# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.252865672111511*${_u_distance} variable latticeconst_converted equal 5.252865672111511*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25286567211151 Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5287 52.5287 52.5287) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000461102 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_QuinticSmoothed_Jelinek_1972_Ar__MO_908645784389_002 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 144940.209626461 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(1*1*${_u_distance}) variable V0_metal equal 144940.209626461/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144940.209626461*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144940.209626461 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -223.09762 -223.09762 -374.63018 -374.63018 293.15 293.15 144940.21 144940.21 1116.6992 1116.6992 1000 -63.586853 -63.586853 -206.24677 -206.24677 275.98529 275.98529 196398.84 196398.84 1632.5008 1632.5008 Loop time of 16.7296 on 1 procs for 1000 steps with 4000 atoms Performance: 5.165 ns/day, 4.647 hours/ns, 59.774 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.845 | 15.845 | 15.845 | 0.0 | 94.71 Neigh | 0.45209 | 0.45209 | 0.45209 | 0.0 | 2.70 Comm | 0.081737 | 0.081737 | 0.081737 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33298 | 0.33298 | 0.33298 | 0.0 | 1.99 Other | | 0.01785 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831 ave 5831 max 5831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350692 ave 350692 max 350692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350692 Ave neighs/atom = 87.673 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -63.586853 -63.586853 -206.24677 -206.24677 275.98529 275.98529 196398.84 196398.84 1632.5008 1632.5008 2000 -3.5939877 -3.5939877 -153.75105 -153.75105 290.48901 290.48901 256160.47 256160.47 864.39876 864.39876 Loop time of 12.8459 on 1 procs for 1000 steps with 4000 atoms Performance: 6.726 ns/day, 3.568 hours/ns, 77.846 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.009 | 12.009 | 12.009 | 0.0 | 93.48 Neigh | 0.36922 | 0.36922 | 0.36922 | 0.0 | 2.87 Comm | 0.058844 | 0.058844 | 0.058844 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3918 | 0.3918 | 0.3918 | 0.0 | 3.05 Other | | 0.01741 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5240 ave 5240 max 5240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270176 ave 270176 max 270176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270176 Ave neighs/atom = 67.544 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3.5939877 -3.5939877 -153.75105 -153.75105 290.48901 290.48901 256160.47 256160.47 864.39876 864.39876 3000 23.757872 23.757872 -128.2121 -128.2121 293.99622 293.99622 314089.32 314089.32 503.00636 503.00636 Loop time of 10.3638 on 1 procs for 1000 steps with 4000 atoms Performance: 8.337 ns/day, 2.879 hours/ns, 96.490 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5572 | 9.5572 | 9.5572 | 0.0 | 92.22 Neigh | 0.30205 | 0.30205 | 0.30205 | 0.0 | 2.91 Comm | 0.075364 | 0.075364 | 0.075364 | 0.0 | 0.73 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.41202 | 0.41202 | 0.41202 | 0.0 | 3.98 Other | | 0.01706 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222360 ave 222360 max 222360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222360 Ave neighs/atom = 55.59 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 23.757872 23.757872 -128.2121 -128.2121 293.99622 293.99622 314089.32 314089.32 503.00636 503.00636 4000 42.543387 42.543387 -107.45574 -107.45574 290.18348 290.18348 375432 375432 380.8964 380.8964 Loop time of 8.77934 on 1 procs for 1000 steps with 4000 atoms Performance: 9.841 ns/day, 2.439 hours/ns, 113.904 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0357 | 8.0357 | 8.0357 | 0.0 | 91.53 Neigh | 0.27059 | 0.27059 | 0.27059 | 0.0 | 3.08 Comm | 0.093459 | 0.093459 | 0.093459 | 0.0 | 1.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.36263 | 0.36263 | 0.36263 | 0.0 | 4.13 Other | | 0.01687 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185736 ave 185736 max 185736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185736 Ave neighs/atom = 46.434 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 42.543387 42.543387 -107.45574 -107.45574 290.18348 290.18348 375432 375432 380.8964 380.8964 5000 61.875621 61.875621 -90.019258 -90.019258 293.85094 293.85094 446047.68 446047.68 308.6998 308.6998 Loop time of 7.27676 on 1 procs for 1000 steps with 4000 atoms Performance: 11.873 ns/day, 2.021 hours/ns, 137.424 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7011 | 6.7011 | 6.7011 | 0.0 | 92.09 Neigh | 0.21419 | 0.21419 | 0.21419 | 0.0 | 2.94 Comm | 0.091532 | 0.091532 | 0.091532 | 0.0 | 1.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25307 | 0.25307 | 0.25307 | 0.0 | 3.48 Other | | 0.01681 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156158 ave 156158 max 156158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156158 Ave neighs/atom = 39.0395 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.54442374124, Press = 324.041586808221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 61.875621 61.875621 -90.019258 -90.019258 293.85094 293.85094 446047.68 446047.68 308.6998 308.6998 6000 71.409366 71.409366 -77.446079 -77.446079 287.97095 287.97095 527161.09 527161.09 251.14824 251.14824 Loop time of 6.13786 on 1 procs for 1000 steps with 4000 atoms Performance: 14.077 ns/day, 1.705 hours/ns, 162.923 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5396 | 5.5396 | 5.5396 | 0.0 | 90.25 Neigh | 0.20623 | 0.20623 | 0.20623 | 0.0 | 3.36 Comm | 0.029266 | 0.029266 | 0.029266 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32618 | 0.32618 | 0.32618 | 0.0 | 5.31 Other | | 0.03656 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3933 ave 3933 max 3933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132774 ave 132774 max 132774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132774 Ave neighs/atom = 33.1935 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.091623000382, Press = 297.071324590749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 71.409366 71.409366 -77.446079 -77.446079 287.97095 287.97095 527161.09 527161.09 251.14824 251.14824 7000 86.268102 86.268102 -65.751019 -65.751019 294.0913 294.0913 620039.66 620039.66 230.32955 230.32955 Loop time of 6.10522 on 1 procs for 1000 steps with 4000 atoms Performance: 14.152 ns/day, 1.696 hours/ns, 163.794 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3794 | 5.3794 | 5.3794 | 0.0 | 88.11 Neigh | 0.22083 | 0.22083 | 0.22083 | 0.0 | 3.62 Comm | 0.028099 | 0.028099 | 0.028099 | 0.0 | 0.46 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.44054 | 0.44054 | 0.44054 | 0.0 | 7.22 Other | | 0.03631 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3715 ave 3715 max 3715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113706 ave 113706 max 113706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113706 Ave neighs/atom = 28.4265 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.911337798957, Press = 270.596815304541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 86.268102 86.268102 -65.751019 -65.751019 294.0913 294.0913 620039.66 620039.66 230.32955 230.32955 8000 96.870108 96.870108 -56.809347 -56.809347 297.30333 297.30333 729590.74 729590.74 202.03266 202.03266 Loop time of 5.09081 on 1 procs for 1000 steps with 4000 atoms Performance: 16.972 ns/day, 1.414 hours/ns, 196.432 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4447 | 4.4447 | 4.4447 | 0.0 | 87.31 Neigh | 0.19748 | 0.19748 | 0.19748 | 0.0 | 3.88 Comm | 0.036541 | 0.036541 | 0.036541 | 0.0 | 0.72 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.39586 | 0.39586 | 0.39586 | 0.0 | 7.78 Other | | 0.01621 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96504 ave 96504 max 96504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96504 Ave neighs/atom = 24.126 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.926312105216, Press = 250.34113686099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 96.870108 96.870108 -56.809347 -56.809347 297.30333 297.30333 729590.74 729590.74 202.03266 202.03266 9000 102.77527 102.77527 -48.974116 -48.974116 293.56947 293.56947 860114.08 860114.08 170.04138 170.04138 Loop time of 3.85119 on 1 procs for 1000 steps with 4000 atoms Performance: 22.435 ns/day, 1.070 hours/ns, 259.660 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2842 | 3.2842 | 3.2842 | 0.0 | 85.28 Neigh | 0.14841 | 0.14841 | 0.14841 | 0.0 | 3.85 Comm | 0.12542 | 0.12542 | 0.12542 | 0.0 | 3.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.25697 | 0.25697 | 0.25697 | 0.0 | 6.67 Other | | 0.03615 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3214 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82228 ave 82228 max 82228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82228 Ave neighs/atom = 20.557 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.018779031534, Press = 233.439294786935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 102.77527 102.77527 -48.974116 -48.974116 293.56947 293.56947 860114.08 860114.08 170.04138 170.04138 10000 110.09059 110.09059 -41.741243 -41.741243 293.72898 293.72898 1012115.1 1012115.1 145.63306 145.63306 Loop time of 3.73284 on 1 procs for 1000 steps with 4000 atoms Performance: 23.146 ns/day, 1.037 hours/ns, 267.892 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1378 | 3.1378 | 3.1378 | 0.0 | 84.06 Neigh | 0.16146 | 0.16146 | 0.16146 | 0.0 | 4.33 Comm | 0.063887 | 0.063887 | 0.063887 | 0.0 | 1.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31412 | 0.31412 | 0.31412 | 0.0 | 8.42 Other | | 0.05552 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3010 ave 3010 max 3010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70850 ave 70850 max 70850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70850 Ave neighs/atom = 17.7125 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.980504257905, Press = 217.622783234197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 110.09059 110.09059 -41.741243 -41.741243 293.72898 293.72898 1012115.1 1012115.1 145.63306 145.63306 11000 107.9714 107.9714 -36.256365 -36.256365 279.0184 279.0184 1192759.1 1192759.1 115.30486 115.30486 Loop time of 3.62663 on 1 procs for 1000 steps with 4000 atoms Performance: 23.824 ns/day, 1.007 hours/ns, 275.738 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9088 | 2.9088 | 2.9088 | 0.0 | 80.21 Neigh | 0.25331 | 0.25331 | 0.25331 | 0.0 | 6.98 Comm | 0.042841 | 0.042841 | 0.042841 | 0.0 | 1.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38598 | 0.38598 | 0.38598 | 0.0 | 10.64 Other | | 0.0357 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2828 ave 2828 max 2828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 14.9925 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.959249230297, Press = 203.639212305124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 107.9714 107.9714 -36.256365 -36.256365 279.0184 279.0184 1192759.1 1192759.1 115.30486 115.30486 12000 121.78843 121.78843 -30.588706 -30.588706 294.78391 294.78391 1404374.6 1404374.6 109.67104 109.67104 Loop time of 2.90433 on 1 procs for 1000 steps with 4000 atoms Performance: 29.749 ns/day, 0.807 hours/ns, 344.313 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3716 | 2.3716 | 2.3716 | 0.0 | 81.66 Neigh | 0.13243 | 0.13243 | 0.13243 | 0.0 | 4.56 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 0.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36387 | 0.36387 | 0.36387 | 0.0 | 12.53 Other | | 0.01504 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2703 ave 2703 max 2703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51342 ave 51342 max 51342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51342 Ave neighs/atom = 12.8355 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.786934134999, Press = 190.857935168672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 121.78843 121.78843 -30.588706 -30.588706 294.78391 294.78391 1404374.6 1404374.6 109.67104 109.67104 13000 123.45979 123.45979 -26.080077 -26.080077 289.29501 289.29501 1656923.8 1656923.8 92.558333 92.558333 Loop time of 2.4433 on 1 procs for 1000 steps with 4000 atoms Performance: 35.362 ns/day, 0.679 hours/ns, 409.283 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.836 | 1.836 | 1.836 | 0.0 | 75.14 Neigh | 0.16362 | 0.16362 | 0.16362 | 0.0 | 6.70 Comm | 0.021039 | 0.021039 | 0.021039 | 0.0 | 0.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40764 | 0.40764 | 0.40764 | 0.0 | 16.68 Other | | 0.015 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2557 ave 2557 max 2557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 10.8365 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.872281438574, Press = 179.44253558505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 123.45979 123.45979 -26.080077 -26.080077 289.29501 289.29501 1656923.8 1656923.8 92.558333 92.558333 14000 128.81218 128.81218 -22.976188 -22.976188 293.6449 293.6449 1951759.2 1951759.2 76.193043 76.193043 Loop time of 2.60391 on 1 procs for 1000 steps with 4000 atoms Performance: 33.181 ns/day, 0.723 hours/ns, 384.037 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0536 | 2.0536 | 2.0536 | 0.0 | 78.87 Neigh | 0.22073 | 0.22073 | 0.22073 | 0.0 | 8.48 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27456 | 0.27456 | 0.27456 | 0.0 | 10.54 Other | | 0.03512 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2415 ave 2415 max 2415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 9.2865 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972547278551, Press = 168.840765369282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 128.81218 128.81218 -22.976188 -22.976188 293.6449 293.6449 1951759.2 1951759.2 76.193043 76.193043 15000 130.17191 130.17191 -20.102472 -20.102472 290.71598 290.71598 2298213.9 2298213.9 65.347807 65.347807 Loop time of 2.3042 on 1 procs for 1000 steps with 4000 atoms Performance: 37.497 ns/day, 0.640 hours/ns, 433.991 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7185 | 1.7185 | 1.7185 | 0.0 | 74.58 Neigh | 0.10467 | 0.10467 | 0.10467 | 0.0 | 4.54 Comm | 0.049666 | 0.049666 | 0.049666 | 0.0 | 2.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3761 | 0.3761 | 0.3761 | 0.0 | 16.32 Other | | 0.05518 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31716 ave 31716 max 31716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31716 Ave neighs/atom = 7.929 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.951837224108, Press = 159.106991961093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 130.17191 130.17191 -20.102472 -20.102472 290.71598 290.71598 2298213.9 2298213.9 65.347807 65.347807 16000 134.2931 134.2931 -16.414609 -16.414609 291.55429 291.55429 2708325.8 2708325.8 55.95585 55.95585 Loop time of 2.0387 on 1 procs for 1000 steps with 4000 atoms Performance: 42.380 ns/day, 0.566 hours/ns, 490.509 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4414 | 1.4414 | 1.4414 | 0.0 | 70.70 Neigh | 0.091808 | 0.091808 | 0.091808 | 0.0 | 4.50 Comm | 0.058146 | 0.058146 | 0.058146 | 0.0 | 2.85 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43333 | 0.43333 | 0.43333 | 0.0 | 21.26 Other | | 0.014 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2173 ave 2173 max 2173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26776 ave 26776 max 26776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26776 Ave neighs/atom = 6.694 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.807877832831, Press = 150.2572639586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 134.2931 134.2931 -16.414609 -16.414609 291.55429 291.55429 2708325.8 2708325.8 55.95585 55.95585 17000 137.00561 137.00561 -13.732003 -13.732003 291.61213 291.61213 3187464.5 3187464.5 48.375938 48.375938 Loop time of 1.98783 on 1 procs for 1000 steps with 4000 atoms Performance: 43.464 ns/day, 0.552 hours/ns, 503.061 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4099 | 1.4099 | 1.4099 | 0.0 | 70.93 Neigh | 0.11092 | 0.11092 | 0.11092 | 0.0 | 5.58 Comm | 0.037598 | 0.037598 | 0.037598 | 0.0 | 1.89 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38501 | 0.38501 | 0.38501 | 0.0 | 19.37 Other | | 0.04437 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2003 ave 2003 max 2003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22716 ave 22716 max 22716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22716 Ave neighs/atom = 5.679 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.688027685794, Press = 142.091732626872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 137.00561 137.00561 -13.732003 -13.732003 291.61213 291.61213 3187464.5 3187464.5 48.375938 48.375938 18000 138.7563 138.7563 -12.064764 -12.064764 291.77357 291.77357 3754322.8 3754322.8 40.405782 40.405782 Loop time of 1.66924 on 1 procs for 1000 steps with 4000 atoms Performance: 51.760 ns/day, 0.464 hours/ns, 599.075 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 70.41 Neigh | 0.086535 | 0.086535 | 0.086535 | 0.0 | 5.18 Comm | 0.056807 | 0.056807 | 0.056807 | 0.0 | 3.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31631 | 0.31631 | 0.31631 | 0.0 | 18.95 Other | | 0.03428 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1900 ave 1900 max 1900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19218 ave 19218 max 19218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19218 Ave neighs/atom = 4.8045 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.604575588474, Press = 134.622593952807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 138.7563 138.7563 -12.064764 -12.064764 291.77357 291.77357 3754322.8 3754322.8 40.405782 40.405782 19000 139.95674 139.95674 -10.692839 -10.692839 291.44182 291.44182 4422958 4422958 34.830561 34.830561 Loop time of 1.55111 on 1 procs for 1000 steps with 4000 atoms Performance: 55.702 ns/day, 0.431 hours/ns, 644.698 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94051 | 0.94051 | 0.94051 | 0.0 | 60.63 Neigh | 0.12541 | 0.12541 | 0.12541 | 0.0 | 8.09 Comm | 0.035874 | 0.035874 | 0.035874 | 0.0 | 2.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41541 | 0.41541 | 0.41541 | 0.0 | 26.78 Other | | 0.03388 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1753 ave 1753 max 1753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16162 ave 16162 max 16162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16162 Ave neighs/atom = 4.0405 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.543463918035, Press = 127.763356541783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 139.95674 139.95674 -10.692839 -10.692839 291.44182 291.44182 4422958 4422958 34.830561 34.830561 20000 141.80631 141.80631 -8.4252202 -8.4252202 290.63309 290.63309 5209698.4 5209698.4 30.357737 30.357737 Loop time of 1.38852 on 1 procs for 1000 steps with 4000 atoms Performance: 62.224 ns/day, 0.386 hours/ns, 720.191 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96637 | 0.96637 | 0.96637 | 0.0 | 69.60 Neigh | 0.081065 | 0.081065 | 0.081065 | 0.0 | 5.84 Comm | 0.055807 | 0.055807 | 0.055807 | 0.0 | 4.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25163 | 0.25163 | 0.25163 | 0.0 | 18.12 Other | | 0.03362 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13838 ave 13838 max 13838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13838 Ave neighs/atom = 3.4595 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.478115035495, Press = 121.447889423245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 141.80631 141.80631 -8.4252202 -8.4252202 290.63309 290.63309 5209698.4 5209698.4 30.357737 30.357737 21000 143.44996 143.44996 -7.4201348 -7.4201348 291.86842 291.86842 6144335.8 6144335.8 25.343867 25.343867 Loop time of 1.31577 on 1 procs for 1000 steps with 4000 atoms Performance: 65.665 ns/day, 0.365 hours/ns, 760.011 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91388 | 0.91388 | 0.91388 | 0.0 | 69.46 Neigh | 0.059303 | 0.059303 | 0.059303 | 0.0 | 4.51 Comm | 0.01429 | 0.01429 | 0.01429 | 0.0 | 1.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.31464 | 0.31464 | 0.31464 | 0.0 | 23.91 Other | | 0.01363 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1523 ave 1523 max 1523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11812 ave 11812 max 11812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11812 Ave neighs/atom = 2.953 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.439926222491, Press = 115.638607487779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 143.44996 143.44996 -7.4201348 -7.4201348 291.86842 291.86842 6144335.8 6144335.8 25.343867 25.343867 22000 144.99985 144.99985 -6.4855149 -6.4855149 293.05871 293.05871 7237536.2 7237536.2 21.745635 21.745635 Loop time of 1.27367 on 1 procs for 1000 steps with 4000 atoms Performance: 67.835 ns/day, 0.354 hours/ns, 785.133 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75212 | 0.75212 | 0.75212 | 0.0 | 59.05 Neigh | 0.079213 | 0.079213 | 0.079213 | 0.0 | 6.22 Comm | 0.033784 | 0.033784 | 0.033784 | 0.0 | 2.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39493 | 0.39493 | 0.39493 | 0.0 | 31.01 Other | | 0.0136 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1437 ave 1437 max 1437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10004 ave 10004 max 10004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10004 Ave neighs/atom = 2.501 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.390984595943, Press = 110.256355258494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 144.99985 144.99985 -6.4855149 -6.4855149 293.05871 293.05871 7237536.2 7237536.2 21.745635 21.745635 23000 146.16447 146.16447 -5.6347968 -5.6347968 293.66597 293.66597 8521635.8 8521635.8 18.632273 18.632273 Loop time of 1.19914 on 1 procs for 1000 steps with 4000 atoms Performance: 72.052 ns/day, 0.333 hours/ns, 833.931 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73882 | 0.73882 | 0.73882 | 0.0 | 61.61 Neigh | 0.079441 | 0.079441 | 0.079441 | 0.0 | 6.62 Comm | 0.013439 | 0.013439 | 0.013439 | 0.0 | 1.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3138 | 0.3138 | 0.3138 | 0.0 | 26.17 Other | | 0.05361 | | | 4.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1381 ave 1381 max 1381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8628 ave 8628 max 8628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8628 Ave neighs/atom = 2.157 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.353703086028, Press = 105.272895418005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 146.16447 146.16447 -5.6347968 -5.6347968 293.66597 293.66597 8521635.8 8521635.8 18.632273 18.632273 24000 146.72154 146.72154 -4.4083661 -4.4083661 292.37104 292.37104 10041693 10041693 15.889035 15.889035 Loop time of 1.15842 on 1 procs for 1000 steps with 4000 atoms Performance: 74.584 ns/day, 0.322 hours/ns, 863.243 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65584 | 0.65584 | 0.65584 | 0.0 | 56.61 Neigh | 0.099898 | 0.099898 | 0.099898 | 0.0 | 8.62 Comm | 0.033173 | 0.033173 | 0.033173 | 0.0 | 2.86 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35597 | 0.35597 | 0.35597 | 0.0 | 30.73 Other | | 0.0135 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 1.83 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.410238585191, Press = 100.663558553971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.776 | 5.776 | 5.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 146.72154 146.72154 -4.4083661 -4.4083661 292.37104 292.37104 10041693 10041693 15.889035 15.889035 25000 148.30022 148.30022 -3.912274 -3.912274 294.46539 294.46539 11823114 11823114 13.701561 13.701561 Loop time of 1.08625 on 1 procs for 1000 steps with 4000 atoms Performance: 79.539 ns/day, 0.302 hours/ns, 920.596 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70949 | 0.70949 | 0.70949 | 0.0 | 65.32 Neigh | 0.077657 | 0.077657 | 0.077657 | 0.0 | 7.15 Comm | 0.012651 | 0.012651 | 0.012651 | 0.0 | 1.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25302 | 0.25302 | 0.25302 | 0.0 | 23.29 Other | | 0.0334 | | | 3.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1267 ave 1267 max 1267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6158 ave 6158 max 6158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6158 Ave neighs/atom = 1.5395 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.435429018785, Press = 96.3824914162817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.831 | 5.831 | 5.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 148.30022 148.30022 -3.912274 -3.912274 294.46539 294.46539 11823114 11823114 13.701561 13.701561 26000 150.9008 150.9008 -3.1212701 -3.1212701 297.96615 297.96615 13923931 13923931 11.674395 11.674395 Loop time of 1.05367 on 1 procs for 1000 steps with 4000 atoms Performance: 81.999 ns/day, 0.293 hours/ns, 949.060 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50533 | 0.50533 | 0.50533 | 0.0 | 47.96 Neigh | 0.077009 | 0.077009 | 0.077009 | 0.0 | 7.31 Comm | 0.052272 | 0.052272 | 0.052272 | 0.0 | 4.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35545 | 0.35545 | 0.35545 | 0.0 | 33.73 Other | | 0.06358 | | | 6.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5288 ave 5288 max 5288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5288 Ave neighs/atom = 1.322 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.462225348456, Press = 92.407227484119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 150.9008 150.9008 -3.1212701 -3.1212701 297.96615 297.96615 13923931 13923931 11.674395 11.674395 27000 146.95939 146.95939 -3.0050456 -3.0050456 290.11637 290.11637 16385867 16385867 9.6754534 9.6754534 Loop time of 1.03499 on 1 procs for 1000 steps with 4000 atoms Performance: 83.479 ns/day, 0.287 hours/ns, 966.195 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57395 | 0.57395 | 0.57395 | 0.0 | 55.45 Neigh | 0.058756 | 0.058756 | 0.058756 | 0.0 | 5.68 Comm | 0.011933 | 0.011933 | 0.011933 | 0.0 | 1.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37695 | 0.37695 | 0.37695 | 0.0 | 36.42 Other | | 0.01338 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4436 Ave neighs/atom = 1.109 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.489134765565, Press = 88.7043436470156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.024 | 6.024 | 6.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 146.95939 146.95939 -3.0050456 -3.0050456 290.11637 290.11637 16385867 16385867 9.6754534 9.6754534 28000 147.35524 147.35524 -2.4446977 -2.4446977 289.79814 289.79814 19278966 19278966 8.3052749 8.3052749 Loop time of 0.894529 on 1 procs for 1000 steps with 4000 atoms Performance: 96.587 ns/day, 0.248 hours/ns, 1117.907 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51074 | 0.51074 | 0.51074 | 0.0 | 57.10 Neigh | 0.056733 | 0.056733 | 0.056733 | 0.0 | 6.34 Comm | 0.010161 | 0.010161 | 0.010161 | 0.0 | 1.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28495 | 0.28495 | 0.28495 | 0.0 | 31.85 Other | | 0.03191 | | | 3.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 994 ave 994 max 994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3746 ave 3746 max 3746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3746 Ave neighs/atom = 0.9365 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.501019704619, Press = 85.2550107575771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 147.35524 147.35524 -2.4446977 -2.4446977 289.79814 289.79814 19278966 19278966 8.3052749 8.3052749 29000 149.2631 149.2631 -2.0439945 -2.0439945 292.71384 292.71384 22682496 22682496 7.1103857 7.1103857 Loop time of 0.937149 on 1 procs for 1000 steps with 4000 atoms Performance: 92.195 ns/day, 0.260 hours/ns, 1067.066 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55789 | 0.55789 | 0.55789 | 0.0 | 59.53 Neigh | 0.061695 | 0.061695 | 0.061695 | 0.0 | 6.58 Comm | 0.010754 | 0.010754 | 0.010754 | 0.0 | 1.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25406 | 0.25406 | 0.25406 | 0.0 | 27.11 Other | | 0.05271 | | | 5.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3122 Ave neighs/atom = 0.7805 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.537803265157, Press = 82.0370023457368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 149.2631 149.2631 -2.0439945 -2.0439945 292.71384 292.71384 22682496 22682496 7.1103857 7.1103857 30000 151.79626 151.79626 -1.4581104 -1.4581104 296.48098 296.48098 26668718 26668718 6.1404824 6.1404824 Loop time of 0.916431 on 1 procs for 1000 steps with 4000 atoms Performance: 94.279 ns/day, 0.255 hours/ns, 1091.190 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39519 | 0.39519 | 0.39519 | 0.0 | 43.12 Neigh | 0.10369 | 0.10369 | 0.10369 | 0.0 | 11.31 Comm | 0.010344 | 0.010344 | 0.010344 | 0.0 | 1.13 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.39453 | 0.39453 | 0.39453 | 0.0 | 43.05 Other | | 0.0126 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2688 ave 2688 max 2688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2688 Ave neighs/atom = 0.672 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.559401398624, Press = 79.028936173487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.354 | 6.354 | 6.354 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 151.79626 151.79626 -1.4581104 -1.4581104 296.48098 296.48098 26668718 26668718 6.1404824 6.1404824 31000 143.83392 143.83392 -1.4117963 -1.4117963 280.98768 280.98768 31345211 31345211 4.9160332 4.9160332 Loop time of 0.931117 on 1 procs for 1000 steps with 4000 atoms Performance: 92.792 ns/day, 0.259 hours/ns, 1073.979 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39367 | 0.39367 | 0.39367 | 0.0 | 42.28 Neigh | 0.089259 | 0.089259 | 0.089259 | 0.0 | 9.59 Comm | 0.070207 | 0.070207 | 0.070207 | 0.0 | 7.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36554 | 0.36554 | 0.36554 | 0.0 | 39.26 Other | | 0.01241 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2262 ave 2262 max 2262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2262 Ave neighs/atom = 0.5655 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.550641711531, Press = 76.2137522179136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.553 | 6.553 | 6.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 143.83392 143.83392 -1.4117963 -1.4117963 280.98768 280.98768 31345211 31345211 4.9160332 4.9160332 32000 148.57417 148.57417 -1.4013536 -1.4013536 290.13783 290.13783 36824835 36824835 4.3393839 4.3393839 Loop time of 0.652691 on 1 procs for 1000 steps with 4000 atoms Performance: 132.375 ns/day, 0.181 hours/ns, 1532.119 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35855 | 0.35855 | 0.35855 | 0.0 | 54.93 Neigh | 0.070675 | 0.070675 | 0.070675 | 0.0 | 10.83 Comm | 0.0099015 | 0.0099015 | 0.0099015 | 0.0 | 1.52 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.20107 | 0.20107 | 0.20107 | 0.0 | 30.81 Other | | 0.01246 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2004 Ave neighs/atom = 0.501 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.537752476865, Press = 73.5761930353226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 148.57417 148.57417 -1.4013536 -1.4013536 290.13783 290.13783 36824835 36824835 4.3393839 4.3393839 33000 151.2313 151.2313 -1.2018953 -1.2018953 294.89236 294.89236 43224439 43224439 3.7330562 3.7330562 Loop time of 0.88083 on 1 procs for 1000 steps with 4000 atoms Performance: 98.089 ns/day, 0.245 hours/ns, 1135.293 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41432 | 0.41432 | 0.41432 | 0.0 | 47.04 Neigh | 0.071198 | 0.071198 | 0.071198 | 0.0 | 8.08 Comm | 0.0093551 | 0.0093551 | 0.0093551 | 0.0 | 1.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37386 | 0.37386 | 0.37386 | 0.0 | 42.44 Other | | 0.01206 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1728 Ave neighs/atom = 0.432 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.509984165117, Press = 71.1006505855236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.963 | 6.963 | 6.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.2313 151.2313 -1.2018953 -1.2018953 294.89236 294.89236 43224439 43224439 3.7330562 3.7330562 34000 150.95733 150.95733 -1.1035333 -1.1035333 294.17205 294.17205 50748495 50748495 3.1817278 3.1817278 Loop time of 0.85297 on 1 procs for 1000 steps with 4000 atoms Performance: 101.293 ns/day, 0.237 hours/ns, 1172.374 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32145 | 0.32145 | 0.32145 | 0.0 | 37.69 Neigh | 0.18263 | 0.18263 | 0.18263 | 0.0 | 21.41 Comm | 0.0087309 | 0.0087309 | 0.0087309 | 0.0 | 1.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30901 | 0.30901 | 0.30901 | 0.0 | 36.23 Other | | 0.03112 | | | 3.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 717 ave 717 max 717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1546 ave 1546 max 1546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1546 Ave neighs/atom = 0.3865 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.50528866284, Press = 68.7752853042298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.164 | 7.164 | 7.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.95733 150.95733 -1.1035333 -1.1035333 294.17205 294.17205 50748495 50748495 3.1817278 3.1817278 35000 152.68098 152.68098 -0.86931998 -0.86931998 297.05346 297.05346 59582414 59582414 2.7443992 2.7443992 Loop time of 0.867014 on 1 procs for 1000 steps with 4000 atoms Performance: 99.652 ns/day, 0.241 hours/ns, 1153.384 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42545 | 0.42545 | 0.42545 | 0.0 | 49.07 Neigh | 0.1041 | 0.1041 | 0.1041 | 0.0 | 12.01 Comm | 0.0093367 | 0.0093367 | 0.0093367 | 0.0 | 1.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3161 | 0.3161 | 0.3161 | 0.0 | 36.46 Other | | 0.01199 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1306 Ave neighs/atom = 0.3265 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.533081151138, Press = 66.5879623508759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.457 | 7.457 | 7.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 152.68098 152.68098 -0.86931998 -0.86931998 297.05346 297.05346 59582414 59582414 2.7443992 2.7443992 36000 152.47176 152.47176 -0.94466533 -0.94466533 296.79448 296.79448 69881323 69881323 2.3361335 2.3361335 Loop time of 0.829551 on 1 procs for 1000 steps with 4000 atoms Performance: 104.153 ns/day, 0.230 hours/ns, 1205.471 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34448 | 0.34448 | 0.34448 | 0.0 | 41.53 Neigh | 0.14549 | 0.14549 | 0.14549 | 0.0 | 17.54 Comm | 0.028694 | 0.028694 | 0.028694 | 0.0 | 3.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29953 | 0.29953 | 0.29953 | 0.0 | 36.11 Other | | 0.01132 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 636 ave 636 max 636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060 Ave neighs/atom = 0.265 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.496259442038, Press = 64.5267751246547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 152.47176 152.47176 -0.94466533 -0.94466533 296.79448 296.79448 69881323 69881323 2.3361335 2.3361335 37000 151.03907 151.03907 -0.68881191 -0.68881191 293.52787 293.52787 81978411 81978411 1.9674849 1.9674849 Loop time of 0.787085 on 1 procs for 1000 steps with 4000 atoms Performance: 109.772 ns/day, 0.219 hours/ns, 1270.511 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31411 | 0.31411 | 0.31411 | 0.0 | 39.91 Neigh | 0.11707 | 0.11707 | 0.11707 | 0.0 | 14.87 Comm | 0.029093 | 0.029093 | 0.029093 | 0.0 | 3.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31518 | 0.31518 | 0.31518 | 0.0 | 40.04 Other | | 0.01161 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930 Ave neighs/atom = 0.2325 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.506845967553, Press = 62.5829578007246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.228 | 8.228 | 8.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 151.03907 151.03907 -0.68881191 -0.68881191 293.52787 293.52787 81978411 81978411 1.9674849 1.9674849 38000 149.76144 149.76144 -0.52448321 -0.52448321 290.7383 290.7383 96173817 96173817 1.6661554 1.6661554 Loop time of 0.497918 on 1 procs for 1000 steps with 4000 atoms Performance: 173.523 ns/day, 0.138 hours/ns, 2008.363 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19159 | 0.19159 | 0.19159 | 0.0 | 38.48 Neigh | 0.11895 | 0.11895 | 0.11895 | 0.0 | 23.89 Comm | 0.0084755 | 0.0084755 | 0.0084755 | 0.0 | 1.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 33.77 Other | | 0.01071 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750 Ave neighs/atom = 0.1875 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.53483063051, Press = 60.7473096186311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.944 | 8.944 | 8.944 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 149.76144 149.76144 -0.52448321 -0.52448321 290.7383 290.7383 96173817 96173817 1.6661554 1.6661554 39000 147.3395 147.3395 -0.48236593 -0.48236593 285.97142 285.97142 1.1276261e+08 1.1276261e+08 1.3936482 1.3936482 Loop time of 0.825288 on 1 procs for 1000 steps with 4000 atoms Performance: 104.691 ns/day, 0.229 hours/ns, 1211.698 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29466 | 0.29466 | 0.29466 | 0.0 | 35.70 Neigh | 0.21383 | 0.21383 | 0.21383 | 0.0 | 25.91 Comm | 0.0091691 | 0.0091691 | 0.0091691 | 0.0 | 1.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29585 | 0.29585 | 0.29585 | 0.0 | 35.85 Other | | 0.01175 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 566 ave 566 max 566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646 Ave neighs/atom = 0.1615 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.549131349035, Press = 59.0113195467939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.284 | 9.284 | 9.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 147.3395 147.3395 -0.48236593 -0.48236593 285.97142 285.97142 1.1276261e+08 1.1276261e+08 1.3936482 1.3936482 40000 151.9085 151.9085 -0.37373963 -0.37373963 294.60033 294.60033 1.3213387e+08 1.3213387e+08 1.2272583 1.2272583 Loop time of 0.603415 on 1 procs for 1000 steps with 4000 atoms Performance: 143.185 ns/day, 0.168 hours/ns, 1657.234 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18463 | 0.18463 | 0.18463 | 0.0 | 30.60 Neigh | 0.20403 | 0.20403 | 0.20403 | 0.0 | 33.81 Comm | 0.008709 | 0.008709 | 0.008709 | 0.0 | 1.44 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.1746 | 0.1746 | 0.1746 | 0.0 | 28.94 Other | | 0.0314 | | | 5.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 0.14 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.558276199741, Press = 57.3677177854825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.897 | 9.897 | 9.897 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 151.9085 151.9085 -0.37373963 -0.37373963 294.60033 294.60033 1.3213387e+08 1.3213387e+08 1.2272583 1.2272583 41000 152.88833 152.88833 -0.30712688 -0.30712688 296.367 296.367 1.5484558e+08 1.5484558e+08 1.052486 1.052486 Loop time of 0.930997 on 1 procs for 1000 steps with 4000 atoms Performance: 92.804 ns/day, 0.259 hours/ns, 1074.117 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37576 | 0.37576 | 0.37576 | 0.0 | 40.36 Neigh | 0.15351 | 0.15351 | 0.15351 | 0.0 | 16.49 Comm | 0.028439 | 0.028439 | 0.028439 | 0.0 | 3.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32192 | 0.32192 | 0.32192 | 0.0 | 34.58 Other | | 0.05134 | | | 5.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 503 ave 503 max 503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456 Ave neighs/atom = 0.114 Neighbor list builds = 49 Dangerous builds = 0 if "${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 154845581.734787 A^3 has become larger than 144940209.626461 A^3. Aborting calculation. Total wall time: 0:02:03