# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.248509056866169*${_u_distance} variable latticeconst_converted equal 5.248509056866169*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24850905686617 Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4851 52.4851 52.4851) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00106096 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144579.877647162 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(1*1*${_u_distance}) variable V0_metal equal 144579.877647162/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144579.877647162*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144579.877647162 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -194.48948 -194.48948 -346.02203 -346.02203 293.15 293.15 144579.88 144579.88 1119.4828 1119.4828 1000 -51.965614 -51.965614 -192.35107 -192.35107 271.58519 271.58519 200905.26 200905.26 1852.5537 1852.5537 Loop time of 61.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.062 hours/ns, 16.280 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.743 | 59.743 | 59.743 | 0.0 | 97.26 Neigh | 1.2069 | 1.2069 | 1.2069 | 0.0 | 1.96 Comm | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.31396 | 0.31396 | 0.31396 | 0.0 | 0.51 Other | | 0.0299 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10597 ave 10597 max 10597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.25875e+06 ave 1.25875e+06 max 1.25875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1258746 Ave neighs/atom = 314.687 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -51.965614 -51.965614 -192.35107 -192.35107 271.58519 271.58519 200905.26 200905.26 1852.5537 1852.5537 2000 5.5308726 5.5308726 -145.79112 -145.79112 292.74266 292.74266 266309.97 266309.97 877.80522 877.80522 Loop time of 47.6623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.240 hours/ns, 20.981 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.95 | 45.95 | 45.95 | 0.0 | 96.41 Neigh | 1.1769 | 1.1769 | 1.1769 | 0.0 | 2.47 Comm | 0.16839 | 0.16839 | 0.16839 | 0.0 | 0.35 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31718 | 0.31718 | 0.31718 | 0.0 | 0.67 Other | | 0.04951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9218 ave 9218 max 9218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 947274 ave 947274 max 947274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947274 Ave neighs/atom = 236.819 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 5.5308726 5.5308726 -145.79112 -145.79112 292.74266 292.74266 266309.97 266309.97 877.80522 877.80522 3000 33.131494 33.131494 -117.65543 -117.65543 291.70753 291.70753 328739.55 328739.55 552.95782 552.95782 Loop time of 40.7701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.325 hours/ns, 24.528 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.417 | 39.417 | 39.417 | 0.0 | 96.68 Neigh | 0.87553 | 0.87553 | 0.87553 | 0.0 | 2.15 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.31 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.31883 | 0.31883 | 0.31883 | 0.0 | 0.78 Other | | 0.0344 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8334 ave 8334 max 8334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 761252 ave 761252 max 761252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761252 Ave neighs/atom = 190.313 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 33.131494 33.131494 -117.65543 -117.65543 291.70753 291.70753 328739.55 328739.55 552.95782 552.95782 4000 54.349268 54.349268 -97.825934 -97.825934 294.39325 294.39325 395487.45 395487.45 413.1974 413.1974 Loop time of 29.94 on 1 procs for 1000 steps with 4000 atoms Performance: 2.886 ns/day, 8.317 hours/ns, 33.400 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.776 | 28.776 | 28.776 | 0.0 | 96.11 Neigh | 0.66556 | 0.66556 | 0.66556 | 0.0 | 2.22 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.40 Output | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Modify | 0.33666 | 0.33666 | 0.33666 | 0.0 | 1.12 Other | | 0.04044 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7603 ave 7603 max 7603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632932 ave 632932 max 632932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632932 Ave neighs/atom = 158.233 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 54.349268 54.349268 -97.825934 -97.825934 294.39325 294.39325 395487.45 395487.45 413.1974 413.1974 5000 70.334616 70.334616 -82.26274 -82.26274 295.20993 295.20993 471003.52 471003.52 316.4251 316.4251 Loop time of 26.4941 on 1 procs for 1000 steps with 4000 atoms Performance: 3.261 ns/day, 7.359 hours/ns, 37.744 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.459 | 25.459 | 25.459 | 0.0 | 96.09 Neigh | 0.55446 | 0.55446 | 0.55446 | 0.0 | 2.09 Comm | 0.099658 | 0.099658 | 0.099658 | 0.0 | 0.38 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.35453 | 0.35453 | 0.35453 | 0.0 | 1.34 Other | | 0.02663 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530094 ave 530094 max 530094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530094 Ave neighs/atom = 132.524 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.059570934393, Press = 322.451367726668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 70.334616 70.334616 -82.26274 -82.26274 295.20993 295.20993 471003.52 471003.52 316.4251 316.4251 6000 81.944506 81.944506 -70.334189 -70.334189 294.59346 294.59346 555657.81 555657.81 268.38593 268.38593 Loop time of 24.0919 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.508 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.916 | 22.916 | 22.916 | 0.0 | 95.12 Neigh | 0.67935 | 0.67935 | 0.67935 | 0.0 | 2.82 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.45 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3488 | 0.3488 | 0.3488 | 0.0 | 1.45 Other | | 0.03919 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6528 ave 6528 max 6528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449372 ave 449372 max 449372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449372 Ave neighs/atom = 112.343 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41922924215, Press = 287.53947245554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 81.944506 81.944506 -70.334189 -70.334189 294.59346 294.59346 555657.81 555657.81 268.38593 268.38593 7000 93.107688 93.107688 -58.999157 -58.999157 294.26101 294.26101 657891.91 657891.91 227.287 227.287 Loop time of 18.6941 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.493 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.774 | 17.774 | 17.774 | 0.0 | 95.08 Neigh | 0.49386 | 0.49386 | 0.49386 | 0.0 | 2.64 Comm | 0.079591 | 0.079591 | 0.079591 | 0.0 | 0.43 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.32057 | 0.32057 | 0.32057 | 0.0 | 1.71 Other | | 0.0262 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6085 ave 6085 max 6085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380918 ave 380918 max 380918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380918 Ave neighs/atom = 95.2295 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229556114998, Press = 269.789579513902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 93.107688 93.107688 -58.999157 -58.999157 294.26101 294.26101 657891.91 657891.91 227.287 227.287 8000 101.48197 101.48197 -50.658372 -50.658372 294.32582 294.32582 774768.98 774768.98 186.09007 186.09007 Loop time of 14.5438 on 1 procs for 1000 steps with 4000 atoms Performance: 5.941 ns/day, 4.040 hours/ns, 68.758 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.647 | 13.647 | 13.647 | 0.0 | 93.83 Neigh | 0.43301 | 0.43301 | 0.43301 | 0.0 | 2.98 Comm | 0.064911 | 0.064911 | 0.064911 | 0.0 | 0.45 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.37315 | 0.37315 | 0.37315 | 0.0 | 2.57 Other | | 0.02548 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5601 ave 5601 max 5601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320994 ave 320994 max 320994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320994 Ave neighs/atom = 80.2485 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245920193807, Press = 248.424878251666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 101.48197 101.48197 -50.658372 -50.658372 294.32582 294.32582 774768.98 774768.98 186.09007 186.09007 9000 106.24084 106.24084 -42.602761 -42.602761 287.94804 287.94804 911991.17 911991.17 170.02146 170.02146 Loop time of 14.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 5.862 ns/day, 4.094 hours/ns, 67.852 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.934 | 13.934 | 13.934 | 0.0 | 94.54 Neigh | 0.36855 | 0.36855 | 0.36855 | 0.0 | 2.50 Comm | 0.076668 | 0.076668 | 0.076668 | 0.0 | 0.52 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33326 | 0.33326 | 0.33326 | 0.0 | 2.26 Other | | 0.02544 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5260 ave 5260 max 5260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274948 ave 274948 max 274948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274948 Ave neighs/atom = 68.737 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127537284535, Press = 230.194503131306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 106.24084 106.24084 -42.602761 -42.602761 287.94804 287.94804 911991.17 911991.17 170.02146 170.02146 10000 115.45143 115.45143 -37.09158 -37.09158 295.10479 295.10479 1074172 1074172 141.96704 141.96704 Loop time of 11.1036 on 1 procs for 1000 steps with 4000 atoms Performance: 7.781 ns/day, 3.084 hours/ns, 90.061 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 93.29 Neigh | 0.34543 | 0.34543 | 0.34543 | 0.0 | 3.11 Comm | 0.064668 | 0.064668 | 0.064668 | 0.0 | 0.58 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.31077 | 0.31077 | 0.31077 | 0.0 | 2.80 Other | | 0.02363 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4903 ave 4903 max 4903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233000 ave 233000 max 233000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233000 Ave neighs/atom = 58.25 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115304698724, Press = 214.362968033712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 115.45143 115.45143 -37.09158 -37.09158 295.10479 295.10479 1074172 1074172 141.96704 141.96704 11000 117.66604 117.66604 -31.720004 -31.720004 288.99744 288.99744 1264283.7 1264283.7 119.31759 119.31759 Loop time of 9.95776 on 1 procs for 1000 steps with 4000 atoms Performance: 8.677 ns/day, 2.766 hours/ns, 100.424 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2216 | 9.2216 | 9.2216 | 0.0 | 92.61 Neigh | 0.32796 | 0.32796 | 0.32796 | 0.0 | 3.29 Comm | 0.068827 | 0.068827 | 0.068827 | 0.0 | 0.69 Output | 0.0029359 | 0.0029359 | 0.0029359 | 0.0 | 0.03 Modify | 0.2878 | 0.2878 | 0.2878 | 0.0 | 2.89 Other | | 0.04863 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4650 ave 4650 max 4650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198872 ave 198872 max 198872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198872 Ave neighs/atom = 49.718 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132374879061, Press = 200.011028981847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 117.66604 117.66604 -31.720004 -31.720004 288.99744 288.99744 1264283.7 1264283.7 119.31759 119.31759 12000 122.49035 122.49035 -26.660044 -26.660044 288.54155 288.54155 1489026.6 1489026.6 105.2885 105.2885 Loop time of 8.06926 on 1 procs for 1000 steps with 4000 atoms Performance: 10.707 ns/day, 2.241 hours/ns, 123.927 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3799 | 7.3799 | 7.3799 | 0.0 | 91.46 Neigh | 0.26992 | 0.26992 | 0.26992 | 0.0 | 3.34 Comm | 0.046199 | 0.046199 | 0.046199 | 0.0 | 0.57 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35067 | 0.35067 | 0.35067 | 0.0 | 4.35 Other | | 0.02256 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170084 ave 170084 max 170084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170084 Ave neighs/atom = 42.521 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.146518008806, Press = 187.24236178293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 122.49035 122.49035 -26.660044 -26.660044 288.54155 288.54155 1489026.6 1489026.6 105.2885 105.2885 13000 127.41102 127.41102 -23.648251 -23.648251 292.23441 292.23441 1753352.7 1753352.7 81.096705 81.096705 Loop time of 6.23288 on 1 procs for 1000 steps with 4000 atoms Performance: 13.862 ns/day, 1.731 hours/ns, 160.439 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6433 | 5.6433 | 5.6433 | 0.0 | 90.54 Neigh | 0.23715 | 0.23715 | 0.23715 | 0.0 | 3.80 Comm | 0.042217 | 0.042217 | 0.042217 | 0.0 | 0.68 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.28879 | 0.28879 | 0.28879 | 0.0 | 4.63 Other | | 0.02137 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4018 ave 4018 max 4018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143644 ave 143644 max 143644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143644 Ave neighs/atom = 35.911 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.991191316133, Press = 175.64105803727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 127.41102 127.41102 -23.648251 -23.648251 292.23441 292.23441 1753352.7 1753352.7 81.096705 81.096705 14000 129.18163 129.18163 -20.005967 -20.005967 288.61353 288.61353 2061851 2061851 73.051342 73.051342 Loop time of 5.58213 on 1 procs for 1000 steps with 4000 atoms Performance: 15.478 ns/day, 1.551 hours/ns, 179.143 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0358 | 5.0358 | 5.0358 | 0.0 | 90.21 Neigh | 0.2453 | 0.2453 | 0.2453 | 0.0 | 4.39 Comm | 0.039677 | 0.039677 | 0.039677 | 0.0 | 0.71 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24143 | 0.24143 | 0.24143 | 0.0 | 4.33 Other | | 0.01989 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122858 ave 122858 max 122858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122858 Ave neighs/atom = 30.7145 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.996946394466, Press = 164.991230088037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 129.18163 129.18163 -20.005967 -20.005967 288.61353 288.61353 2061851 2061851 73.051342 73.051342 15000 132.88206 132.88206 -16.468173 -16.468173 288.92816 288.92816 2425684 2425684 65.335419 65.335419 Loop time of 5.93301 on 1 procs for 1000 steps with 4000 atoms Performance: 14.563 ns/day, 1.648 hours/ns, 168.548 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2264 | 5.2264 | 5.2264 | 0.0 | 88.09 Neigh | 0.30804 | 0.30804 | 0.30804 | 0.0 | 5.19 Comm | 0.10406 | 0.10406 | 0.10406 | 0.0 | 1.75 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27334 | 0.27334 | 0.27334 | 0.0 | 4.61 Other | | 0.02112 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3533 ave 3533 max 3533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104012 ave 104012 max 104012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104012 Ave neighs/atom = 26.003 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818394442206, Press = 155.380392655751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 132.88206 132.88206 -16.468173 -16.468173 288.92816 288.92816 2425684 2425684 65.335419 65.335419 16000 137.33636 137.33636 -14.327268 -14.327268 293.40357 293.40357 2861505.2 2861505.2 54.971344 54.971344 Loop time of 5.31404 on 1 procs for 1000 steps with 4000 atoms Performance: 16.259 ns/day, 1.476 hours/ns, 188.181 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5907 | 4.5907 | 4.5907 | 0.0 | 86.39 Neigh | 0.27927 | 0.27927 | 0.27927 | 0.0 | 5.26 Comm | 0.063529 | 0.063529 | 0.063529 | 0.0 | 1.20 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.34602 | 0.34602 | 0.34602 | 0.0 | 6.51 Other | | 0.03453 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88414 ave 88414 max 88414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88414 Ave neighs/atom = 22.1035 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873604127715, Press = 146.724385316468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 137.33636 137.33636 -14.327268 -14.327268 293.40357 293.40357 2861505.2 2861505.2 54.971344 54.971344 17000 140.89634 140.89634 -12.073749 -12.073749 295.93101 295.93101 3368412.6 3368412.6 47.205895 47.205895 Loop time of 4.02773 on 1 procs for 1000 steps with 4000 atoms Performance: 21.451 ns/day, 1.119 hours/ns, 248.279 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5135 | 3.5135 | 3.5135 | 0.0 | 87.23 Neigh | 0.19603 | 0.19603 | 0.19603 | 0.0 | 4.87 Comm | 0.034729 | 0.034729 | 0.034729 | 0.0 | 0.86 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.26294 | 0.26294 | 0.26294 | 0.0 | 6.53 Other | | 0.02047 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74752 ave 74752 max 74752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74752 Ave neighs/atom = 18.688 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883571144307, Press = 138.715041724609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 140.89634 140.89634 -12.073749 -12.073749 295.93101 295.93101 3368412.6 3368412.6 47.205895 47.205895 18000 141.2198 141.2198 -10.303139 -10.303139 293.13141 293.13141 3965923 3965923 39.837089 39.837089 Loop time of 3.53444 on 1 procs for 1000 steps with 4000 atoms Performance: 24.445 ns/day, 0.982 hours/ns, 282.930 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9468 | 2.9468 | 2.9468 | 0.0 | 83.37 Neigh | 0.2161 | 0.2161 | 0.2161 | 0.0 | 6.11 Comm | 0.032168 | 0.032168 | 0.032168 | 0.0 | 0.91 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30727 | 0.30727 | 0.30727 | 0.0 | 8.69 Other | | 0.03209 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63562 ave 63562 max 63562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63562 Ave neighs/atom = 15.8905 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.88562954016, Press = 131.376376145582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 141.2198 141.2198 -10.303139 -10.303139 293.13141 293.13141 3965923 3965923 39.837089 39.837089 19000 141.44001 141.44001 -9.0555037 -9.0555037 291.14377 291.14377 4672015.3 4672015.3 33.16584 33.16584 Loop time of 3.22206 on 1 procs for 1000 steps with 4000 atoms Performance: 26.815 ns/day, 0.895 hours/ns, 310.361 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6803 | 2.6803 | 2.6803 | 0.0 | 83.19 Neigh | 0.1825 | 0.1825 | 0.1825 | 0.0 | 5.66 Comm | 0.03144 | 0.03144 | 0.03144 | 0.0 | 0.98 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30797 | 0.30797 | 0.30797 | 0.0 | 9.56 Other | | 0.0198 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2731 ave 2731 max 2731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54104 ave 54104 max 54104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54104 Ave neighs/atom = 13.526 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.877436836757, Press = 124.648396718305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 141.44001 141.44001 -9.0555037 -9.0555037 291.14377 291.14377 4672015.3 4672015.3 33.16584 33.16584 20000 144.08035 144.08035 -7.3554068 -7.3554068 292.96275 292.96275 5496779.6 5496779.6 28.599267 28.599267 Loop time of 2.64948 on 1 procs for 1000 steps with 4000 atoms Performance: 32.610 ns/day, 0.736 hours/ns, 377.433 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1891 | 2.1891 | 2.1891 | 0.0 | 82.62 Neigh | 0.15249 | 0.15249 | 0.15249 | 0.0 | 5.76 Comm | 0.030477 | 0.030477 | 0.030477 | 0.0 | 1.15 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.25753 | 0.25753 | 0.25753 | 0.0 | 9.72 Other | | 0.01984 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2565 ave 2565 max 2565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46232 ave 46232 max 46232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46232 Ave neighs/atom = 11.558 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.803476880548, Press = 118.436521947192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 144.08035 144.08035 -7.3554068 -7.3554068 292.96275 292.96275 5496779.6 5496779.6 28.599267 28.599267 21000 145.37028 145.37028 -6.5456731 -6.5456731 293.8917 293.8917 6471052.8 6471052.8 24.481726 24.481726 Loop time of 3.01927 on 1 procs for 1000 steps with 4000 atoms Performance: 28.616 ns/day, 0.839 hours/ns, 331.205 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3972 | 2.3972 | 2.3972 | 0.0 | 79.40 Neigh | 0.21364 | 0.21364 | 0.21364 | 0.0 | 7.08 Comm | 0.043876 | 0.043876 | 0.043876 | 0.0 | 1.45 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34265 | 0.34265 | 0.34265 | 0.0 | 11.35 Other | | 0.02184 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2435 ave 2435 max 2435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39454 ave 39454 max 39454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39454 Ave neighs/atom = 9.8635 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.741873753093, Press = 112.725425829436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 145.37028 145.37028 -6.5456731 -6.5456731 293.8917 293.8917 6471052.8 6471052.8 24.481726 24.481726 22000 147.43642 147.43642 -5.3751898 -5.3751898 295.62442 295.62442 7618505 7618505 21.202897 21.202897 Loop time of 2.08024 on 1 procs for 1000 steps with 4000 atoms Performance: 41.534 ns/day, 0.578 hours/ns, 480.713 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.678 | 1.678 | 1.678 | 0.0 | 80.67 Neigh | 0.11009 | 0.11009 | 0.11009 | 0.0 | 5.29 Comm | 0.027208 | 0.027208 | 0.027208 | 0.0 | 1.31 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24634 | 0.24634 | 0.24634 | 0.0 | 11.84 Other | | 0.01852 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2303 ave 2303 max 2303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33360 ave 33360 max 33360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33360 Ave neighs/atom = 8.34 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.770831512813, Press = 107.459087930685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 147.43642 147.43642 -5.3751898 -5.3751898 295.62442 295.62442 7618505 7618505 21.202897 21.202897 23000 149.64556 149.64556 -4.4811021 -4.4811021 298.16848 298.16848 8970774.9 8970774.9 18.203076 18.203076 Loop time of 2.21851 on 1 procs for 1000 steps with 4000 atoms Performance: 38.945 ns/day, 0.616 hours/ns, 450.753 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 77.35 Neigh | 0.14929 | 0.14929 | 0.14929 | 0.0 | 6.73 Comm | 0.037779 | 0.037779 | 0.037779 | 0.0 | 1.70 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29505 | 0.29505 | 0.29505 | 0.0 | 13.30 Other | | 0.02033 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28436 ave 28436 max 28436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28436 Ave neighs/atom = 7.109 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.828587603262, Press = 102.592481913185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 149.64556 149.64556 -4.4811021 -4.4811021 298.16848 298.16848 8970774.9 8970774.9 18.203076 18.203076 24000 146.41143 146.41143 -3.9432787 -3.9432787 290.87138 290.87138 10556155 10556155 15.109704 15.109704 Loop time of 2.12228 on 1 procs for 1000 steps with 4000 atoms Performance: 40.711 ns/day, 0.590 hours/ns, 471.192 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6508 | 1.6508 | 1.6508 | 0.0 | 77.78 Neigh | 0.10832 | 0.10832 | 0.10832 | 0.0 | 5.10 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 1.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 15.05 Other | | 0.01898 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2009 ave 2009 max 2009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24294 ave 24294 max 24294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24294 Ave neighs/atom = 6.0735 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.821890386536, Press = 98.0802451991149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 146.41143 146.41143 -3.9432787 -3.9432787 290.87138 290.87138 10556155 10556155 15.109704 15.109704 25000 147.29895 147.29895 -3.4384238 -3.4384238 291.61167 291.61167 12416393 12416393 12.950051 12.950051 Loop time of 1.89611 on 1 procs for 1000 steps with 4000 atoms Performance: 45.567 ns/day, 0.527 hours/ns, 527.396 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3958 | 1.3958 | 1.3958 | 0.0 | 73.61 Neigh | 0.12533 | 0.12533 | 0.12533 | 0.0 | 6.61 Comm | 0.023524 | 0.023524 | 0.023524 | 0.0 | 1.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33357 | 0.33357 | 0.33357 | 0.0 | 17.59 Other | | 0.01784 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20556 ave 20556 max 20556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20556 Ave neighs/atom = 5.139 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.83812540162, Press = 93.8954404171569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 147.29895 147.29895 -3.4384238 -3.4384238 291.61167 291.61167 12416393 12416393 12.950051 12.950051 26000 150.75653 150.75653 -2.9338621 -2.9338621 297.32448 297.32448 14600516 14600516 11.153012 11.153012 Loop time of 1.96152 on 1 procs for 1000 steps with 4000 atoms Performance: 44.047 ns/day, 0.545 hours/ns, 509.808 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 72.38 Neigh | 0.12364 | 0.12364 | 0.12364 | 0.0 | 6.30 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 1.15 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.33882 | 0.33882 | 0.33882 | 0.0 | 17.27 Other | | 0.05665 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1749 ave 1749 max 1749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17728 Ave neighs/atom = 4.432 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.838705965537, Press = 90.009096635378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.39 | 10.39 | 10.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 150.75653 150.75653 -2.9338621 -2.9338621 297.32448 297.32448 14600516 14600516 11.153012 11.153012 27000 142.12263 142.12263 -2.2505303 -2.2505303 279.29968 279.29968 17158288 17158288 9.020676 9.020676 Loop time of 1.38887 on 1 procs for 1000 steps with 4000 atoms Performance: 62.209 ns/day, 0.386 hours/ns, 720.010 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 72.54 Neigh | 0.087663 | 0.087663 | 0.087663 | 0.0 | 6.31 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 1.59 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.25319 | 0.25319 | 0.25319 | 0.0 | 18.23 Other | | 0.01835 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1623 ave 1623 max 1623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 3.7065 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813802798714, Press = 86.3928253015704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 142.12263 142.12263 -2.2505303 -2.2505303 279.29968 279.29968 17158288 17158288 9.020676 9.020676 28000 145.10148 145.10148 -2.0939538 -2.0939538 284.75955 284.75955 20153584 20153584 7.7746058 7.7746058 Loop time of 2.17482 on 1 procs for 1000 steps with 4000 atoms Performance: 39.728 ns/day, 0.604 hours/ns, 459.809 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.61 | 1.61 | 1.61 | 0.0 | 74.03 Neigh | 0.1019 | 0.1019 | 0.1019 | 0.0 | 4.69 Comm | 0.059617 | 0.059617 | 0.059617 | 0.0 | 2.74 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38648 | 0.38648 | 0.38648 | 0.0 | 17.77 Other | | 0.01674 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1534 ave 1534 max 1534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12656 ave 12656 max 12656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12656 Ave neighs/atom = 3.164 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.74537330107, Press = 83.0247088224925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 145.10148 145.10148 -2.0939538 -2.0939538 284.75955 284.75955 20153584 20153584 7.7746058 7.7746058 29000 149.84793 149.84793 -1.6207536 -1.6207536 293.02644 293.02644 23679117 23679117 6.8480346 6.8480346 Loop time of 1.52814 on 1 procs for 1000 steps with 4000 atoms Performance: 56.539 ns/day, 0.424 hours/ns, 654.391 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 66.99 Neigh | 0.099927 | 0.099927 | 0.099927 | 0.0 | 6.54 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 1.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.33681 | 0.33681 | 0.33681 | 0.0 | 22.04 Other | | 0.04645 | | | 3.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1426 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10882 ave 10882 max 10882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10882 Ave neighs/atom = 2.7205 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.740540320843, Press = 79.8856261431709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 149.84793 149.84793 -1.6207536 -1.6207536 293.02644 293.02644 23679117 23679117 6.8480346 6.8480346 30000 149.64935 149.64935 -1.3205579 -1.3205579 292.06153 292.06153 27815536 27815536 5.8356327 5.8356327 Loop time of 1.56459 on 1 procs for 1000 steps with 4000 atoms Performance: 55.222 ns/day, 0.435 hours/ns, 639.143 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 66.00 Neigh | 0.12974 | 0.12974 | 0.12974 | 0.0 | 8.29 Comm | 0.057145 | 0.057145 | 0.057145 | 0.0 | 3.65 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31121 | 0.31121 | 0.31121 | 0.0 | 19.89 Other | | 0.03389 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9136 ave 9136 max 9136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9136 Ave neighs/atom = 2.284 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.756836205717, Press = 76.953005238878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 149.64935 149.64935 -1.3205579 -1.3205579 292.06153 292.06153 27815536 27815536 5.8356327 5.8356327 31000 151.05401 151.05401 -1.3657768 -1.3657768 294.86642 294.86642 32653079 32653079 4.9900043 4.9900043 Loop time of 1.01526 on 1 procs for 1000 steps with 4000 atoms Performance: 85.101 ns/day, 0.282 hours/ns, 984.966 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66409 | 0.66409 | 0.66409 | 0.0 | 65.41 Neigh | 0.074393 | 0.074393 | 0.074393 | 0.0 | 7.33 Comm | 0.017383 | 0.017383 | 0.017383 | 0.0 | 1.71 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24272 | 0.24272 | 0.24272 | 0.0 | 23.91 Other | | 0.01663 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1283 ave 1283 max 1283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7676 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7676 Ave neighs/atom = 1.919 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.709354830078, Press = 74.2087606109884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 151.05401 151.05401 -1.3657768 -1.3657768 294.86642 294.86642 32653079 32653079 4.9900043 4.9900043 32000 152.59792 152.59792 -0.98812673 -0.98812673 297.12261 297.12261 38330263 38330263 4.2755182 4.2755182 Loop time of 1.00253 on 1 procs for 1000 steps with 4000 atoms Performance: 86.182 ns/day, 0.278 hours/ns, 997.474 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63195 | 0.63195 | 0.63195 | 0.0 | 63.04 Neigh | 0.091887 | 0.091887 | 0.091887 | 0.0 | 9.17 Comm | 0.017451 | 0.017451 | 0.017451 | 0.0 | 1.74 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.24458 | 0.24458 | 0.24458 | 0.0 | 24.40 Other | | 0.01661 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6596 ave 6596 max 6596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6596 Ave neighs/atom = 1.649 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.710448009633, Press = 71.6385298488353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 152.59792 152.59792 -0.98812673 -0.98812673 297.12261 297.12261 38330263 38330263 4.2755182 4.2755182 33000 145.91698 145.91698 -0.96662342 -0.96662342 284.15629 284.15629 44982586 44982586 3.4848659 3.4848659 Loop time of 1.12684 on 1 procs for 1000 steps with 4000 atoms Performance: 76.674 ns/day, 0.313 hours/ns, 887.436 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69713 | 0.69713 | 0.69713 | 0.0 | 61.87 Neigh | 0.082229 | 0.082229 | 0.082229 | 0.0 | 7.30 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 1.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31212 | 0.31212 | 0.31212 | 0.0 | 27.70 Other | | 0.0178 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1106 ave 1106 max 1106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5642 Ave neighs/atom = 1.4105 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.703290933245, Press = 69.2272514690588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 145.91698 145.91698 -0.96662342 -0.96662342 284.15629 284.15629 44982586 44982586 3.4848659 3.4848659 34000 150.32496 150.32496 -0.72798043 -0.72798043 292.22216 292.22216 52749207 52749207 3.0581389 3.0581389 Loop time of 0.962341 on 1 procs for 1000 steps with 4000 atoms Performance: 89.781 ns/day, 0.267 hours/ns, 1039.133 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59649 | 0.59649 | 0.59649 | 0.0 | 61.98 Neigh | 0.076729 | 0.076729 | 0.076729 | 0.0 | 7.97 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 1.69 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25625 | 0.25625 | 0.25625 | 0.0 | 26.63 Other | | 0.0166 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1054 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4796 ave 4796 max 4796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4796 Ave neighs/atom = 1.199 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.68961239742, Press = 66.9618818534338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.32496 150.32496 -0.72798043 -0.72798043 292.22216 292.22216 52749207 52749207 3.0581389 3.0581389 35000 150.74682 150.74682 -0.74276576 -0.74276576 293.06687 293.06687 61863539 61863539 2.6025468 2.6025468 Loop time of 1.04996 on 1 procs for 1000 steps with 4000 atoms Performance: 82.289 ns/day, 0.292 hours/ns, 952.420 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65543 | 0.65543 | 0.65543 | 0.0 | 62.42 Neigh | 0.07165 | 0.07165 | 0.07165 | 0.0 | 6.82 Comm | 0.014429 | 0.014429 | 0.014429 | 0.0 | 1.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.29357 | 0.29357 | 0.29357 | 0.0 | 27.96 Other | | 0.01484 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4074 Ave neighs/atom = 1.0185 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.696824451531, Press = 64.8310436709102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 150.74682 150.74682 -0.74276576 -0.74276576 293.06687 293.06687 61863539 61863539 2.6025468 2.6025468 36000 151.51952 151.51952 -0.65704267 -0.65704267 294.39588 294.39588 72542088 72542088 2.2310153 2.2310153 Loop time of 1.84279 on 1 procs for 1000 steps with 4000 atoms Performance: 46.885 ns/day, 0.512 hours/ns, 542.655 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 59.69 Neigh | 0.19938 | 0.19938 | 0.19938 | 0.0 | 10.82 Comm | 0.032205 | 0.032205 | 0.032205 | 0.0 | 1.75 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.48222 | 0.48222 | 0.48222 | 0.0 | 26.17 Other | | 0.02897 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 945 ave 945 max 945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3488 Ave neighs/atom = 0.872 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.715616030007, Press = 62.8240064206078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.98 | 10.98 | 10.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.51952 151.51952 -0.65704267 -0.65704267 294.39588 294.39588 72542088 72542088 2.2310153 2.2310153 37000 153.28091 153.28091 -0.59200883 -0.59200883 297.6776 297.6776 85027199 85027199 1.9210469 1.9210469 Loop time of 1.9077 on 1 procs for 1000 steps with 4000 atoms Performance: 45.290 ns/day, 0.530 hours/ns, 524.190 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 57.54 Neigh | 0.23284 | 0.23284 | 0.23284 | 0.0 | 12.21 Comm | 0.030257 | 0.030257 | 0.030257 | 0.0 | 1.59 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.4925 | 0.4925 | 0.4925 | 0.0 | 25.82 Other | | 0.05436 | | | 2.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2964 Ave neighs/atom = 0.741 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731106242147, Press = 60.9309033927206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.1 | 11.1 | 11.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 153.28091 153.28091 -0.59200883 -0.59200883 297.6776 297.6776 85027199 85027199 1.9210469 1.9210469 38000 148.9823 148.9823 -0.50534566 -0.50534566 289.19399 289.19399 99637778 99637778 1.5999978 1.5999978 Loop time of 1.10132 on 1 procs for 1000 steps with 4000 atoms Performance: 78.451 ns/day, 0.306 hours/ns, 908.000 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63329 | 0.63329 | 0.63329 | 0.0 | 57.50 Neigh | 0.11094 | 0.11094 | 0.11094 | 0.0 | 10.07 Comm | 0.017451 | 0.017451 | 0.017451 | 0.0 | 1.58 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32005 | 0.32005 | 0.32005 | 0.0 | 29.06 Other | | 0.01954 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 849 ave 849 max 849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2590 Ave neighs/atom = 0.6475 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.732561656499, Press = 59.1430861932817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 148.9823 148.9823 -0.50534566 -0.50534566 289.19399 289.19399 99637778 99637778 1.5999978 1.5999978 39000 150.88669 150.88669 -0.40948082 -0.40948082 292.6927 292.6927 1.1670863e+08 1.1670863e+08 1.3819945 1.3819945 Loop time of 1.12406 on 1 procs for 1000 steps with 4000 atoms Performance: 76.864 ns/day, 0.312 hours/ns, 889.628 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63267 | 0.63267 | 0.63267 | 0.0 | 56.28 Neigh | 0.1274 | 0.1274 | 0.1274 | 0.0 | 11.33 Comm | 0.017076 | 0.017076 | 0.017076 | 0.0 | 1.52 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32705 | 0.32705 | 0.32705 | 0.0 | 29.10 Other | | 0.01982 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2280 ave 2280 max 2280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2280 Ave neighs/atom = 0.57 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.749403574215, Press = 57.4526090308191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.45 | 11.45 | 11.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 150.88669 150.88669 -0.40948082 -0.40948082 292.6927 292.6927 1.1670863e+08 1.1670863e+08 1.3819945 1.3819945 40000 151.83616 151.83616 -0.31909168 -0.31909168 294.35465 294.35465 1.3670872e+08 1.3670872e+08 1.1909166 1.1909166 Loop time of 0.955939 on 1 procs for 1000 steps with 4000 atoms Performance: 90.382 ns/day, 0.266 hours/ns, 1046.092 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49294 | 0.49294 | 0.49294 | 0.0 | 51.57 Neigh | 0.11097 | 0.11097 | 0.11097 | 0.0 | 11.61 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 1.50 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32164 | 0.32164 | 0.32164 | 0.0 | 33.65 Other | | 0.01601 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 780 ave 780 max 780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1886 ave 1886 max 1886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1886 Ave neighs/atom = 0.4715 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.756323879988, Press = 55.8523078324736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.62 | 11.62 | 11.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 151.83616 151.83616 -0.31909168 -0.31909168 294.35465 294.35465 1.3670872e+08 1.3670872e+08 1.1909166 1.1909166 41000 150.27029 150.27029 -0.25117306 -0.25117306 291.19397 291.19397 1.6009058e+08 1.6009058e+08 1.0008973 1.0008973 Loop time of 1.2551 on 1 procs for 1000 steps with 4000 atoms Performance: 68.839 ns/day, 0.349 hours/ns, 796.752 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64224 | 0.64224 | 0.64224 | 0.0 | 51.17 Neigh | 0.19841 | 0.19841 | 0.19841 | 0.0 | 15.81 Comm | 0.029277 | 0.029277 | 0.029277 | 0.0 | 2.33 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.36743 | 0.36743 | 0.36743 | 0.0 | 29.27 Other | | 0.0177 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 722 ave 722 max 722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1602 ave 1602 max 1602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1602 Ave neighs/atom = 0.4005 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 160090582.596892 A^3 has become larger than 144579877.647162 A^3. Aborting calculation. Total wall time: 0:06:18