 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -10513.917 -10513.917 -10600 -10600 333.15 333.15 27848.129 27848.129 3301.7196 3301.7196 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.7765 364.7765 28027.658 28027.658 2348.3927 2348.3927 Loop time of 61.8343 on 1 procs for 1000 steps with 2000 atoms Performance: 1.397 ns/day, 17.176 hours/ns, 16.172 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.63 | 61.63 | 61.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 0.27 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.7765 364.7765 28027.658 28027.658 2348.3927 2348.3927 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0465 2071.0465 Loop time of 64.1721 on 1 procs for 1000 steps with 2000 atoms Performance: 1.346 ns/day, 17.826 hours/ns, 15.583 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.99 | 63.99 | 63.99 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026452 | 0.026452 | 0.026452 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.14395 | 0.14395 | 0.14395 | 0.0 | 0.22 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222088.0 ave 222088 max 222088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222088 Ave neighs/atom = 111.04400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0465 2071.0465 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87304 333.87304 28057.55 28057.55 510.32504 510.32504 Loop time of 62.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 1.382 ns/day, 17.361 hours/ns, 16.000 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.37 | 62.37 | 62.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02633 | 0.02633 | 0.02633 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.092296 | 0.092296 | 0.092296 | 0.0 | 0.15 Other | | 0.01177 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221492.0 ave 221492 max 221492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221492 Ave neighs/atom = 110.74600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10422.723 -10422.723 -10508.993 -10508.993 333.87304 333.87304 28057.55 28057.55 510.32504 510.32504 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32423 344.32423 28061.18 28061.18 850.00069 850.00069 Loop time of 58.9179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.466 ns/day, 16.366 hours/ns, 16.973 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.794 | 58.794 | 58.794 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026248 | 0.026248 | 0.026248 | 0.0 | 0.04 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.086521 | 0.086521 | 0.086521 | 0.0 | 0.15 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221310.0 ave 221310 max 221310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221310 Ave neighs/atom = 110.65500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10422.385 -10422.385 -10511.355 -10511.355 344.32423 344.32423 28061.18 28061.18 850.00069 850.00069 5000 -10421.429 -10421.429 -10509.801 -10509.801 342.01002 342.01002 28089.009 28089.009 -1149.3634 -1149.3634 Loop time of 61.6189 on 1 procs for 1000 steps with 2000 atoms Performance: 1.402 ns/day, 17.116 hours/ns, 16.229 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.492 | 61.492 | 61.492 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027457 | 0.027457 | 0.027457 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087528 | 0.087528 | 0.087528 | 0.0 | 0.14 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221940.0 ave 221940 max 221940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221940 Ave neighs/atom = 110.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.896995779368, Press = -1278.18867647742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10421.429 -10421.429 -10509.801 -10509.801 342.01002 342.01002 28089.009 28089.009 -1149.3634 -1149.3634 6000 -10422.951 -10422.951 -10507.778 -10507.778 328.2908 328.2908 28126.211 28126.211 -3099.8572 -3099.8572 Loop time of 64.8674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.332 ns/day, 18.019 hours/ns, 15.416 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.647 | 64.647 | 64.647 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026257 | 0.026257 | 0.026257 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.17253 | 0.17253 | 0.17253 | 0.0 | 0.27 Other | | 0.0213 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221492.0 ave 221492 max 221492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221492 Ave neighs/atom = 110.74600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.199187305159, Press = -113.645006030183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10422.951 -10422.951 -10507.778 -10507.778 328.2908 328.2908 28126.211 28126.211 -3099.8572 -3099.8572 7000 -10422.239 -10422.239 -10506.024 -10506.024 324.25462 324.25462 28112.668 28112.668 -2003.3868 -2003.3868 Loop time of 64.0148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.350 ns/day, 17.782 hours/ns, 15.621 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.825 | 63.825 | 63.825 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04665 | 0.04665 | 0.04665 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.17 Other | | 0.0323 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221036.0 ave 221036 max 221036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221036 Ave neighs/atom = 110.51800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.650246851588, Press = -28.6098654437549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10422.239 -10422.239 -10506.024 -10506.024 324.25462 324.25462 28112.668 28112.668 -2003.3868 -2003.3868 8000 -10424.795 -10424.795 -10511.918 -10511.918 337.17507 337.17507 28096.038 28096.038 -1554.1139 -1554.1139 Loop time of 63.3739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.363 ns/day, 17.604 hours/ns, 15.779 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.179 | 63.179 | 63.179 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026244 | 0.026244 | 0.026244 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.15717 | 0.15717 | 0.15717 | 0.0 | 0.25 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221010.0 ave 221010 max 221010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221010 Ave neighs/atom = 110.50500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.024631521193, Press = -6.32458893087101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10424.795 -10424.795 -10511.918 -10511.918 337.17507 337.17507 28096.038 28096.038 -1554.1139 -1554.1139 9000 -10422.396 -10422.396 -10508.623 -10508.623 333.70827 333.70827 28089.308 28089.308 -956.07254 -956.07254 Loop time of 61.1499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.413 ns/day, 16.986 hours/ns, 16.353 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.02 | 61.02 | 61.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026468 | 0.026468 | 0.026468 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.091665 | 0.091665 | 0.091665 | 0.0 | 0.15 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221600.0 ave 221600 max 221600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221600 Ave neighs/atom = 110.80000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.21847738055, Press = -2.70823143952468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10422.396 -10422.396 -10508.623 -10508.623 333.70827 333.70827 28089.308 28089.308 -956.07254 -956.07254 10000 -10422.833 -10422.833 -10508.948 -10508.948 333.27352 333.27352 28074.407 28074.407 -13.386572 -13.386572 Loop time of 60.9215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.923 hours/ns, 16.415 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.738 | 60.738 | 60.738 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028342 | 0.028342 | 0.028342 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.23 Other | | 0.01277 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221472.0 ave 221472 max 221472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221472 Ave neighs/atom = 110.73600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938853316619, Press = -0.997170891905692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10422.833 -10422.833 -10508.948 -10508.948 333.27352 333.27352 28074.407 28074.407 -13.386572 -13.386572 11000 -10421 -10421 -10507.162 -10507.162 333.45782 333.45782 28057.016 28057.016 929.95885 929.95885 Loop time of 61.1489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.413 ns/day, 16.986 hours/ns, 16.354 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.969 | 60.969 | 60.969 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02636 | 0.02636 | 0.02636 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.23 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221480.0 ave 221480 max 221480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221480 Ave neighs/atom = 110.74000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818144954556, Press = 6.94725392761213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10421 -10421 -10507.162 -10507.162 333.45782 333.45782 28057.016 28057.016 929.95885 929.95885 12000 -10425.621 -10425.621 -10510.41 -10510.41 328.14121 328.14121 28027.594 28027.594 2122.9233 2122.9233 Loop time of 63.2965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.365 ns/day, 17.582 hours/ns, 15.799 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.151 | 63.151 | 63.151 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026499 | 0.026499 | 0.026499 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.10818 | 0.10818 | 0.10818 | 0.0 | 0.17 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221432.0 ave 221432 max 221432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221432 Ave neighs/atom = 110.71600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915543431011, Press = 4.25829950240959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10425.621 -10425.621 -10510.41 -10510.41 328.14121 328.14121 28027.594 28027.594 2122.9233 2122.9233 13000 -10422.218 -10422.218 -10505.535 -10505.535 322.44518 322.44518 28028.226 28028.226 2542.4173 2542.4173 Loop time of 61.3802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.408 ns/day, 17.050 hours/ns, 16.292 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.25 | 61.25 | 61.25 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 0.04 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.092497 | 0.092497 | 0.092497 | 0.0 | 0.15 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221726.0 ave 221726 max 221726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221726 Ave neighs/atom = 110.86300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836336836132, Press = 0.224590313476427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10422.218 -10422.218 -10505.535 -10505.535 322.44518 322.44518 28028.226 28028.226 2542.4173 2542.4173 14000 -10420.921 -10420.921 -10510.145 -10510.145 345.30558 345.30558 28038.19 28038.19 1646.7597 1646.7597 Loop time of 62.4363 on 1 procs for 1000 steps with 2000 atoms Performance: 1.384 ns/day, 17.343 hours/ns, 16.016 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.247 | 62.247 | 62.247 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046442 | 0.046442 | 0.046442 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.13111 | 0.13111 | 0.13111 | 0.0 | 0.21 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221510.0 ave 221510 max 221510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221510 Ave neighs/atom = 110.75500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.640748062667, Press = -2.40187594737811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10420.921 -10420.921 -10510.145 -10510.145 345.30558 345.30558 28038.19 28038.19 1646.7597 1646.7597 15000 -10419.724 -10419.724 -10507.119 -10507.119 338.22749 338.22749 28041.066 28041.066 1869.9879 1869.9879 Loop time of 62.6682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.379 ns/day, 17.408 hours/ns, 15.957 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.493 | 62.493 | 62.493 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046451 | 0.046451 | 0.046451 | 0.0 | 0.07 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.11798 | 0.11798 | 0.11798 | 0.0 | 0.19 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221698.0 ave 221698 max 221698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221698 Ave neighs/atom = 110.84900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.650342514067, Press = -4.74374652611613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10419.724 -10419.724 -10507.119 -10507.119 338.22749 338.22749 28041.066 28041.066 1869.9879 1869.9879 16000 -10425.704 -10425.704 -10508.81 -10508.81 321.62714 321.62714 28036.936 28036.936 1606.7509 1606.7509 Loop time of 60.7117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.423 ns/day, 16.864 hours/ns, 16.471 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.583 | 60.583 | 60.583 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026648 | 0.026648 | 0.026648 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.090437 | 0.090437 | 0.090437 | 0.0 | 0.15 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221608.0 ave 221608 max 221608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221608 Ave neighs/atom = 110.80400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.682522048225, Press = -6.2170089745767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10425.704 -10425.704 -10508.81 -10508.81 321.62714 321.62714 28036.936 28036.936 1606.7509 1606.7509 17000 -10422.452 -10422.452 -10507.117 -10507.117 327.66562 327.66562 28054.149 28054.149 866.42104 866.42104 Loop time of 60.137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.437 ns/day, 16.705 hours/ns, 16.629 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.998 | 59.998 | 59.998 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03674 | 0.03674 | 0.03674 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090942 | 0.090942 | 0.090942 | 0.0 | 0.15 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221698.0 ave 221698 max 221698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221698 Ave neighs/atom = 110.84900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.637260194416, Press = -8.04720418639691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10422.452 -10422.452 -10507.117 -10507.117 327.66562 327.66562 28054.149 28054.149 866.42104 866.42104 18000 -10422.732 -10422.732 -10508.428 -10508.428 331.64882 331.64882 28071.838 28071.838 -52.822796 -52.822796 Loop time of 56.1207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.540 ns/day, 15.589 hours/ns, 17.819 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.991 | 55.991 | 55.991 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026669 | 0.026669 | 0.026669 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.091883 | 0.091883 | 0.091883 | 0.0 | 0.16 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221366.0 ave 221366 max 221366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221366 Ave neighs/atom = 110.68300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.433618914205, Press = -8.51205751257195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10422.732 -10422.732 -10508.428 -10508.428 331.64882 331.64882 28071.838 28071.838 -52.822796 -52.822796 19000 -10423.094 -10423.094 -10509.31 -10509.31 333.66313 333.66313 28090.609 28090.609 -1193.3606 -1193.3606 Loop time of 56.0667 on 1 procs for 1000 steps with 2000 atoms Performance: 1.541 ns/day, 15.574 hours/ns, 17.836 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.895 | 55.895 | 55.895 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027766 | 0.027766 | 0.027766 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.24 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221462.0 ave 221462 max 221462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221462 Ave neighs/atom = 110.73100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.500569001716, Press = -7.49947135723025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10423.094 -10423.094 -10509.31 -10509.31 333.66313 333.66313 28090.609 28090.609 -1193.3606 -1193.3606 20000 -10423.326 -10423.326 -10507.29 -10507.29 324.94889 324.94889 28091.335 28091.335 -1140.7687 -1140.7687 Loop time of 56.0845 on 1 procs for 1000 steps with 2000 atoms Performance: 1.541 ns/day, 15.579 hours/ns, 17.830 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.934 | 55.934 | 55.934 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047294 | 0.047294 | 0.047294 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.092134 | 0.092134 | 0.092134 | 0.0 | 0.16 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221450.0 ave 221450 max 221450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221450 Ave neighs/atom = 110.72500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.53058461057, Press = -4.39434109860311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10423.326 -10423.326 -10507.29 -10507.29 324.94889 324.94889 28091.335 28091.335 -1140.7687 -1140.7687 21000 -10421.67 -10421.67 -10507.084 -10507.084 330.56119 330.56119 28085.791 28085.791 -772.14336 -772.14336 Loop time of 50.8643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.129 hours/ns, 19.660 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.736 | 50.736 | 50.736 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026396 | 0.026396 | 0.026396 | 0.0 | 0.05 Output | 6.74e-05 | 6.74e-05 | 6.74e-05 | 0.0 | 0.00 Modify | 0.090829 | 0.090829 | 0.090829 | 0.0 | 0.18 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221256.0 ave 221256 max 221256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221256 Ave neighs/atom = 110.62800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770445061046, Press = -2.87980706016007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10421.67 -10421.67 -10507.084 -10507.084 330.56119 330.56119 28085.791 28085.791 -772.14336 -772.14336 22000 -10424.3 -10424.3 -10510.423 -10510.423 333.30309 333.30309 28074.233 28074.233 -462.243 -462.243 Loop time of 52.5525 on 1 procs for 1000 steps with 2000 atoms Performance: 1.644 ns/day, 14.598 hours/ns, 19.029 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.423 | 52.423 | 52.423 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026602 | 0.026602 | 0.026602 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.091474 | 0.091474 | 0.091474 | 0.0 | 0.17 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221292.0 ave 221292 max 221292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221292 Ave neighs/atom = 110.64600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.659271135779, Press = -2.39445234496253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10424.3 -10424.3 -10510.423 -10510.423 333.30309 333.30309 28074.233 28074.233 -462.243 -462.243 23000 -10422.142 -10422.142 -10508.401 -10508.401 333.82764 333.82764 28072.118 28072.118 -208.59722 -208.59722 Loop time of 51.2287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.687 ns/day, 14.230 hours/ns, 19.520 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.084 | 51.084 | 51.084 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026274 | 0.026274 | 0.026274 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.21 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221612.0 ave 221612 max 221612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221612 Ave neighs/atom = 110.80600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.629534036837, Press = -2.65185574481954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10422.142 -10422.142 -10508.401 -10508.401 333.82764 333.82764 28072.118 28072.118 -208.59722 -208.59722 24000 -10423.242 -10423.242 -10508.484 -10508.484 329.89248 329.89248 28074.302 28074.302 -172.48682 -172.48682 Loop time of 51.7932 on 1 procs for 1000 steps with 2000 atoms Performance: 1.668 ns/day, 14.387 hours/ns, 19.308 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.652 | 51.652 | 51.652 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026454 | 0.026454 | 0.026454 | 0.0 | 0.05 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.10384 | 0.10384 | 0.10384 | 0.0 | 0.20 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221368.0 ave 221368 max 221368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221368 Ave neighs/atom = 110.68400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748616944943, Press = -2.61335962868839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10423.242 -10423.242 -10508.484 -10508.484 329.89248 329.89248 28074.302 28074.302 -172.48682 -172.48682 25000 -10421.916 -10421.916 -10506.842 -10506.842 328.67308 328.67308 28086.374 28086.374 -715.64514 -715.64514 Loop time of 52.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 1.652 ns/day, 14.529 hours/ns, 19.119 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.174 | 52.174 | 52.174 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026499 | 0.026499 | 0.026499 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.091301 | 0.091301 | 0.091301 | 0.0 | 0.17 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221544.0 ave 221544 max 221544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221544 Ave neighs/atom = 110.77200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.725619654284, Press = -1.6977633021002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10421.916 -10421.916 -10506.842 -10506.842 328.67308 328.67308 28086.374 28086.374 -715.64514 -715.64514 26000 -10426.01 -10426.01 -10509.278 -10509.278 322.25674 322.25674 28079.403 28079.403 -674.87385 -674.87385 Loop time of 52.6154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.642 ns/day, 14.615 hours/ns, 19.006 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.486 | 52.486 | 52.486 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026603 | 0.026603 | 0.026603 | 0.0 | 0.05 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.091422 | 0.091422 | 0.091422 | 0.0 | 0.17 Other | | 0.01165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221388.0 ave 221388 max 221388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221388 Ave neighs/atom = 110.69400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.761538997126, Press = -0.464867649131714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10426.01 -10426.01 -10509.278 -10509.278 322.25674 322.25674 28079.403 28079.403 -674.87385 -674.87385 27000 -10421.022 -10421.022 -10508.1 -10508.1 337.00166 337.00166 28073.002 28073.002 107.53964 107.53964 Loop time of 52.4215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.648 ns/day, 14.562 hours/ns, 19.076 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.293 | 52.293 | 52.293 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026383 | 0.026383 | 0.026383 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091206 | 0.091206 | 0.091206 | 0.0 | 0.17 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221606.0 ave 221606 max 221606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221606 Ave neighs/atom = 110.80300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824167971436, Press = 0.875346997824651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10421.022 -10421.022 -10508.1 -10508.1 337.00166 337.00166 28073.002 28073.002 107.53964 107.53964 28000 -10425.864 -10425.864 -10509.749 -10509.749 324.64284 324.64284 28039.425 28039.425 1522.8949 1522.8949 Loop time of 52.4978 on 1 procs for 1000 steps with 2000 atoms Performance: 1.646 ns/day, 14.583 hours/ns, 19.048 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.349 | 52.349 | 52.349 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.11076 | 0.11076 | 0.11076 | 0.0 | 0.21 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221458.0 ave 221458 max 221458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221458 Ave neighs/atom = 110.72900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778141890449, Press = 1.57866285805325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10425.864 -10425.864 -10509.749 -10509.749 324.64284 324.64284 28039.425 28039.425 1522.8949 1522.8949 29000 -10421.531 -10421.531 -10509.643 -10509.643 341.0023 341.0023 28041.254 28041.254 1665.239 1665.239 Loop time of 52.6706 on 1 procs for 1000 steps with 2000 atoms Performance: 1.640 ns/day, 14.631 hours/ns, 18.986 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.532 | 52.532 | 52.532 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026165 | 0.026165 | 0.026165 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.19 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221550.0 ave 221550 max 221550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221550 Ave neighs/atom = 110.77500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698828580898, Press = -0.152665546441959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10421.531 -10421.531 -10509.643 -10509.643 341.0023 341.0023 28041.254 28041.254 1665.239 1665.239 30000 -10423.449 -10423.449 -10510.27 -10510.27 336.00546 336.00546 28055.641 28055.641 736.82579 736.82579 Loop time of 52.7643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.637 ns/day, 14.657 hours/ns, 18.952 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.634 | 52.634 | 52.634 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.091175 | 0.091175 | 0.091175 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221530.0 ave 221530 max 221530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221530 Ave neighs/atom = 110.76500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.745663103385, Press = -1.5300712467312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10423.449 -10423.449 -10510.27 -10510.27 336.00546 336.00546 28055.641 28055.641 736.82579 736.82579 31000 -10418.486 -10418.486 -10504.132 -10504.132 331.45747 331.45747 28064.314 28064.314 963.74503 963.74503 Loop time of 51.3894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.275 hours/ns, 19.459 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.26 | 51.26 | 51.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026908 | 0.026908 | 0.026908 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.091046 | 0.091046 | 0.091046 | 0.0 | 0.18 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221606.0 ave 221606 max 221606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221606 Ave neighs/atom = 110.80300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831482275062, Press = -2.02561958234409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10418.486 -10418.486 -10504.132 -10504.132 331.45747 331.45747 28064.314 28064.314 963.74503 963.74503 32000 -10426.352 -10426.352 -10511.043 -10511.043 327.76444 327.76444 28050.906 28050.906 708.84333 708.84333 Loop time of 52.2759 on 1 procs for 1000 steps with 2000 atoms Performance: 1.653 ns/day, 14.521 hours/ns, 19.129 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.147 | 52.147 | 52.147 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091538 | 0.091538 | 0.091538 | 0.0 | 0.18 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221298.0 ave 221298 max 221298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221298 Ave neighs/atom = 110.64900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867285489826, Press = -2.95494438970899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10426.352 -10426.352 -10511.043 -10511.043 327.76444 327.76444 28050.906 28050.906 708.84333 708.84333 33000 -10423.465 -10423.465 -10508.17 -10508.17 327.81715 327.81715 28063.565 28063.565 419.42832 419.42832 Loop time of 50.7012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.704 ns/day, 14.084 hours/ns, 19.723 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.572 | 50.572 | 50.572 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02636 | 0.02636 | 0.02636 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091439 | 0.091439 | 0.091439 | 0.0 | 0.18 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221590.0 ave 221590 max 221590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221590 Ave neighs/atom = 110.79500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919811096588, Press = -4.67766004515629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10423.465 -10423.465 -10508.17 -10508.17 327.81715 327.81715 28063.565 28063.565 419.42832 419.42832 34000 -10419.583 -10419.583 -10506.743 -10506.743 337.31828 337.31828 28098.822 28098.822 -1259.8047 -1259.8047 Loop time of 49.27 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.686 hours/ns, 20.296 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.142 | 49.142 | 49.142 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025988 | 0.025988 | 0.025988 | 0.0 | 0.05 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.090786 | 0.090786 | 0.090786 | 0.0 | 0.18 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221536.0 ave 221536 max 221536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221536 Ave neighs/atom = 110.76800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.978281364764, Press = -4.55737865766034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10419.583 -10419.583 -10506.743 -10506.743 337.31828 337.31828 28098.822 28098.822 -1259.8047 -1259.8047 35000 -10424.732 -10424.732 -10510.097 -10510.097 330.36964 330.36964 28105.254 28105.254 -1889.3382 -1889.3382 Loop time of 49.2928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.692 hours/ns, 20.287 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.164 | 49.164 | 49.164 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.09117 | 0.09117 | 0.09117 | 0.0 | 0.18 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221360.0 ave 221360 max 221360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221360 Ave neighs/atom = 110.68000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.048808374471, Press = -3.04384812271359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10424.732 -10424.732 -10510.097 -10510.097 330.36964 330.36964 28105.254 28105.254 -1889.3382 -1889.3382 36000 -10422.231 -10422.231 -10508.173 -10508.173 332.602 332.602 28109.906 28109.906 -1998.1113 -1998.1113 Loop time of 49.2875 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.691 hours/ns, 20.289 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.159 | 49.159 | 49.159 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02616 | 0.02616 | 0.02616 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.090908 | 0.090908 | 0.090908 | 0.0 | 0.18 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221470.0 ave 221470 max 221470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221470 Ave neighs/atom = 110.73500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.050267887406, Press = -1.75772572525843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10422.231 -10422.231 -10508.173 -10508.173 332.602 332.602 28109.906 28109.906 -1998.1113 -1998.1113 37000 -10422.067 -10422.067 -10509.824 -10509.824 339.62764 339.62764 28103.084 28103.084 -1785.5637 -1785.5637 Loop time of 49.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.744 ns/day, 13.763 hours/ns, 20.183 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.417 | 49.417 | 49.417 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026226 | 0.026226 | 0.026226 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091044 | 0.091044 | 0.091044 | 0.0 | 0.18 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221396.0 ave 221396 max 221396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221396 Ave neighs/atom = 110.69800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.04699387706, Press = -1.01235334749947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10422.067 -10422.067 -10509.824 -10509.824 339.62764 339.62764 28103.084 28103.084 -1785.5637 -1785.5637 38000 -10420.145 -10420.145 -10508.094 -10508.094 340.37349 340.37349 28095.326 28095.326 -1092.7303 -1092.7303 Loop time of 49.2562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.682 hours/ns, 20.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.128 | 49.128 | 49.128 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 0.05 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.091011 | 0.091011 | 0.091011 | 0.0 | 0.18 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221334.0 ave 221334 max 221334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221334 Ave neighs/atom = 110.66700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.125307102066, Press = -0.811641718546335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10420.145 -10420.145 -10508.094 -10508.094 340.37349 340.37349 28095.326 28095.326 -1092.7303 -1092.7303 39000 -10426.12 -10426.12 -10510.403 -10510.403 326.18367 326.18367 28078.126 28078.126 -559.84104 -559.84104 Loop time of 49.0801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.633 hours/ns, 20.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.949 | 48.949 | 48.949 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.093767 | 0.093767 | 0.093767 | 0.0 | 0.19 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221400.0 ave 221400 max 221400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221400 Ave neighs/atom = 110.70000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097988929087, Press = -0.793533820270798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10426.12 -10426.12 -10510.403 -10510.403 326.18367 326.18367 28078.126 28078.126 -559.84104 -559.84104 40000 -10421.103 -10421.103 -10507.622 -10507.622 334.83803 334.83803 28074.923 28074.923 -103.48481 -103.48481 Loop time of 49.3246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.752 ns/day, 13.701 hours/ns, 20.274 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.196 | 49.196 | 49.196 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026245 | 0.026245 | 0.026245 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.090796 | 0.090796 | 0.090796 | 0.0 | 0.18 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221680.0 ave 221680 max 221680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221680 Ave neighs/atom = 110.84000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.071378580946, Press = -0.888236158688356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10421.103 -10421.103 -10507.622 -10507.622 334.83803 334.83803 28074.923 28074.923 -103.48481 -103.48481 41000 -10422.888 -10422.888 -10509.523 -10509.523 335.28787 335.28787 28064.038 28064.038 228.8877 228.8877 Loop time of 49.1406 on 1 procs for 1000 steps with 2000 atoms Performance: 1.758 ns/day, 13.650 hours/ns, 20.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.011 | 49.011 | 49.011 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026122 | 0.026122 | 0.026122 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.092366 | 0.092366 | 0.092366 | 0.0 | 0.19 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221540.0 ave 221540 max 221540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221540 Ave neighs/atom = 110.77000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.988048660942, Press = -0.75000656002991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10422.888 -10422.888 -10509.523 -10509.523 335.28787 335.28787 28064.038 28064.038 228.8877 228.8877 42000 -10424.021 -10424.021 -10512.066 -10512.066 340.74481 340.74481 28053.386 28053.386 631.04294 631.04294 Loop time of 49.5961 on 1 procs for 1000 steps with 2000 atoms Performance: 1.742 ns/day, 13.777 hours/ns, 20.163 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.466 | 49.466 | 49.466 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.092592 | 0.092592 | 0.092592 | 0.0 | 0.19 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221544.0 ave 221544 max 221544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221544 Ave neighs/atom = 110.77200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.005891966919, Press = -0.935045625129652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10424.021 -10424.021 -10512.066 -10512.066 340.74481 340.74481 28053.386 28053.386 631.04294 631.04294 43000 -10422.008 -10422.008 -10507.818 -10507.818 332.094 332.094 28027.167 28027.167 2286.3467 2286.3467 Loop time of 49.0459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.762 ns/day, 13.624 hours/ns, 20.389 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.918 | 48.918 | 48.918 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026329 | 0.026329 | 0.026329 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.090613 | 0.090613 | 0.090613 | 0.0 | 0.18 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221704.0 ave 221704 max 221704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221704 Ave neighs/atom = 110.85200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.045486426229, Press = -1.09216306991037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10422.008 -10422.008 -10507.818 -10507.818 332.094 332.094 28027.167 28027.167 2286.3467 2286.3467 44000 -10421.818 -10421.818 -10510.66 -10510.66 343.82582 343.82582 28022.911 28022.911 2360.1781 2360.1781 Loop time of 49.0061 on 1 procs for 1000 steps with 2000 atoms Performance: 1.763 ns/day, 13.613 hours/ns, 20.406 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.878 | 48.878 | 48.878 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 0.05 Output | 6.45e-05 | 6.45e-05 | 6.45e-05 | 0.0 | 0.00 Modify | 0.091083 | 0.091083 | 0.091083 | 0.0 | 0.19 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221564.0 ave 221564 max 221564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221564 Ave neighs/atom = 110.78200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133240203343, Press = -2.32529694236238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10421.818 -10421.818 -10510.66 -10510.66 343.82582 343.82582 28022.911 28022.911 2360.1781 2360.1781 45000 -10421.621 -10421.621 -10507.871 -10507.871 333.79495 333.79495 28040.727 28040.727 1753.3216 1753.3216 Loop time of 49.2047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.668 hours/ns, 20.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.076 | 49.076 | 49.076 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026243 | 0.026243 | 0.026243 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091052 | 0.091052 | 0.091052 | 0.0 | 0.19 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221726.0 ave 221726 max 221726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221726 Ave neighs/atom = 110.86300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166238041317, Press = -2.67848953195523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10421.621 -10421.621 -10507.871 -10507.871 333.79495 333.79495 28040.727 28040.727 1753.3216 1753.3216 46000 -10423.133 -10423.133 -10510.035 -10510.035 336.31991 336.31991 28067.987 28067.987 157.04232 157.04232 Loop time of 48.9392 on 1 procs for 1000 steps with 2000 atoms Performance: 1.765 ns/day, 13.594 hours/ns, 20.434 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.811 | 48.811 | 48.811 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 0.05 Output | 2.1e-05 | 2.1e-05 | 2.1e-05 | 0.0 | 0.00 Modify | 0.090551 | 0.090551 | 0.090551 | 0.0 | 0.19 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221626.0 ave 221626 max 221626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221626 Ave neighs/atom = 110.81300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2422206286, Press = -2.16369699432876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10423.133 -10423.133 -10510.035 -10510.035 336.31991 336.31991 28067.987 28067.987 157.04232 157.04232 47000 -10426.988 -10426.988 -10509.812 -10509.812 320.5382 320.5382 28071.455 28071.455 -394.10447 -394.10447 Loop time of 49.4579 on 1 procs for 1000 steps with 2000 atoms Performance: 1.747 ns/day, 13.738 hours/ns, 20.219 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.329 | 49.329 | 49.329 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.091276 | 0.091276 | 0.091276 | 0.0 | 0.18 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221668.0 ave 221668 max 221668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221668 Ave neighs/atom = 110.83400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.249018636632, Press = -1.91317450140074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10426.988 -10426.988 -10509.812 -10509.812 320.5382 320.5382 28071.455 28071.455 -394.10447 -394.10447 48000 -10422.863 -10422.863 -10507.73 -10507.73 328.44276 328.44276 28085.333 28085.333 -818.26016 -818.26016 Loop time of 48.9568 on 1 procs for 1000 steps with 2000 atoms Performance: 1.765 ns/day, 13.599 hours/ns, 20.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.829 | 48.829 | 48.829 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.090579 | 0.090579 | 0.090579 | 0.0 | 0.19 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221514.0 ave 221514 max 221514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221514 Ave neighs/atom = 110.75700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187542370676, Press = -1.93722162948369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10422.863 -10422.863 -10507.73 -10507.73 328.44276 328.44276 28085.333 28085.333 -818.26016 -818.26016 49000 -10423.925 -10423.925 -10509.811 -10509.811 332.38771 332.38771 28092.703 28092.703 -1431.9281 -1431.9281 Loop time of 49.1057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.640 hours/ns, 20.364 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.978 | 48.978 | 48.978 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026125 | 0.026125 | 0.026125 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090716 | 0.090716 | 0.090716 | 0.0 | 0.18 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221414.0 ave 221414 max 221414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221414 Ave neighs/atom = 110.70700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183905758886, Press = -1.65330088115621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10423.925 -10423.925 -10509.811 -10509.811 332.38771 332.38771 28092.703 28092.703 -1431.9281 -1431.9281 50000 -10417.572 -10417.572 -10505.813 -10505.813 341.49804 341.49804 28126.823 28126.823 -2663.093 -2663.093 Loop time of 48.8428 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.567 hours/ns, 20.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.715 | 48.715 | 48.715 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026435 | 0.026435 | 0.026435 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090147 | 0.090147 | 0.090147 | 0.0 | 0.18 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221592.0 ave 221592 max 221592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221592 Ave neighs/atom = 110.79600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.216071531256, Press = -1.41173765174833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10417.572 -10417.572 -10505.813 -10505.813 341.49804 341.49804 28126.823 28126.823 -2663.093 -2663.093 51000 -10424.635 -10424.635 -10509.29 -10509.29 327.627 327.627 28114.615 28114.615 -2407.4059 -2407.4059 Loop time of 48.9823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.764 ns/day, 13.606 hours/ns, 20.416 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.853 | 48.853 | 48.853 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026006 | 0.026006 | 0.026006 | 0.0 | 0.05 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.091989 | 0.091989 | 0.091989 | 0.0 | 0.19 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221172.0 ave 221172 max 221172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221172 Ave neighs/atom = 110.58600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.258999286943, Press = -0.657926543927052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10424.635 -10424.635 -10509.29 -10509.29 327.627 327.627 28114.615 28114.615 -2407.4059 -2407.4059 52000 -10422.015 -10422.015 -10509.233 -10509.233 337.54307 337.54307 28102.892 28102.892 -1795.2523 -1795.2523 Loop time of 49.1657 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.657 hours/ns, 20.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.038 | 49.038 | 49.038 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090362 | 0.090362 | 0.090362 | 0.0 | 0.18 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221330.0 ave 221330 max 221330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221330 Ave neighs/atom = 110.66500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.285548062757, Press = -0.266353989307463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10422.015 -10422.015 -10509.233 -10509.233 337.54307 337.54307 28102.892 28102.892 -1795.2523 -1795.2523 53000 -10422.543 -10422.543 -10507.454 -10507.454 328.61298 328.61298 28080.285 28080.285 -440.79466 -440.79466 Loop time of 48.0305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.799 ns/day, 13.342 hours/ns, 20.820 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.898 | 47.898 | 47.898 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.095595 | 0.095595 | 0.095595 | 0.0 | 0.20 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221420.0 ave 221420 max 221420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221420 Ave neighs/atom = 110.71000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 28070.5526376363 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0