# 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 ${latticeconst_converted} lattice fcc 5.24850905686617 Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4851 52.4851 52.4851) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00111699 secs variable mass_converted equal 39.948*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 -204.82771 -204.82771 -346.02203 -346.02203 273.15 273.15 144579.88 144579.88 1043.1067 1043.1067 1000 -67.603033 -67.603033 -197.66195 -197.66195 251.6078 251.6078 199270.33 199270.33 1670.1186 1670.1186 Loop time of 66.6736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.296 ns/day, 18.520 hours/ns, 14.998 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 | 64.749 | 64.749 | 64.749 | 0.0 | 97.11 Neigh | 1.2507 | 1.2507 | 1.2507 | 0.0 | 1.88 Comm | 0.19804 | 0.19804 | 0.19804 | 0.0 | 0.30 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.39539 | 0.39539 | 0.39539 | 0.0 | 0.59 Other | | 0.08011 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.25783e+06 ave 1.25783e+06 max 1.25783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1257832 Ave neighs/atom = 314.458 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -67.603033 -67.603033 -197.66195 -197.66195 251.6078 251.6078 199270.33 199270.33 1670.1186 1670.1186 2000 -8.6957895 -8.6957895 -149.23192 -149.23192 271.87668 271.87668 262703.25 262703.25 794.05817 794.05817 Loop time of 50.3193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.978 hours/ns, 19.873 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.587 | 48.587 | 48.587 | 0.0 | 96.56 Neigh | 1.0954 | 1.0954 | 1.0954 | 0.0 | 2.18 Comm | 0.1415 | 0.1415 | 0.1415 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.44198 | 0.44198 | 0.44198 | 0.0 | 0.88 Other | | 0.0534 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956170 ave 956170 max 956170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956170 Ave neighs/atom = 239.042 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8.6957895 -8.6957895 -149.23192 -149.23192 271.87668 271.87668 262703.25 262703.25 794.05817 794.05817 3000 19.103752 19.103752 -121.02148 -121.02148 271.08176 271.08176 322706.07 322706.07 497.51508 497.51508 Loop time of 31.0761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.780 ns/day, 8.632 hours/ns, 32.179 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.078 | 30.078 | 30.078 | 0.0 | 96.79 Neigh | 0.62486 | 0.62486 | 0.62486 | 0.0 | 2.01 Comm | 0.088818 | 0.088818 | 0.088818 | 0.0 | 0.29 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.25586 | 0.25586 | 0.25586 | 0.0 | 0.82 Other | | 0.02808 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 776960 ave 776960 max 776960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776960 Ave neighs/atom = 194.24 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 19.103752 19.103752 -121.02148 -121.02148 271.08176 271.08176 322706.07 322706.07 497.51508 497.51508 4000 38.822647 38.822647 -102.50898 -102.50898 273.41561 273.41561 386197.23 386197.23 346.60671 346.60671 Loop time of 32.9064 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.141 hours/ns, 30.389 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.68 | 31.68 | 31.68 | 0.0 | 96.27 Neigh | 0.73596 | 0.73596 | 0.73596 | 0.0 | 2.24 Comm | 0.09563 | 0.09563 | 0.09563 | 0.0 | 0.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.36687 | 0.36687 | 0.36687 | 0.0 | 1.11 Other | | 0.02762 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 648112 ave 648112 max 648112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648112 Ave neighs/atom = 162.028 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 38.822647 38.822647 -102.50898 -102.50898 273.41561 273.41561 386197.23 386197.23 346.60671 346.60671 5000 53.808007 53.808007 -86.267123 -86.267123 270.98484 270.98484 457141.66 457141.66 308.13511 308.13511 Loop time of 26.9474 on 1 procs for 1000 steps with 4000 atoms Performance: 3.206 ns/day, 7.485 hours/ns, 37.109 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.898 | 25.898 | 25.898 | 0.0 | 96.11 Neigh | 0.64449 | 0.64449 | 0.64449 | 0.0 | 2.39 Comm | 0.08533 | 0.08533 | 0.08533 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29234 | 0.29234 | 0.29234 | 0.0 | 1.08 Other | | 0.02726 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549468 ave 549468 max 549468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549468 Ave neighs/atom = 137.367 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.844107492869, Press = 307.632820537197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 53.808007 53.808007 -86.267123 -86.267123 270.98484 270.98484 457141.66 457141.66 308.13511 308.13511 6000 69.557012 69.557012 -73.193505 -73.193505 276.16056 276.16056 538547.2 538547.2 256.59621 256.59621 Loop time of 28.3755 on 1 procs for 1000 steps with 4000 atoms Performance: 3.045 ns/day, 7.882 hours/ns, 35.242 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.987 | 26.987 | 26.987 | 0.0 | 95.11 Neigh | 0.66728 | 0.66728 | 0.66728 | 0.0 | 2.35 Comm | 0.2071 | 0.2071 | 0.2071 | 0.0 | 0.73 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.47441 | 0.47441 | 0.47441 | 0.0 | 1.67 Other | | 0.03966 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6782 ave 6782 max 6782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464606 ave 464606 max 464606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464606 Ave neighs/atom = 116.151 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.956482517393, Press = 269.338768654363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 69.557012 69.557012 -73.193505 -73.193505 276.16056 276.16056 538547.2 538547.2 256.59621 256.59621 7000 78.175421 78.175421 -64.131733 -64.131733 275.30284 275.30284 632190.66 632190.66 200.29082 200.29082 Loop time of 20.6334 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.732 hours/ns, 48.465 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.587 | 19.587 | 19.587 | 0.0 | 94.93 Neigh | 0.52213 | 0.52213 | 0.52213 | 0.0 | 2.53 Comm | 0.13909 | 0.13909 | 0.13909 | 0.0 | 0.67 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34614 | 0.34614 | 0.34614 | 0.0 | 1.68 Other | | 0.0393 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6393 ave 6393 max 6393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 397196 ave 397196 max 397196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397196 Ave neighs/atom = 99.299 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.165570493159, Press = 245.334681221056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 78.175421 78.175421 -64.131733 -64.131733 275.30284 275.30284 632190.66 632190.66 200.29082 200.29082 8000 85.649169 85.649169 -54.710113 -54.710113 271.53455 271.53455 742705.93 742705.93 178.53462 178.53462 Loop time of 16.3385 on 1 procs for 1000 steps with 4000 atoms Performance: 5.288 ns/day, 4.538 hours/ns, 61.205 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.452 | 15.452 | 15.452 | 0.0 | 94.57 Neigh | 0.43069 | 0.43069 | 0.43069 | 0.0 | 2.64 Comm | 0.077971 | 0.077971 | 0.077971 | 0.0 | 0.48 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.35206 | 0.35206 | 0.35206 | 0.0 | 2.15 Other | | 0.026 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5918 ave 5918 max 5918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339954 ave 339954 max 339954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339954 Ave neighs/atom = 84.9885 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.051846779477, Press = 227.450899155175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 85.649169 85.649169 -54.710113 -54.710113 271.53455 271.53455 742705.93 742705.93 178.53462 178.53462 9000 94.938895 94.938895 -47.017941 -47.017941 274.62512 274.62512 871673.72 871673.72 152.82586 152.82586 Loop time of 13.8076 on 1 procs for 1000 steps with 4000 atoms Performance: 6.257 ns/day, 3.835 hours/ns, 72.424 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.114 | 13.114 | 13.114 | 0.0 | 94.98 Neigh | 0.3141 | 0.3141 | 0.3141 | 0.0 | 2.27 Comm | 0.059225 | 0.059225 | 0.059225 | 0.0 | 0.43 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28214 | 0.28214 | 0.28214 | 0.0 | 2.04 Other | | 0.03825 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5547 ave 5547 max 5547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289990 ave 289990 max 289990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289990 Ave neighs/atom = 72.4975 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.082243361122, Press = 211.455912278344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 94.938895 94.938895 -47.017941 -47.017941 274.62512 274.62512 871673.72 871673.72 152.82586 152.82586 10000 101.60419 101.60419 -40.640341 -40.640341 275.18169 275.18169 1023702.5 1023702.5 134.35628 134.35628 Loop time of 11.8213 on 1 procs for 1000 steps with 4000 atoms Performance: 7.309 ns/day, 3.284 hours/ns, 84.593 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.079 | 11.079 | 11.079 | 0.0 | 93.72 Neigh | 0.31328 | 0.31328 | 0.31328 | 0.0 | 2.65 Comm | 0.079022 | 0.079022 | 0.079022 | 0.0 | 0.67 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.31117 | 0.31117 | 0.31117 | 0.0 | 2.63 Other | | 0.03834 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5161 ave 5161 max 5161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245350 ave 245350 max 245350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245350 Ave neighs/atom = 61.3375 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.106796338808, Press = 197.365824031194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 101.60419 101.60419 -40.640341 -40.640341 275.18169 275.18169 1023702.5 1023702.5 134.35628 134.35628 11000 108.30967 108.30967 -34.990866 -34.990866 277.2246 277.2246 1205013.9 1205013.9 112.58365 112.58365 Loop time of 10.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 8.295 ns/day, 2.893 hours/ns, 96.010 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6688 | 9.6688 | 9.6688 | 0.0 | 92.83 Neigh | 0.29048 | 0.29048 | 0.29048 | 0.0 | 2.79 Comm | 0.08443 | 0.08443 | 0.08443 | 0.0 | 0.81 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.34832 | 0.34832 | 0.34832 | 0.0 | 3.34 Other | | 0.02355 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210576 ave 210576 max 210576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210576 Ave neighs/atom = 52.644 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.134123674592, Press = 185.104408740137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 108.30967 108.30967 -34.990866 -34.990866 277.2246 277.2246 1205013.9 1205013.9 112.58365 112.58365 12000 112.04883 112.04883 -29.712176 -29.712176 274.24629 274.24629 1416374.3 1416374.3 96.354096 96.354096 Loop time of 8.9101 on 1 procs for 1000 steps with 4000 atoms Performance: 9.697 ns/day, 2.475 hours/ns, 112.232 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1825 | 8.1825 | 8.1825 | 0.0 | 91.83 Neigh | 0.31072 | 0.31072 | 0.31072 | 0.0 | 3.49 Comm | 0.047347 | 0.047347 | 0.047347 | 0.0 | 0.53 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.34649 | 0.34649 | 0.34649 | 0.0 | 3.89 Other | | 0.02302 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4555 ave 4555 max 4555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179218 ave 179218 max 179218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179218 Ave neighs/atom = 44.8045 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.034461499498, Press = 173.605300347325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 112.04883 112.04883 -29.712176 -29.712176 274.24629 274.24629 1416374.3 1416374.3 96.354096 96.354096 13000 115.48599 115.48599 -24.909086 -24.909086 271.6038 271.6038 1666001.2 1666001.2 83.615924 83.615924 Loop time of 6.91946 on 1 procs for 1000 steps with 4000 atoms Performance: 12.487 ns/day, 1.922 hours/ns, 144.520 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2819 | 6.2819 | 6.2819 | 0.0 | 90.79 Neigh | 0.26662 | 0.26662 | 0.26662 | 0.0 | 3.85 Comm | 0.069746 | 0.069746 | 0.069746 | 0.0 | 1.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.27956 | 0.27956 | 0.27956 | 0.0 | 4.04 Other | | 0.02156 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151450 ave 151450 max 151450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151450 Ave neighs/atom = 37.8625 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.848340258015, Press = 163.207752270728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 115.48599 115.48599 -24.909086 -24.909086 271.6038 271.6038 1666001.2 1666001.2 83.615924 83.615924 14000 119.14356 119.14356 -20.880888 -20.880888 270.88679 270.88679 1957391.2 1957391.2 70.189039 70.189039 Loop time of 6.89583 on 1 procs for 1000 steps with 4000 atoms Performance: 12.529 ns/day, 1.916 hours/ns, 145.015 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2426 | 6.2426 | 6.2426 | 0.0 | 90.53 Neigh | 0.25308 | 0.25308 | 0.25308 | 0.0 | 3.67 Comm | 0.065161 | 0.065161 | 0.065161 | 0.0 | 0.94 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31049 | 0.31049 | 0.31049 | 0.0 | 4.50 Other | | 0.02442 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012 ave 4012 max 4012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128772 ave 128772 max 128772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128772 Ave neighs/atom = 32.193 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.748752930886, Press = 153.589632968227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 119.14356 119.14356 -20.880888 -20.880888 270.88679 270.88679 1957391.2 1957391.2 70.189039 70.189039 15000 122.53613 122.53613 -18.3441 -18.3441 272.54235 272.54235 2301472.8 2301472.8 61.742718 61.742718 Loop time of 5.8988 on 1 procs for 1000 steps with 4000 atoms Performance: 14.647 ns/day, 1.639 hours/ns, 169.526 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2392 | 5.2392 | 5.2392 | 0.0 | 88.82 Neigh | 0.25408 | 0.25408 | 0.25408 | 0.0 | 4.31 Comm | 0.040309 | 0.040309 | 0.040309 | 0.0 | 0.68 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31736 | 0.31736 | 0.31736 | 0.0 | 5.38 Other | | 0.04777 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109572 ave 109572 max 109572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109572 Ave neighs/atom = 27.393 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.664608542648, Press = 144.860554203672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 122.53613 122.53613 -18.3441 -18.3441 272.54235 272.54235 2301472.8 2301472.8 61.742718 61.742718 16000 127.57274 127.57274 -16.071637 -16.071637 277.88979 277.88979 2711137.3 2711137.3 52.50294 52.50294 Loop time of 9.88614 on 1 procs for 1000 steps with 4000 atoms Performance: 8.740 ns/day, 2.746 hours/ns, 101.152 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.654 | 8.654 | 8.654 | 0.0 | 87.54 Neigh | 0.51269 | 0.51269 | 0.51269 | 0.0 | 5.19 Comm | 0.13567 | 0.13567 | 0.13567 | 0.0 | 1.37 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.54498 | 0.54498 | 0.54498 | 0.0 | 5.51 Other | | 0.0388 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3556 ave 3556 max 3556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93276 ave 93276 max 93276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93276 Ave neighs/atom = 23.319 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.692333623244, Press = 136.938622718462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.57274 127.57274 -16.071637 -16.071637 277.88979 277.88979 2711137.3 2711137.3 52.50294 52.50294 17000 128.34049 128.34049 -13.071341 -13.071341 273.57077 273.57077 3190480.5 3190480.5 45.454106 45.454106 Loop time of 7.12 on 1 procs for 1000 steps with 4000 atoms Performance: 12.135 ns/day, 1.978 hours/ns, 140.449 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1299 | 6.1299 | 6.1299 | 0.0 | 86.09 Neigh | 0.30589 | 0.30589 | 0.30589 | 0.0 | 4.30 Comm | 0.093273 | 0.093273 | 0.093273 | 0.0 | 1.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.51892 | 0.51892 | 0.51892 | 0.0 | 7.29 Other | | 0.07193 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79090 ave 79090 max 79090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79090 Ave neighs/atom = 19.7725 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.747994669584, Press = 129.609252565718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 128.34049 128.34049 -13.071341 -13.071341 273.57077 273.57077 3190480.5 3190480.5 45.454106 45.454106 18000 130.5859 130.5859 -11.668254 -11.668254 275.2003 275.2003 3761018.6 3761018.6 38.996812 38.996812 Loop time of 3.97159 on 1 procs for 1000 steps with 4000 atoms Performance: 21.755 ns/day, 1.103 hours/ns, 251.789 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4065 | 3.4065 | 3.4065 | 0.0 | 85.77 Neigh | 0.19017 | 0.19017 | 0.19017 | 0.0 | 4.79 Comm | 0.050816 | 0.050816 | 0.050816 | 0.0 | 1.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30324 | 0.30324 | 0.30324 | 0.0 | 7.64 Other | | 0.02086 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67042 ave 67042 max 67042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67042 Ave neighs/atom = 16.7605 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.761698109283, Press = 122.916005020685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 130.5859 130.5859 -11.668254 -11.668254 275.2003 275.2003 3761018.6 3761018.6 38.996812 38.996812 19000 131.70557 131.70557 -9.7388434 -9.7388434 273.63381 273.63381 4427131.7 4427131.7 32.308726 32.308726 Loop time of 5.12233 on 1 procs for 1000 steps with 4000 atoms Performance: 16.867 ns/day, 1.423 hours/ns, 195.224 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.365 | 4.365 | 4.365 | 0.0 | 85.22 Neigh | 0.31222 | 0.31222 | 0.31222 | 0.0 | 6.10 Comm | 0.032736 | 0.032736 | 0.032736 | 0.0 | 0.64 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.37388 | 0.37388 | 0.37388 | 0.0 | 7.30 Other | | 0.03839 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865 ave 2865 max 2865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57182 ave 57182 max 57182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57182 Ave neighs/atom = 14.2955 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.763728584651, Press = 116.701899944471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.70557 131.70557 -9.7388434 -9.7388434 273.63381 273.63381 4427131.7 4427131.7 32.308726 32.308726 20000 137.00072 137.00072 -8.4316975 -8.4316975 281.34887 281.34887 5213029.3 5213029.3 28.502759 28.502759 Loop time of 5.95603 on 1 procs for 1000 steps with 4000 atoms Performance: 14.506 ns/day, 1.654 hours/ns, 167.897 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.883 | 4.883 | 4.883 | 0.0 | 81.98 Neigh | 0.32502 | 0.32502 | 0.32502 | 0.0 | 5.46 Comm | 0.048418 | 0.048418 | 0.048418 | 0.0 | 0.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.65423 | 0.65423 | 0.65423 | 0.0 | 10.98 Other | | 0.04535 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2686 ave 2686 max 2686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48564 ave 48564 max 48564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48564 Ave neighs/atom = 12.141 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.770994429989, Press = 110.976961830555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 137.00072 137.00072 -8.4316975 -8.4316975 281.34887 281.34887 5213029.3 5213029.3 28.502759 28.502759 21000 133.25626 133.25626 -7.0066905 -7.0066905 271.34819 271.34819 6137710.2 6137710.2 23.553845 23.553845 Loop time of 3.47867 on 1 procs for 1000 steps with 4000 atoms Performance: 24.837 ns/day, 0.966 hours/ns, 287.466 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8541 | 2.8541 | 2.8541 | 0.0 | 82.04 Neigh | 0.19706 | 0.19706 | 0.19706 | 0.0 | 5.66 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 1.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.36229 | 0.36229 | 0.36229 | 0.0 | 10.41 Other | | 0.02983 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2528 ave 2528 max 2528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41236 ave 41236 max 41236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41236 Ave neighs/atom = 10.309 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.766800540479, Press = 105.688754574186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 133.25626 133.25626 -7.0066905 -7.0066905 271.34819 271.34819 6137710.2 6137710.2 23.553845 23.553845 22000 134.30968 134.30968 -5.9435889 -5.9435889 271.32946 271.32946 7224797.6 7224797.6 20.541985 20.541985 Loop time of 3.16211 on 1 procs for 1000 steps with 4000 atoms Performance: 27.324 ns/day, 0.878 hours/ns, 316.245 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5506 | 2.5506 | 2.5506 | 0.0 | 80.66 Neigh | 0.15584 | 0.15584 | 0.15584 | 0.0 | 4.93 Comm | 0.031538 | 0.031538 | 0.031538 | 0.0 | 1.00 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.40175 | 0.40175 | 0.40175 | 0.0 | 12.70 Other | | 0.02235 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2351 ave 2351 max 2351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35038 ave 35038 max 35038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35038 Ave neighs/atom = 8.7595 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.723193851979, Press = 100.796434352223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 134.30968 134.30968 -5.9435889 -5.9435889 271.32946 271.32946 7224797.6 7224797.6 20.541985 20.541985 23000 134.59757 134.59757 -5.3648543 -5.3648543 270.7668 270.7668 8502195 8502195 16.985216 16.985216 Loop time of 2.02906 on 1 procs for 1000 steps with 4000 atoms Performance: 42.581 ns/day, 0.564 hours/ns, 492.838 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5859 | 1.5859 | 1.5859 | 0.0 | 78.16 Neigh | 0.139 | 0.139 | 0.139 | 0.0 | 6.85 Comm | 0.028164 | 0.028164 | 0.028164 | 0.0 | 1.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25604 | 0.25604 | 0.25604 | 0.0 | 12.62 Other | | 0.01987 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29918 ave 29918 max 29918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29918 Ave neighs/atom = 7.4795 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.681580926041, Press = 96.2626185175453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 134.59757 134.59757 -5.3648543 -5.3648543 270.7668 270.7668 8502195 8502195 16.985216 16.985216 24000 136.13051 136.13051 -4.2150245 -4.2150245 271.50795 271.50795 10000980 10000980 14.736232 14.736232 Loop time of 2.52391 on 1 procs for 1000 steps with 4000 atoms Performance: 34.233 ns/day, 0.701 hours/ns, 396.211 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9535 | 1.9535 | 1.9535 | 0.0 | 77.40 Neigh | 0.16523 | 0.16523 | 0.16523 | 0.0 | 6.55 Comm | 0.026804 | 0.026804 | 0.026804 | 0.0 | 1.06 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35854 | 0.35854 | 0.35854 | 0.0 | 14.21 Other | | 0.01978 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2105 ave 2105 max 2105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25492 ave 25492 max 25492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25492 Ave neighs/atom = 6.373 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.627577281591, Press = 92.0577735014552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 136.13051 136.13051 -4.2150245 -4.2150245 271.50795 271.50795 10000980 10000980 14.736232 14.736232 25000 136.51348 136.51348 -3.7754992 -3.7754992 271.39855 271.39855 11764089 11764089 12.549715 12.549715 Loop time of 1.56914 on 1 procs for 1000 steps with 4000 atoms Performance: 55.062 ns/day, 0.436 hours/ns, 637.290 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1852 | 1.1852 | 1.1852 | 0.0 | 75.53 Neigh | 0.11106 | 0.11106 | 0.11106 | 0.0 | 7.08 Comm | 0.024368 | 0.024368 | 0.024368 | 0.0 | 1.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23009 | 0.23009 | 0.23009 | 0.0 | 14.66 Other | | 0.0184 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1949 ave 1949 max 1949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21744 ave 21744 max 21744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21744 Ave neighs/atom = 5.436 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.579981932404, Press = 88.1556025404954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 136.51348 136.51348 -3.7754992 -3.7754992 271.39855 271.39855 11764089 11764089 12.549715 12.549715 26000 137.25376 137.25376 -3.3214042 -3.3214042 271.95219 271.95219 13837455 13837455 10.67066 10.67066 Loop time of 1.49935 on 1 procs for 1000 steps with 4000 atoms Performance: 57.625 ns/day, 0.416 hours/ns, 666.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 74.13 Neigh | 0.10035 | 0.10035 | 0.10035 | 0.0 | 6.69 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 1.62 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.24347 | 0.24347 | 0.24347 | 0.0 | 16.24 Other | | 0.01962 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18382 Ave neighs/atom = 4.5955 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.62204968347, Press = 84.529309813964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 137.25376 137.25376 -3.3214042 -3.3214042 271.95219 271.95219 13837455 13837455 10.67066 10.67066 27000 138.88476 138.88476 -2.7736638 -2.7736638 274.04784 274.04784 16278535 16278535 9.173856 9.173856 Loop time of 1.33973 on 1 procs for 1000 steps with 4000 atoms Performance: 64.491 ns/day, 0.372 hours/ns, 746.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96864 | 0.96864 | 0.96864 | 0.0 | 72.30 Neigh | 0.091499 | 0.091499 | 0.091499 | 0.0 | 6.83 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 1.71 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.23753 | 0.23753 | 0.23753 | 0.0 | 17.73 Other | | 0.01906 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1735 ave 1735 max 1735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 3.893 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.671209463184, Press = 81.1547618990568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 138.88476 138.88476 -2.7736638 -2.7736638 274.04784 274.04784 16278535 16278535 9.173856 9.173856 28000 141.69484 141.69484 -1.9851513 -1.9851513 277.95868 277.95868 19148310 19148310 8.0448749 8.0448749 Loop time of 1.25395 on 1 procs for 1000 steps with 4000 atoms Performance: 68.902 ns/day, 0.348 hours/ns, 797.479 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88963 | 0.88963 | 0.88963 | 0.0 | 70.95 Neigh | 0.087016 | 0.087016 | 0.087016 | 0.0 | 6.94 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 1.74 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23704 | 0.23704 | 0.23704 | 0.0 | 18.90 Other | | 0.01842 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1585 ave 1585 max 1585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13238 ave 13238 max 13238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13238 Ave neighs/atom = 3.3095 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.707385799186, Press = 78.0093001689028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 141.69484 141.69484 -1.9851513 -1.9851513 277.95868 277.95868 19148310 19148310 8.0448749 8.0448749 29000 140.98356 140.98356 -1.990223 -1.990223 276.59247 276.59247 22510960 22510960 6.7008355 6.7008355 Loop time of 1.12649 on 1 procs for 1000 steps with 4000 atoms Performance: 76.698 ns/day, 0.313 hours/ns, 887.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78083 | 0.78083 | 0.78083 | 0.0 | 69.32 Neigh | 0.07969 | 0.07969 | 0.07969 | 0.0 | 7.07 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 1.76 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22878 | 0.22878 | 0.22878 | 0.0 | 20.31 Other | | 0.01733 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1514 ave 1514 max 1514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11320 ave 11320 max 11320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11320 Ave neighs/atom = 2.83 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.703262519599, Press = 75.0713633564939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.48 | 10.48 | 10.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 140.98356 140.98356 -1.990223 -1.990223 276.59247 276.59247 22510960 22510960 6.7008355 6.7008355 30000 137.62847 137.62847 -1.7692097 -1.7692097 269.67426 269.67426 26459555 26459555 5.5908577 5.5908577 Loop time of 1.02034 on 1 procs for 1000 steps with 4000 atoms Performance: 84.677 ns/day, 0.283 hours/ns, 980.061 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68698 | 0.68698 | 0.68698 | 0.0 | 67.33 Neigh | 0.077189 | 0.077189 | 0.077189 | 0.0 | 7.57 Comm | 0.018438 | 0.018438 | 0.018438 | 0.0 | 1.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22137 | 0.22137 | 0.22137 | 0.0 | 21.70 Other | | 0.01633 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1399 ave 1399 max 1399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9532 ave 9532 max 9532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9532 Ave neighs/atom = 2.383 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.708321623371, Press = 72.3250621645856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 137.62847 137.62847 -1.7692097 -1.7692097 269.67426 269.67426 26459555 26459555 5.5908577 5.5908577 31000 140.10381 140.10381 -1.5633744 -1.5633744 274.06478 274.06478 31081699 31081699 4.8236478 4.8236478 Loop time of 1.04296 on 1 procs for 1000 steps with 4000 atoms Performance: 82.841 ns/day, 0.290 hours/ns, 958.807 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68831 | 0.68831 | 0.68831 | 0.0 | 66.00 Neigh | 0.080217 | 0.080217 | 0.080217 | 0.0 | 7.69 Comm | 0.019137 | 0.019137 | 0.019137 | 0.0 | 1.83 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23741 | 0.23741 | 0.23741 | 0.0 | 22.76 Other | | 0.01784 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1331 ave 1331 max 1331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8132 Ave neighs/atom = 2.033 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.727014345087, Press = 69.7542047241139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 140.10381 140.10381 -1.5633744 -1.5633744 274.06478 274.06478 31081699 31081699 4.8236478 4.8236478 32000 138.18452 138.18452 -1.3573836 -1.3573836 269.95328 269.95328 36483405 36483405 4.0595306 4.0595306 Loop time of 0.922871 on 1 procs for 1000 steps with 4000 atoms Performance: 93.621 ns/day, 0.256 hours/ns, 1083.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59736 | 0.59736 | 0.59736 | 0.0 | 64.73 Neigh | 0.071204 | 0.071204 | 0.071204 | 0.0 | 7.72 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 1.85 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22123 | 0.22123 | 0.22123 | 0.0 | 23.97 Other | | 0.016 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1271 ave 1271 max 1271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6906 ave 6906 max 6906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6906 Ave neighs/atom = 1.7265 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.705020799878, Press = 67.3436805628571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.61 | 10.61 | 10.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 138.18452 138.18452 -1.3573836 -1.3573836 269.95328 269.95328 36483405 36483405 4.0595306 4.0595306 33000 140.32691 140.32691 -0.98898445 -0.98898445 273.38518 273.38518 42822757 42822757 3.5097386 3.5097386 Loop time of 0.957419 on 1 procs for 1000 steps with 4000 atoms Performance: 90.243 ns/day, 0.266 hours/ns, 1044.475 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6072 | 0.6072 | 0.6072 | 0.0 | 63.42 Neigh | 0.077373 | 0.077373 | 0.077373 | 0.0 | 8.08 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 1.84 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.23744 | 0.23744 | 0.23744 | 0.0 | 24.80 Other | | 0.01776 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1194 ave 1194 max 1194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5952 ave 5952 max 5952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5952 Ave neighs/atom = 1.488 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.697332138464, Press = 65.0819557612656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 140.32691 140.32691 -0.98898445 -0.98898445 273.38518 273.38518 42822757 42822757 3.5097386 3.5097386 34000 139.58874 139.58874 -0.83709376 -0.83709376 271.6633 271.6633 50267534 50267534 3.0000649 3.0000649 Loop time of 0.871009 on 1 procs for 1000 steps with 4000 atoms Performance: 99.195 ns/day, 0.242 hours/ns, 1148.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53799 | 0.53799 | 0.53799 | 0.0 | 61.77 Neigh | 0.073731 | 0.073731 | 0.073731 | 0.0 | 8.47 Comm | 0.016167 | 0.016167 | 0.016167 | 0.0 | 1.86 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.22699 | 0.22699 | 0.22699 | 0.0 | 26.06 Other | | 0.01609 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5192 ave 5192 max 5192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5192 Ave neighs/atom = 1.298 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.718542646031, Press = 62.956728826177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 139.58874 139.58874 -0.83709376 -0.83709376 271.6633 271.6633 50267534 50267534 3.0000649 3.0000649 35000 140.00271 140.00271 -0.83526583 -0.83526583 272.46061 272.46061 58993860 58993860 2.5364511 2.5364511 Loop time of 0.882863 on 1 procs for 1000 steps with 4000 atoms Performance: 97.863 ns/day, 0.245 hours/ns, 1132.679 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53178 | 0.53178 | 0.53178 | 0.0 | 60.23 Neigh | 0.082414 | 0.082414 | 0.082414 | 0.0 | 9.33 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 1.88 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.23492 | 0.23492 | 0.23492 | 0.0 | 26.61 Other | | 0.01711 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1082 ave 1082 max 1082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4380 ave 4380 max 4380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4380 Ave neighs/atom = 1.095 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.733786205035, Press = 60.9569783977356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.86 | 10.86 | 10.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 140.00271 140.00271 -0.83526583 -0.83526583 272.46061 272.46061 58993860 58993860 2.5364511 2.5364511 36000 142.47183 142.47183 -0.61484028 -0.61484028 276.81086 276.81086 69197891 69197891 2.1977149 2.1977149 Loop time of 0.892382 on 1 procs for 1000 steps with 4000 atoms Performance: 96.820 ns/day, 0.248 hours/ns, 1120.596 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52801 | 0.52801 | 0.52801 | 0.0 | 59.17 Neigh | 0.086041 | 0.086041 | 0.086041 | 0.0 | 9.64 Comm | 0.016977 | 0.016977 | 0.016977 | 0.0 | 1.90 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.24353 | 0.24353 | 0.24353 | 0.0 | 27.29 Other | | 0.01776 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3784 Ave neighs/atom = 0.946 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.740847587934, Press = 59.0725893178857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 142.47183 142.47183 -0.61484028 -0.61484028 276.81086 276.81086 69197891 69197891 2.1977149 2.1977149 37000 139.863 139.863 -0.58297698 -0.58297698 271.70226 271.70226 81160532 81160532 1.844185 1.844185 Loop time of 0.903246 on 1 procs for 1000 steps with 4000 atoms Performance: 95.655 ns/day, 0.251 hours/ns, 1107.118 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.525 | 0.525 | 0.525 | 0.0 | 58.12 Neigh | 0.093696 | 0.093696 | 0.093696 | 0.0 | 10.37 Comm | 0.017054 | 0.017054 | 0.017054 | 0.0 | 1.89 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.24923 | 0.24923 | 0.24923 | 0.0 | 27.59 Other | | 0.01821 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 968 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3246 ave 3246 max 3246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3246 Ave neighs/atom = 0.8115 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.769521801037, Press = 57.2948973433554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.06 | 11.06 | 11.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 139.863 139.863 -0.58297698 -0.58297698 271.70226 271.70226 81160532 81160532 1.844185 1.844185 38000 141.26664 141.26664 -0.49569576 -0.49569576 274.24884 274.24884 95144766 95144766 1.5895824 1.5895824 Loop time of 0.776141 on 1 procs for 1000 steps with 4000 atoms Performance: 111.320 ns/day, 0.216 hours/ns, 1288.426 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43605 | 0.43605 | 0.43605 | 0.0 | 56.18 Neigh | 0.085611 | 0.085611 | 0.085611 | 0.0 | 11.03 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 1.84 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22543 | 0.22543 | 0.22543 | 0.0 | 29.04 Other | | 0.01473 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2754 ave 2754 max 2754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2754 Ave neighs/atom = 0.6885 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.776114975437, Press = 55.6156737627047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 141.26664 141.26664 -0.49569576 -0.49569576 274.24884 274.24884 95144766 95144766 1.5895824 1.5895824 39000 141.17744 141.17744 -0.43492247 -0.43492247 273.95871 273.95871 1.115155e+08 1.115155e+08 1.3533705 1.3533705 Loop time of 0.76669 on 1 procs for 1000 steps with 4000 atoms Performance: 112.692 ns/day, 0.213 hours/ns, 1304.308 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41802 | 0.41802 | 0.41802 | 0.0 | 54.52 Neigh | 0.092374 | 0.092374 | 0.092374 | 0.0 | 12.05 Comm | 0.014011 | 0.014011 | 0.014011 | 0.0 | 1.83 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.22695 | 0.22695 | 0.22695 | 0.0 | 29.60 Other | | 0.0153 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2360 Ave neighs/atom = 0.59 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758535959452, Press = 54.0275314282566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 141.17744 141.17744 -0.43492247 -0.43492247 273.95871 273.95871 1.115155e+08 1.115155e+08 1.3533705 1.3533705 40000 142.87734 142.87734 -0.42319581 -0.42319581 277.22461 277.22461 1.3066859e+08 1.3066859e+08 1.1685322 1.1685322 Loop time of 0.753893 on 1 procs for 1000 steps with 4000 atoms Performance: 114.605 ns/day, 0.209 hours/ns, 1326.448 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40348 | 0.40348 | 0.40348 | 0.0 | 53.52 Neigh | 0.093695 | 0.093695 | 0.093695 | 0.0 | 12.43 Comm | 0.013521 | 0.013521 | 0.013521 | 0.0 | 1.79 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.22824 | 0.22824 | 0.22824 | 0.0 | 30.28 Other | | 0.0149 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1960 ave 1960 max 1960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1960 Ave neighs/atom = 0.49 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.775851151784, Press = 52.5238352726306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.56 | 11.56 | 11.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 142.87734 142.87734 -0.42319581 -0.42319581 277.22461 277.22461 1.3066859e+08 1.3066859e+08 1.1685322 1.1685322 41000 135.28743 135.28743 -0.31594651 -0.31594651 262.33394 262.33394 1.5302589e+08 1.5302589e+08 0.94490268 0.94490268 Loop time of 0.732573 on 1 procs for 1000 steps with 4000 atoms Performance: 117.940 ns/day, 0.203 hours/ns, 1365.052 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38268 | 0.38268 | 0.38268 | 0.0 | 52.24 Neigh | 0.097566 | 0.097566 | 0.097566 | 0.0 | 13.32 Comm | 0.013166 | 0.013166 | 0.013166 | 0.0 | 1.80 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.22482 | 0.22482 | 0.22482 | 0.0 | 30.69 Other | | 0.0143 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 757 ave 757 max 757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736 Ave neighs/atom = 0.434 Neighbor list builds = 49 Dangerous builds = 0 if "${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 153025885.274348 A^3 has become larger than 144579877.647162 A^3. Aborting calculation. Total wall time: 0:06:39