# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${latticeconst_converted} lattice fcc 5.24850905686617 Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4851 52.4851 52.4851) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000466108 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar 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 82.3809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.884 hours/ns, 12.139 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.059 | 80.059 | 80.059 | 0.0 | 97.18 Neigh | 1.5486 | 1.5486 | 1.5486 | 0.0 | 1.88 Comm | 0.27234 | 0.27234 | 0.27234 | 0.0 | 0.33 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.43992 | 0.43992 | 0.43992 | 0.0 | 0.53 Other | | 0.06128 | | | 0.07 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -67.603033 -67.603033 -197.66195 -197.66195 251.6078 251.6078 199270.33 199270.33 1670.1186 1670.1186 2000 -8.6957895 -8.6957895 -149.23192 -149.23192 271.87668 271.87668 262703.25 262703.25 794.05817 794.05817 Loop time of 59.3849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.496 hours/ns, 16.839 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.295 | 57.295 | 57.295 | 0.0 | 96.48 Neigh | 1.3591 | 1.3591 | 1.3591 | 0.0 | 2.29 Comm | 0.2947 | 0.2947 | 0.2947 | 0.0 | 0.50 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.41598 | 0.41598 | 0.41598 | 0.0 | 0.70 Other | | 0.02027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9232 ave 9232 max 9232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956170 ave 956170 max 956170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956170 Ave neighs/atom = 239.042 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8.6957895 -8.6957895 -149.23192 -149.23192 271.87668 271.87668 262703.25 262703.25 794.05817 794.05817 3000 19.103752 19.103752 -121.02148 -121.02148 271.08176 271.08176 322706.07 322706.07 497.51508 497.51508 Loop time of 45.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.683 | 43.683 | 43.683 | 0.0 | 96.40 Neigh | 0.95644 | 0.95644 | 0.95644 | 0.0 | 2.11 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47544 | 0.47544 | 0.47544 | 0.0 | 1.05 Other | | 0.07977 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 776960 ave 776960 max 776960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776960 Ave neighs/atom = 194.24 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 19.103752 19.103752 -121.02148 -121.02148 271.08176 271.08176 322706.07 322706.07 497.51508 497.51508 4000 38.822647 38.822647 -102.50898 -102.50898 273.41561 273.41561 386197.23 386197.23 346.60671 346.60671 Loop time of 38.058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.276 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.652 | 36.652 | 36.652 | 0.0 | 96.31 Neigh | 0.80493 | 0.80493 | 0.80493 | 0.0 | 2.12 Comm | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.38568 | 0.38568 | 0.38568 | 0.0 | 1.01 Other | | 0.06942 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 648112 ave 648112 max 648112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648112 Ave neighs/atom = 162.028 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 38.822647 38.822647 -102.50898 -102.50898 273.41561 273.41561 386197.23 386197.23 346.60671 346.60671 5000 53.808007 53.808007 -86.267123 -86.267123 270.98484 270.98484 457141.66 457141.66 308.13511 308.13511 Loop time of 30.2024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.861 ns/day, 8.390 hours/ns, 33.110 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.993 | 28.993 | 28.993 | 0.0 | 95.99 Neigh | 0.65081 | 0.65081 | 0.65081 | 0.0 | 2.15 Comm | 0.11424 | 0.11424 | 0.11424 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40577 | 0.40577 | 0.40577 | 0.0 | 1.34 Other | | 0.03898 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549468 ave 549468 max 549468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549468 Ave neighs/atom = 137.367 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.844107492869, Press = 307.632820537197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 53.808007 53.808007 -86.267123 -86.267123 270.98484 270.98484 457141.66 457141.66 308.13511 308.13511 6000 69.557012 69.557012 -73.193505 -73.193505 276.16056 276.16056 538547.2 538547.2 256.59621 256.59621 Loop time of 26.6525 on 1 procs for 1000 steps with 4000 atoms Performance: 3.242 ns/day, 7.403 hours/ns, 37.520 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.365 | 25.365 | 25.365 | 0.0 | 95.17 Neigh | 0.54854 | 0.54854 | 0.54854 | 0.0 | 2.06 Comm | 0.19908 | 0.19908 | 0.19908 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.50153 | 0.50153 | 0.50153 | 0.0 | 1.88 Other | | 0.03887 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6782 ave 6782 max 6782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464606 ave 464606 max 464606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464606 Ave neighs/atom = 116.151 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.956482517393, Press = 269.338768654363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 69.557012 69.557012 -73.193505 -73.193505 276.16056 276.16056 538547.2 538547.2 256.59621 256.59621 7000 78.175421 78.175421 -64.131733 -64.131733 275.30284 275.30284 632190.66 632190.66 200.29082 200.29082 Loop time of 21.1785 on 1 procs for 1000 steps with 4000 atoms Performance: 4.080 ns/day, 5.883 hours/ns, 47.218 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.128 | 20.128 | 20.128 | 0.0 | 95.04 Neigh | 0.54743 | 0.54743 | 0.54743 | 0.0 | 2.58 Comm | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35495 | 0.35495 | 0.35495 | 0.0 | 1.68 Other | | 0.01847 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6393 ave 6393 max 6393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 397196 ave 397196 max 397196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397196 Ave neighs/atom = 99.299 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.165570493159, Press = 245.334681221056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 78.175421 78.175421 -64.131733 -64.131733 275.30284 275.30284 632190.66 632190.66 200.29082 200.29082 8000 85.649169 85.649169 -54.710113 -54.710113 271.53455 271.53455 742705.93 742705.93 178.53462 178.53462 Loop time of 18.7404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.361 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.6 | 17.6 | 17.6 | 0.0 | 93.92 Neigh | 0.43777 | 0.43777 | 0.43777 | 0.0 | 2.34 Comm | 0.12377 | 0.12377 | 0.12377 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56026 | 0.56026 | 0.56026 | 0.0 | 2.99 Other | | 0.01827 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5918 ave 5918 max 5918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339954 ave 339954 max 339954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339954 Ave neighs/atom = 84.9885 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.051846779477, Press = 227.450899155175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 85.649169 85.649169 -54.710113 -54.710113 271.53455 271.53455 742705.93 742705.93 178.53462 178.53462 9000 94.938895 94.938895 -47.017941 -47.017941 274.62512 274.62512 871673.72 871673.72 152.82586 152.82586 Loop time of 16.7157 on 1 procs for 1000 steps with 4000 atoms Performance: 5.169 ns/day, 4.643 hours/ns, 59.824 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.822 | 15.822 | 15.822 | 0.0 | 94.65 Neigh | 0.42731 | 0.42731 | 0.42731 | 0.0 | 2.56 Comm | 0.081443 | 0.081443 | 0.081443 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36702 | 0.36702 | 0.36702 | 0.0 | 2.20 Other | | 0.01796 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5547 ave 5547 max 5547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289990 ave 289990 max 289990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289990 Ave neighs/atom = 72.4975 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.082243361122, Press = 211.455912278344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 94.938895 94.938895 -47.017941 -47.017941 274.62512 274.62512 871673.72 871673.72 152.82586 152.82586 10000 101.60419 101.60419 -40.640341 -40.640341 275.18169 275.18169 1023702.5 1023702.5 134.35628 134.35628 Loop time of 14.5499 on 1 procs for 1000 steps with 4000 atoms Performance: 5.938 ns/day, 4.042 hours/ns, 68.729 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.678 | 13.678 | 13.678 | 0.0 | 94.01 Neigh | 0.32548 | 0.32548 | 0.32548 | 0.0 | 2.24 Comm | 0.098342 | 0.098342 | 0.098342 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39993 | 0.39993 | 0.39993 | 0.0 | 2.75 Other | | 0.04777 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5161 ave 5161 max 5161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245350 ave 245350 max 245350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245350 Ave neighs/atom = 61.3375 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.106796338808, Press = 197.365824031194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 101.60419 101.60419 -40.640341 -40.640341 275.18169 275.18169 1023702.5 1023702.5 134.35628 134.35628 11000 108.30967 108.30967 -34.990866 -34.990866 277.2246 277.2246 1205013.9 1205013.9 112.58365 112.58365 Loop time of 11.6875 on 1 procs for 1000 steps with 4000 atoms Performance: 7.393 ns/day, 3.247 hours/ns, 85.562 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 92.58 Neigh | 0.28661 | 0.28661 | 0.28661 | 0.0 | 2.45 Comm | 0.1356 | 0.1356 | 0.1356 | 0.0 | 1.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42747 | 0.42747 | 0.42747 | 0.0 | 3.66 Other | | 0.01709 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4791 ave 4791 max 4791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210576 ave 210576 max 210576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210576 Ave neighs/atom = 52.644 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.134123674592, Press = 185.104408740137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 108.30967 108.30967 -34.990866 -34.990866 277.2246 277.2246 1205013.9 1205013.9 112.58365 112.58365 12000 112.04883 112.04883 -29.712176 -29.712176 274.24629 274.24629 1416374.3 1416374.3 96.354096 96.354096 Loop time of 10.1318 on 1 procs for 1000 steps with 4000 atoms Performance: 8.528 ns/day, 2.814 hours/ns, 98.700 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3849 | 9.3849 | 9.3849 | 0.0 | 92.63 Neigh | 0.26717 | 0.26717 | 0.26717 | 0.0 | 2.64 Comm | 0.073875 | 0.073875 | 0.073875 | 0.0 | 0.73 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3287 | 0.3287 | 0.3287 | 0.0 | 3.24 Other | | 0.07708 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4555 ave 4555 max 4555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179218 ave 179218 max 179218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179218 Ave neighs/atom = 44.8045 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.034461499498, Press = 173.605300347325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 112.04883 112.04883 -29.712176 -29.712176 274.24629 274.24629 1416374.3 1416374.3 96.354096 96.354096 13000 115.48599 115.48599 -24.909086 -24.909086 271.6038 271.6038 1666001.2 1666001.2 83.615924 83.615924 Loop time of 9.02681 on 1 procs for 1000 steps with 4000 atoms Performance: 9.571 ns/day, 2.507 hours/ns, 110.781 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2585 | 8.2585 | 8.2585 | 0.0 | 91.49 Neigh | 0.25415 | 0.25415 | 0.25415 | 0.0 | 2.82 Comm | 0.031319 | 0.031319 | 0.031319 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44617 | 0.44617 | 0.44617 | 0.0 | 4.94 Other | | 0.03662 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151450 ave 151450 max 151450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151450 Ave neighs/atom = 37.8625 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.848340258015, Press = 163.207752270728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 115.48599 115.48599 -24.909086 -24.909086 271.6038 271.6038 1666001.2 1666001.2 83.615924 83.615924 14000 119.14356 119.14356 -20.880888 -20.880888 270.88679 270.88679 1957391.2 1957391.2 70.189039 70.189039 Loop time of 8.44793 on 1 procs for 1000 steps with 4000 atoms Performance: 10.227 ns/day, 2.347 hours/ns, 118.372 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6762 | 7.6762 | 7.6762 | 0.0 | 90.86 Neigh | 0.32487 | 0.32487 | 0.32487 | 0.0 | 3.85 Comm | 0.1303 | 0.1303 | 0.1303 | 0.0 | 1.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28004 | 0.28004 | 0.28004 | 0.0 | 3.31 Other | | 0.03653 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012 ave 4012 max 4012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128772 ave 128772 max 128772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128772 Ave neighs/atom = 32.193 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.748752930886, Press = 153.589632968227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 119.14356 119.14356 -20.880888 -20.880888 270.88679 270.88679 1957391.2 1957391.2 70.189039 70.189039 15000 122.53613 122.53613 -18.3441 -18.3441 272.54235 272.54235 2301472.8 2301472.8 61.742718 61.742718 Loop time of 6.41243 on 1 procs for 1000 steps with 4000 atoms Performance: 13.474 ns/day, 1.781 hours/ns, 155.947 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6875 | 5.6875 | 5.6875 | 0.0 | 88.70 Neigh | 0.30567 | 0.30567 | 0.30567 | 0.0 | 4.77 Comm | 0.088545 | 0.088545 | 0.088545 | 0.0 | 1.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31486 | 0.31486 | 0.31486 | 0.0 | 4.91 Other | | 0.01581 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109572 ave 109572 max 109572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109572 Ave neighs/atom = 27.393 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.664608542648, Press = 144.860554203672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 122.53613 122.53613 -18.3441 -18.3441 272.54235 272.54235 2301472.8 2301472.8 61.742718 61.742718 16000 127.57274 127.57274 -16.071637 -16.071637 277.88979 277.88979 2711137.3 2711137.3 52.50294 52.50294 Loop time of 5.96131 on 1 procs for 1000 steps with 4000 atoms Performance: 14.493 ns/day, 1.656 hours/ns, 167.748 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2757 | 5.2757 | 5.2757 | 0.0 | 88.50 Neigh | 0.25577 | 0.25577 | 0.25577 | 0.0 | 4.29 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38638 | 0.38638 | 0.38638 | 0.0 | 6.48 Other | | 0.01592 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3556 ave 3556 max 3556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93276 ave 93276 max 93276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93276 Ave neighs/atom = 23.319 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.692333623244, Press = 136.938622718462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.57274 127.57274 -16.071637 -16.071637 277.88979 277.88979 2711137.3 2711137.3 52.50294 52.50294 17000 128.34049 128.34049 -13.071341 -13.071341 273.57077 273.57077 3190480.5 3190480.5 45.454106 45.454106 Loop time of 5.6085 on 1 procs for 1000 steps with 4000 atoms Performance: 15.405 ns/day, 1.558 hours/ns, 178.301 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8807 | 4.8807 | 4.8807 | 0.0 | 87.02 Neigh | 0.27111 | 0.27111 | 0.27111 | 0.0 | 4.83 Comm | 0.065811 | 0.065811 | 0.065811 | 0.0 | 1.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37534 | 0.37534 | 0.37534 | 0.0 | 6.69 Other | | 0.01549 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79090 ave 79090 max 79090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79090 Ave neighs/atom = 19.7725 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.747994669584, Press = 129.609252565718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 128.34049 128.34049 -13.071341 -13.071341 273.57077 273.57077 3190480.5 3190480.5 45.454106 45.454106 18000 130.5859 130.5859 -11.668254 -11.668254 275.2003 275.2003 3761018.6 3761018.6 38.996812 38.996812 Loop time of 4.39259 on 1 procs for 1000 steps with 4000 atoms Performance: 19.670 ns/day, 1.220 hours/ns, 227.656 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6752 | 3.6752 | 3.6752 | 0.0 | 83.67 Neigh | 0.16361 | 0.16361 | 0.16361 | 0.0 | 3.72 Comm | 0.084504 | 0.084504 | 0.084504 | 0.0 | 1.92 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43399 | 0.43399 | 0.43399 | 0.0 | 9.88 Other | | 0.03523 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67042 ave 67042 max 67042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67042 Ave neighs/atom = 16.7605 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.761698109283, Press = 122.916005020685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 130.5859 130.5859 -11.668254 -11.668254 275.2003 275.2003 3761018.6 3761018.6 38.996812 38.996812 19000 131.70557 131.70557 -9.7388434 -9.7388434 273.63381 273.63381 4427131.7 4427131.7 32.308726 32.308726 Loop time of 4.00404 on 1 procs for 1000 steps with 4000 atoms Performance: 21.578 ns/day, 1.112 hours/ns, 249.748 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3416 | 3.3416 | 3.3416 | 0.0 | 83.46 Neigh | 0.17963 | 0.17963 | 0.17963 | 0.0 | 4.49 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 1.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40386 | 0.40386 | 0.40386 | 0.0 | 10.09 Other | | 0.03486 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865 ave 2865 max 2865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57182 ave 57182 max 57182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57182 Ave neighs/atom = 14.2955 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.763728584651, Press = 116.701899944471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.70557 131.70557 -9.7388434 -9.7388434 273.63381 273.63381 4427131.7 4427131.7 32.308726 32.308726 20000 137.00072 137.00072 -8.4316975 -8.4316975 281.34887 281.34887 5213029.3 5213029.3 28.502759 28.502759 Loop time of 3.98544 on 1 procs for 1000 steps with 4000 atoms Performance: 21.679 ns/day, 1.107 hours/ns, 250.913 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3839 | 3.3839 | 3.3839 | 0.0 | 84.91 Neigh | 0.25188 | 0.25188 | 0.25188 | 0.0 | 6.32 Comm | 0.041865 | 0.041865 | 0.041865 | 0.0 | 1.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29315 | 0.29315 | 0.29315 | 0.0 | 7.36 Other | | 0.01464 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2686 ave 2686 max 2686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48564 ave 48564 max 48564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48564 Ave neighs/atom = 12.141 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.770994429989, Press = 110.976961830555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 137.00072 137.00072 -8.4316975 -8.4316975 281.34887 281.34887 5213029.3 5213029.3 28.502759 28.502759 21000 133.25626 133.25626 -7.0066905 -7.0066905 271.34819 271.34819 6137710.2 6137710.2 23.553845 23.553845 Loop time of 3.44626 on 1 procs for 1000 steps with 4000 atoms Performance: 25.071 ns/day, 0.957 hours/ns, 290.170 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8283 | 2.8283 | 2.8283 | 0.0 | 82.07 Neigh | 0.24653 | 0.24653 | 0.24653 | 0.0 | 7.15 Comm | 0.042084 | 0.042084 | 0.042084 | 0.0 | 1.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.29457 | 0.29457 | 0.29457 | 0.0 | 8.55 Other | | 0.03477 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2528 ave 2528 max 2528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41236 ave 41236 max 41236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41236 Ave neighs/atom = 10.309 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.766800540479, Press = 105.688754574186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 133.25626 133.25626 -7.0066905 -7.0066905 271.34819 271.34819 6137710.2 6137710.2 23.553845 23.553845 22000 134.30968 134.30968 -5.9435889 -5.9435889 271.32946 271.32946 7224797.6 7224797.6 20.541985 20.541985 Loop time of 2.84329 on 1 procs for 1000 steps with 4000 atoms Performance: 30.387 ns/day, 0.790 hours/ns, 351.705 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3762 | 2.3762 | 2.3762 | 0.0 | 83.57 Neigh | 0.13282 | 0.13282 | 0.13282 | 0.0 | 4.67 Comm | 0.019398 | 0.019398 | 0.019398 | 0.0 | 0.68 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26975 | 0.26975 | 0.26975 | 0.0 | 9.49 Other | | 0.04512 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2351 ave 2351 max 2351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35038 ave 35038 max 35038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35038 Ave neighs/atom = 8.7595 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.723193851979, Press = 100.796434352223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 134.30968 134.30968 -5.9435889 -5.9435889 271.32946 271.32946 7224797.6 7224797.6 20.541985 20.541985 23000 134.59757 134.59757 -5.3648543 -5.3648543 270.7668 270.7668 8502195 8502195 16.985216 16.985216 Loop time of 2.73216 on 1 procs for 1000 steps with 4000 atoms Performance: 31.623 ns/day, 0.759 hours/ns, 366.011 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1219 | 2.1219 | 2.1219 | 0.0 | 77.66 Neigh | 0.19425 | 0.19425 | 0.19425 | 0.0 | 7.11 Comm | 0.07936 | 0.07936 | 0.07936 | 0.0 | 2.90 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32253 | 0.32253 | 0.32253 | 0.0 | 11.80 Other | | 0.01407 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2209 ave 2209 max 2209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29918 ave 29918 max 29918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29918 Ave neighs/atom = 7.4795 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.681580926041, Press = 96.2626185175453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 134.59757 134.59757 -5.3648543 -5.3648543 270.7668 270.7668 8502195 8502195 16.985216 16.985216 24000 136.13051 136.13051 -4.2150245 -4.2150245 271.50795 271.50795 10000980 10000980 14.736232 14.736232 Loop time of 2.74779 on 1 procs for 1000 steps with 4000 atoms Performance: 31.443 ns/day, 0.763 hours/ns, 363.929 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3037 | 2.3037 | 2.3037 | 0.0 | 83.84 Neigh | 0.15864 | 0.15864 | 0.15864 | 0.0 | 5.77 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 0.67 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23302 | 0.23302 | 0.23302 | 0.0 | 8.48 Other | | 0.03387 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2105 ave 2105 max 2105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25492 ave 25492 max 25492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25492 Ave neighs/atom = 6.373 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.627577281591, Press = 92.0577735014552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 136.13051 136.13051 -4.2150245 -4.2150245 271.50795 271.50795 10000980 10000980 14.736232 14.736232 25000 136.51348 136.51348 -3.7754992 -3.7754992 271.39855 271.39855 11764089 11764089 12.549715 12.549715 Loop time of 2.32303 on 1 procs for 1000 steps with 4000 atoms Performance: 37.193 ns/day, 0.645 hours/ns, 430.473 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6963 | 1.6963 | 1.6963 | 0.0 | 73.02 Neigh | 0.1838 | 0.1838 | 0.1838 | 0.0 | 7.91 Comm | 0.037479 | 0.037479 | 0.037479 | 0.0 | 1.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3918 | 0.3918 | 0.3918 | 0.0 | 16.87 Other | | 0.01364 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1949 ave 1949 max 1949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21744 ave 21744 max 21744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21744 Ave neighs/atom = 5.436 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.579981932404, Press = 88.1556025404954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.35 | 10.35 | 10.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 136.51348 136.51348 -3.7754992 -3.7754992 271.39855 271.39855 11764089 11764089 12.549715 12.549715 26000 137.25376 137.25376 -3.3214042 -3.3214042 271.95219 271.95219 13837455 13837455 10.67066 10.67066 Loop time of 2.06529 on 1 procs for 1000 steps with 4000 atoms Performance: 41.834 ns/day, 0.574 hours/ns, 484.193 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5009 | 1.5009 | 1.5009 | 0.0 | 72.67 Neigh | 0.12274 | 0.12274 | 0.12274 | 0.0 | 5.94 Comm | 0.016603 | 0.016603 | 0.016603 | 0.0 | 0.80 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4118 | 0.4118 | 0.4118 | 0.0 | 19.94 Other | | 0.0132 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18382 ave 18382 max 18382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18382 Ave neighs/atom = 4.5955 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.62204968347, Press = 84.529309813964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 137.25376 137.25376 -3.3214042 -3.3214042 271.95219 271.95219 13837455 13837455 10.67066 10.67066 27000 138.88476 138.88476 -2.7736638 -2.7736638 274.04784 274.04784 16278535 16278535 9.173856 9.173856 Loop time of 2.03377 on 1 procs for 1000 steps with 4000 atoms Performance: 42.483 ns/day, 0.565 hours/ns, 491.699 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4468 | 1.4468 | 1.4468 | 0.0 | 71.14 Neigh | 0.16056 | 0.16056 | 0.16056 | 0.0 | 7.89 Comm | 0.036393 | 0.036393 | 0.036393 | 0.0 | 1.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37654 | 0.37654 | 0.37654 | 0.0 | 18.51 Other | | 0.01345 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1735 ave 1735 max 1735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15572 Ave neighs/atom = 3.893 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.671209463184, Press = 81.1547618990568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 138.88476 138.88476 -2.7736638 -2.7736638 274.04784 274.04784 16278535 16278535 9.173856 9.173856 28000 141.69484 141.69484 -1.9851513 -1.9851513 277.95868 277.95868 19148310 19148310 8.0448749 8.0448749 Loop time of 2.08307 on 1 procs for 1000 steps with 4000 atoms Performance: 41.477 ns/day, 0.579 hours/ns, 480.061 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 69.32 Neigh | 0.14514 | 0.14514 | 0.14514 | 0.0 | 6.97 Comm | 0.075644 | 0.075644 | 0.075644 | 0.0 | 3.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40509 | 0.40509 | 0.40509 | 0.0 | 19.45 Other | | 0.01317 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1585 ave 1585 max 1585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13238 ave 13238 max 13238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13238 Ave neighs/atom = 3.3095 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.707385799186, Press = 78.0093001689028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 141.69484 141.69484 -1.9851513 -1.9851513 277.95868 277.95868 19148310 19148310 8.0448749 8.0448749 29000 140.98356 140.98356 -1.990223 -1.990223 276.59247 276.59247 22510960 22510960 6.7008355 6.7008355 Loop time of 1.84078 on 1 procs for 1000 steps with 4000 atoms Performance: 46.937 ns/day, 0.511 hours/ns, 543.249 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2825 | 1.2825 | 1.2825 | 0.0 | 69.67 Neigh | 0.16659 | 0.16659 | 0.16659 | 0.0 | 9.05 Comm | 0.054875 | 0.054875 | 0.054875 | 0.0 | 2.98 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22361 | 0.22361 | 0.22361 | 0.0 | 12.15 Other | | 0.1132 | | | 6.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1514 ave 1514 max 1514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11320 ave 11320 max 11320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11320 Ave neighs/atom = 2.83 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.703262519599, Press = 75.0713633564939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.47 | 10.47 | 10.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 140.98356 140.98356 -1.990223 -1.990223 276.59247 276.59247 22510960 22510960 6.7008355 6.7008355 30000 137.62847 137.62847 -1.7692097 -1.7692097 269.67426 269.67426 26459555 26459555 5.5908577 5.5908577 Loop time of 1.53243 on 1 procs for 1000 steps with 4000 atoms Performance: 56.381 ns/day, 0.426 hours/ns, 652.558 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 68.70 Neigh | 0.071789 | 0.071789 | 0.071789 | 0.0 | 4.68 Comm | 0.034011 | 0.034011 | 0.034011 | 0.0 | 2.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36111 | 0.36111 | 0.36111 | 0.0 | 23.56 Other | | 0.01271 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1399 ave 1399 max 1399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9532 ave 9532 max 9532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9532 Ave neighs/atom = 2.383 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.708321623371, Press = 72.3250621645856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 137.62847 137.62847 -1.7692097 -1.7692097 269.67426 269.67426 26459555 26459555 5.5908577 5.5908577 31000 140.10381 140.10381 -1.5633744 -1.5633744 274.06478 274.06478 31081699 31081699 4.8236478 4.8236478 Loop time of 1.41945 on 1 procs for 1000 steps with 4000 atoms Performance: 60.869 ns/day, 0.394 hours/ns, 704.499 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89685 | 0.89685 | 0.89685 | 0.0 | 63.18 Neigh | 0.17338 | 0.17338 | 0.17338 | 0.0 | 12.21 Comm | 0.033638 | 0.033638 | 0.033638 | 0.0 | 2.37 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26283 | 0.26283 | 0.26283 | 0.0 | 18.52 Other | | 0.05271 | | | 3.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1331 ave 1331 max 1331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8132 Ave neighs/atom = 2.033 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.727014345087, Press = 69.7542047241139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 140.10381 140.10381 -1.5633744 -1.5633744 274.06478 274.06478 31081699 31081699 4.8236478 4.8236478 32000 138.18452 138.18452 -1.3573836 -1.3573836 269.95328 269.95328 36483405 36483405 4.0595306 4.0595306 Loop time of 1.40673 on 1 procs for 1000 steps with 4000 atoms Performance: 61.419 ns/day, 0.391 hours/ns, 710.870 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84715 | 0.84715 | 0.84715 | 0.0 | 60.22 Neigh | 0.12974 | 0.12974 | 0.12974 | 0.0 | 9.22 Comm | 0.01344 | 0.01344 | 0.01344 | 0.0 | 0.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40385 | 0.40385 | 0.40385 | 0.0 | 28.71 Other | | 0.01251 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1271 ave 1271 max 1271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6906 ave 6906 max 6906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6906 Ave neighs/atom = 1.7265 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.705020799878, Press = 67.3436805628571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.61 | 10.61 | 10.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 138.18452 138.18452 -1.3573836 -1.3573836 269.95328 269.95328 36483405 36483405 4.0595306 4.0595306 33000 140.32691 140.32691 -0.98898445 -0.98898445 273.38518 273.38518 42822757 42822757 3.5097386 3.5097386 Loop time of 1.333 on 1 procs for 1000 steps with 4000 atoms Performance: 64.816 ns/day, 0.370 hours/ns, 750.187 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90928 | 0.90928 | 0.90928 | 0.0 | 68.21 Neigh | 0.088067 | 0.088067 | 0.088067 | 0.0 | 6.61 Comm | 0.012547 | 0.012547 | 0.012547 | 0.0 | 0.94 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3107 | 0.3107 | 0.3107 | 0.0 | 23.31 Other | | 0.01238 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1194 ave 1194 max 1194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5952 ave 5952 max 5952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5952 Ave neighs/atom = 1.488 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.697332138464, Press = 65.0819557612656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 140.32691 140.32691 -0.98898445 -0.98898445 273.38518 273.38518 42822757 42822757 3.5097386 3.5097386 34000 139.58874 139.58874 -0.83709376 -0.83709376 271.6633 271.6633 50267534 50267534 3.0000649 3.0000649 Loop time of 1.3869 on 1 procs for 1000 steps with 4000 atoms Performance: 62.297 ns/day, 0.385 hours/ns, 721.031 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79253 | 0.79253 | 0.79253 | 0.0 | 57.14 Neigh | 0.12913 | 0.12913 | 0.12913 | 0.0 | 9.31 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 1.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41091 | 0.41091 | 0.41091 | 0.0 | 29.63 Other | | 0.03203 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5192 ave 5192 max 5192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5192 Ave neighs/atom = 1.298 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.718542646031, Press = 62.956728826177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 139.58874 139.58874 -0.83709376 -0.83709376 271.6633 271.6633 50267534 50267534 3.0000649 3.0000649 35000 140.00271 140.00271 -0.83526583 -0.83526583 272.46061 272.46061 58993860 58993860 2.5364511 2.5364511 Loop time of 1.2197 on 1 procs for 1000 steps with 4000 atoms Performance: 70.837 ns/day, 0.339 hours/ns, 819.875 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76696 | 0.76696 | 0.76696 | 0.0 | 62.88 Neigh | 0.11592 | 0.11592 | 0.11592 | 0.0 | 9.50 Comm | 0.05202 | 0.05202 | 0.05202 | 0.0 | 4.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25244 | 0.25244 | 0.25244 | 0.0 | 20.70 Other | | 0.03233 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1082 ave 1082 max 1082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4380 ave 4380 max 4380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4380 Ave neighs/atom = 1.095 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.733786205035, Press = 60.9569783977356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.86 | 10.86 | 10.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 140.00271 140.00271 -0.83526583 -0.83526583 272.46061 272.46061 58993860 58993860 2.5364511 2.5364511 36000 142.47183 142.47183 -0.61484028 -0.61484028 276.81086 276.81086 69197891 69197891 2.1977149 2.1977149 Loop time of 0.968733 on 1 procs for 1000 steps with 4000 atoms Performance: 89.189 ns/day, 0.269 hours/ns, 1032.276 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55135 | 0.55135 | 0.55135 | 0.0 | 56.91 Neigh | 0.083269 | 0.083269 | 0.083269 | 0.0 | 8.60 Comm | 0.011497 | 0.011497 | 0.011497 | 0.0 | 1.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31081 | 0.31081 | 0.31081 | 0.0 | 32.08 Other | | 0.01179 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3784 Ave neighs/atom = 0.946 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.740847587934, Press = 59.0725893178857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 142.47183 142.47183 -0.61484028 -0.61484028 276.81086 276.81086 69197891 69197891 2.1977149 2.1977149 37000 139.863 139.863 -0.58297698 -0.58297698 271.70226 271.70226 81160532 81160532 1.844185 1.844185 Loop time of 0.758615 on 1 procs for 1000 steps with 4000 atoms Performance: 113.892 ns/day, 0.211 hours/ns, 1318.192 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42676 | 0.42676 | 0.42676 | 0.0 | 56.25 Neigh | 0.077577 | 0.077577 | 0.077577 | 0.0 | 10.23 Comm | 0.011288 | 0.011288 | 0.011288 | 0.0 | 1.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2313 | 0.2313 | 0.2313 | 0.0 | 30.49 Other | | 0.01166 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 968 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3246 ave 3246 max 3246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3246 Ave neighs/atom = 0.8115 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.769521801037, Press = 57.2948973433554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.06 | 11.06 | 11.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 139.863 139.863 -0.58297698 -0.58297698 271.70226 271.70226 81160532 81160532 1.844185 1.844185 38000 141.26664 141.26664 -0.49569576 -0.49569576 274.24884 274.24884 95144766 95144766 1.5895824 1.5895824 Loop time of 1.18815 on 1 procs for 1000 steps with 4000 atoms Performance: 72.718 ns/day, 0.330 hours/ns, 841.643 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70019 | 0.70019 | 0.70019 | 0.0 | 58.93 Neigh | 0.19019 | 0.19019 | 0.19019 | 0.0 | 16.01 Comm | 0.05135 | 0.05135 | 0.05135 | 0.0 | 4.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23474 | 0.23474 | 0.23474 | 0.0 | 19.76 Other | | 0.01165 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2754 ave 2754 max 2754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2754 Ave neighs/atom = 0.6885 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776114975437, Press = 55.6156737627047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 141.26664 141.26664 -0.49569576 -0.49569576 274.24884 274.24884 95144766 95144766 1.5895824 1.5895824 39000 141.17744 141.17744 -0.43492247 -0.43492247 273.95871 273.95871 1.115155e+08 1.115155e+08 1.3533705 1.3533705 Loop time of 1.01772 on 1 procs for 1000 steps with 4000 atoms Performance: 84.896 ns/day, 0.283 hours/ns, 982.588 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51638 | 0.51638 | 0.51638 | 0.0 | 50.74 Neigh | 0.20226 | 0.20226 | 0.20226 | 0.0 | 19.87 Comm | 0.010624 | 0.010624 | 0.010624 | 0.0 | 1.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27756 | 0.27756 | 0.27756 | 0.0 | 27.27 Other | | 0.01087 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2360 Ave neighs/atom = 0.59 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758535959452, Press = 54.0275314282566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 141.17744 141.17744 -0.43492247 -0.43492247 273.95871 273.95871 1.115155e+08 1.115155e+08 1.3533705 1.3533705 40000 142.87734 142.87734 -0.42319581 -0.42319581 277.22461 277.22461 1.3066859e+08 1.3066859e+08 1.1685322 1.1685322 Loop time of 1.03885 on 1 procs for 1000 steps with 4000 atoms Performance: 83.169 ns/day, 0.289 hours/ns, 962.602 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58663 | 0.58663 | 0.58663 | 0.0 | 56.47 Neigh | 0.1037 | 0.1037 | 0.1037 | 0.0 | 9.98 Comm | 0.010226 | 0.010226 | 0.010226 | 0.0 | 0.98 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30752 | 0.30752 | 0.30752 | 0.0 | 29.60 Other | | 0.03075 | | | 2.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1960 ave 1960 max 1960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1960 Ave neighs/atom = 0.49 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.775851151784, Press = 52.5238352726306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.56 | 11.56 | 11.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 142.87734 142.87734 -0.42319581 -0.42319581 277.22461 277.22461 1.3066859e+08 1.3066859e+08 1.1685322 1.1685322 41000 135.28743 135.28743 -0.31594651 -0.31594651 262.33394 262.33394 1.5302589e+08 1.5302589e+08 0.94490268 0.94490268 Loop time of 0.988959 on 1 procs for 1000 steps with 4000 atoms Performance: 87.365 ns/day, 0.275 hours/ns, 1011.164 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5132 | 0.5132 | 0.5132 | 0.0 | 51.89 Neigh | 0.1679 | 0.1679 | 0.1679 | 0.0 | 16.98 Comm | 0.0098982 | 0.0098982 | 0.0098982 | 0.0 | 1.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28746 | 0.28746 | 0.28746 | 0.0 | 29.07 Other | | 0.01047 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 757 ave 757 max 757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736 Ave neighs/atom = 0.434 Neighbor list builds = 49 Dangerous builds = 0 if "${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: 0:07:40