# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.24417295455933*${_u_distance} variable latticeconst_converted equal 5.24417295455933*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24417295455933 Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00100899 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144221.835764993 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144221.835764993*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144221.835764993 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -213.20436 -213.20436 -354.39869 -354.39869 273.15 273.15 144221.84 144221.84 1045.6951 1045.6951 1000 -74.513818 -74.513818 -204.86616 -204.86616 252.17545 252.17545 198293.86 198293.86 1641.9425 1641.9425 Loop time of 246.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.480 hours/ns, 4.056 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 | 241.49 | 241.49 | 241.49 | 0.0 | 97.96 Neigh | 4.2759 | 4.2759 | 4.2759 | 0.0 | 1.73 Comm | 0.27189 | 0.27189 | 0.27189 | 0.0 | 0.11 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.4144 | 0.4144 | 0.4144 | 0.0 | 0.17 Other | | 0.07834 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17522 ave 17522 max 17522 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: 3.56382e+06 ave 3.56382e+06 max 3.56382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3563822 Ave neighs/atom = 890.956 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -74.513818 -74.513818 -204.86616 -204.86616 252.17545 252.17545 198293.86 198293.86 1641.9425 1641.9425 2000 -14.979087 -14.979087 -154.32416 -154.32416 269.5725 269.5725 260983.66 260983.66 799.12099 799.12099 Loop time of 191.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.109 hours/ns, 5.230 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.62 | 186.62 | 186.62 | 0.0 | 97.61 Neigh | 3.8201 | 3.8201 | 3.8201 | 0.0 | 2.00 Comm | 0.30391 | 0.30391 | 0.30391 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38857 | 0.38857 | 0.38857 | 0.0 | 0.20 Other | | 0.05681 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15327 ave 15327 max 15327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.71687e+06 ave 2.71687e+06 max 2.71687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2716874 Ave neighs/atom = 679.218 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14.979087 -14.979087 -154.32416 -154.32416 269.5725 269.5725 260983.66 260983.66 799.12099 799.12099 3000 13.905554 13.905554 -126.83494 -126.83494 272.27203 272.27203 318832.05 318832.05 496.39747 496.39747 Loop time of 135.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.578 hours/ns, 7.392 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.13 | 132.13 | 132.13 | 0.0 | 97.67 Neigh | 2.5022 | 2.5022 | 2.5022 | 0.0 | 1.85 Comm | 0.1766 | 0.1766 | 0.1766 | 0.0 | 0.13 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.42907 | 0.42907 | 0.42907 | 0.0 | 0.32 Other | | 0.04665 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13933 ave 13933 max 13933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.21659e+06 ave 2.21659e+06 max 2.21659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2216588 Ave neighs/atom = 554.147 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 13.905554 13.905554 -126.83494 -126.83494 272.27203 272.27203 318832.05 318832.05 496.39747 496.39747 4000 31.520384 31.520384 -108.28684 -108.28684 270.46655 270.46655 379911.33 379911.33 317.98742 317.98742 Loop time of 110.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.816 hours/ns, 9.014 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.47 | 108.47 | 108.47 | 0.0 | 97.78 Neigh | 1.853 | 1.853 | 1.853 | 0.0 | 1.67 Comm | 0.20538 | 0.20538 | 0.20538 | 0.0 | 0.19 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.36087 | 0.36087 | 0.36087 | 0.0 | 0.33 Other | | 0.04596 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12785 ave 12785 max 12785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.87133e+06 ave 1.87133e+06 max 1.87133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1871334 Ave neighs/atom = 467.834 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 31.520384 31.520384 -108.28684 -108.28684 270.46655 270.46655 379911.33 379911.33 317.98742 317.98742 5000 49.34603 49.34603 -90.785374 -90.785374 271.0937 271.0937 448322.38 448322.38 286.67914 286.67914 Loop time of 91.8646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.518 hours/ns, 10.886 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.405 | 89.405 | 89.405 | 0.0 | 97.32 Neigh | 1.9331 | 1.9331 | 1.9331 | 0.0 | 2.10 Comm | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33913 | 0.33913 | 0.33913 | 0.0 | 0.37 Other | | 0.04 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11739 ave 11739 max 11739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.57339e+06 ave 1.57339e+06 max 1.57339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1573394 Ave neighs/atom = 393.349 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.712455732315, Press = 291.880719379967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 49.34603 49.34603 -90.785374 -90.785374 271.0937 271.0937 448322.38 448322.38 286.67914 286.67914 6000 63.927818 63.927818 -77.452508 -77.452508 273.50983 273.50983 527822.36 527822.36 238.47645 238.47645 Loop time of 75.4629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.962 hours/ns, 13.252 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.575 | 73.575 | 73.575 | 0.0 | 97.50 Neigh | 1.3012 | 1.3012 | 1.3012 | 0.0 | 1.72 Comm | 0.17326 | 0.17326 | 0.17326 | 0.0 | 0.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.37016 | 0.37016 | 0.37016 | 0.0 | 0.49 Other | | 0.04365 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10940 ave 10940 max 10940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.34642e+06 ave 1.34642e+06 max 1.34642e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1346420 Ave neighs/atom = 336.605 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.924486917527, Press = 268.7323437175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 63.927818 63.927818 -77.452508 -77.452508 273.50983 273.50983 527822.36 527822.36 238.47645 238.47645 7000 76.06304 76.06304 -65.817074 -65.817074 274.4767 274.4767 619050.39 619050.39 205.96658 205.96658 Loop time of 61.843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.179 hours/ns, 16.170 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.147 | 60.147 | 60.147 | 0.0 | 97.26 Neigh | 1.1602 | 1.1602 | 1.1602 | 0.0 | 1.88 Comm | 0.14214 | 0.14214 | 0.14214 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.35069 | 0.35069 | 0.35069 | 0.0 | 0.57 Other | | 0.04301 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10151 ave 10151 max 10151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.13877e+06 ave 1.13877e+06 max 1.13877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1138766 Ave neighs/atom = 284.692 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.116249713589, Press = 246.006385155909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 76.06304 76.06304 -65.817074 -65.817074 274.4767 274.4767 619050.39 619050.39 205.96658 205.96658 8000 84.723529 84.723529 -56.223181 -56.223181 272.67097 272.67097 727145.12 727145.12 184.93426 184.93426 Loop time of 54.4608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.128 hours/ns, 18.362 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.599 | 52.599 | 52.599 | 0.0 | 96.58 Neigh | 1.2422 | 1.2422 | 1.2422 | 0.0 | 2.28 Comm | 0.13424 | 0.13424 | 0.13424 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.44154 | 0.44154 | 0.44154 | 0.0 | 0.81 Other | | 0.04392 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9511 ave 9511 max 9511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976050 ave 976050 max 976050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976050 Ave neighs/atom = 244.012 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.085356700654, Press = 228.814036283517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 84.723529 84.723529 -56.223181 -56.223181 272.67097 272.67097 727145.12 727145.12 184.93426 184.93426 9000 93.251152 93.251152 -48.979567 -48.979567 275.15497 275.15497 851572.89 851572.89 156.14489 156.14489 Loop time of 42.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.942 hours/ns, 23.261 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.674 | 41.674 | 41.674 | 0.0 | 96.94 Neigh | 0.78435 | 0.78435 | 0.78435 | 0.0 | 1.82 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.38709 | 0.38709 | 0.38709 | 0.0 | 0.90 Other | | 0.04085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8909 ave 8909 max 8909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 835184 ave 835184 max 835184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 835184 Ave neighs/atom = 208.796 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.106643111293, Press = 212.166470462857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 93.251152 93.251152 -48.979567 -48.979567 275.15497 275.15497 851572.89 851572.89 156.14489 156.14489 10000 99.748753 99.748753 -41.905296 -41.905296 274.03936 274.03936 997149.45 997149.45 130.01438 130.01438 Loop time of 38.6093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.725 hours/ns, 25.901 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.27 | 37.27 | 37.27 | 0.0 | 96.53 Neigh | 0.85206 | 0.85206 | 0.85206 | 0.0 | 2.21 Comm | 0.091218 | 0.091218 | 0.091218 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36825 | 0.36825 | 0.36825 | 0.0 | 0.95 Other | | 0.02805 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244 ave 8244 max 8244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710420 ave 710420 max 710420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710420 Ave neighs/atom = 177.605 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.132272254241, Press = 197.60695736422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 99.748753 99.748753 -41.905296 -41.905296 274.03936 274.03936 997149.45 997149.45 130.01438 130.01438 11000 106.85436 106.85436 -35.626738 -35.626738 275.63935 275.63935 1170543.2 1170543.2 116.6742 116.6742 Loop time of 37.0549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.293 hours/ns, 26.987 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.652 | 35.652 | 35.652 | 0.0 | 96.21 Neigh | 0.89115 | 0.89115 | 0.89115 | 0.0 | 2.40 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.34 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3328 | 0.3328 | 0.3328 | 0.0 | 0.90 Other | | 0.05363 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7707 ave 7707 max 7707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608066 ave 608066 max 608066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608066 Ave neighs/atom = 152.017 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.296265469031, Press = 185.155597408556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 106.85436 106.85436 -35.626738 -35.626738 275.63935 275.63935 1170543.2 1170543.2 116.6742 116.6742 12000 110.20341 110.20341 -31.00172 -31.00172 273.17089 273.17089 1374664.1 1374664.1 97.631158 97.631158 Loop time of 33.2552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.598 ns/day, 9.238 hours/ns, 30.070 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.733 | 31.733 | 31.733 | 0.0 | 95.42 Neigh | 0.87406 | 0.87406 | 0.87406 | 0.0 | 2.63 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46312 | 0.46312 | 0.46312 | 0.0 | 1.39 Other | | 0.07415 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517136 ave 517136 max 517136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517136 Ave neighs/atom = 129.284 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.231718822058, Press = 173.881747020858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 110.20341 110.20341 -31.00172 -31.00172 273.17089 273.17089 1374664.1 1374664.1 97.631158 97.631158 13000 112.81902 112.81902 -26.257666 -26.257666 269.05327 269.05327 1613921.3 1613921.3 84.465098 84.465098 Loop time of 27.9533 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.765 hours/ns, 35.774 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.535 | 26.535 | 26.535 | 0.0 | 94.93 Neigh | 0.83537 | 0.83537 | 0.83537 | 0.0 | 2.99 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.43 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.42526 | 0.42526 | 0.42526 | 0.0 | 1.52 Other | | 0.03912 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6723 ave 6723 max 6723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440518 ave 440518 max 440518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440518 Ave neighs/atom = 110.129 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.217032626623, Press = 163.500613522033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 112.81902 112.81902 -26.257666 -26.257666 269.05327 269.05327 1613921.3 1613921.3 84.465098 84.465098 14000 118.20577 118.20577 -22.501693 -22.501693 272.20814 272.20814 1897263.7 1897263.7 71.84724 71.84724 Loop time of 23.1002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.740 ns/day, 6.417 hours/ns, 43.290 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.039 | 22.039 | 22.039 | 0.0 | 95.41 Neigh | 0.5773 | 0.5773 | 0.5773 | 0.0 | 2.50 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 0.45 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.35211 | 0.35211 | 0.35211 | 0.0 | 1.52 Other | | 0.02747 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6229 ave 6229 max 6229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376356 ave 376356 max 376356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376356 Ave neighs/atom = 94.089 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.058898489981, Press = 154.113899086483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 118.20577 118.20577 -22.501693 -22.501693 272.20814 272.20814 1897263.7 1897263.7 71.84724 71.84724 15000 124.08588 124.08588 -19.704984 -19.704984 278.17317 278.17317 2232100.4 2232100.4 64.941977 64.941977 Loop time of 19.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.510 hours/ns, 50.410 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.662 | 18.662 | 18.662 | 0.0 | 94.07 Neigh | 0.5688 | 0.5688 | 0.5688 | 0.0 | 2.87 Comm | 0.10934 | 0.10934 | 0.10934 | 0.0 | 0.55 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.47147 | 0.47147 | 0.47147 | 0.0 | 2.38 Other | | 0.02594 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321330 ave 321330 max 321330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321330 Ave neighs/atom = 80.3325 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.08494149634, Press = 145.533450444266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 124.08588 124.08588 -19.704984 -19.704984 278.17317 278.17317 2232100.4 2232100.4 64.941977 64.941977 16000 118.84217 118.84217 -17.467935 -17.467935 263.70114 263.70114 2629277 2629277 49.795118 49.795118 Loop time of 16.0504 on 1 procs for 1000 steps with 4000 atoms Performance: 5.383 ns/day, 4.458 hours/ns, 62.304 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.978 | 14.978 | 14.978 | 0.0 | 93.32 Neigh | 0.58657 | 0.58657 | 0.58657 | 0.0 | 3.65 Comm | 0.073029 | 0.073029 | 0.073029 | 0.0 | 0.45 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.37401 | 0.37401 | 0.37401 | 0.0 | 2.33 Other | | 0.03846 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270314 ave 270314 max 270314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270314 Ave neighs/atom = 67.5785 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.010340630726, Press = 137.671063068268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 118.84217 118.84217 -17.467935 -17.467935 263.70114 263.70114 2629277 2629277 49.795118 49.795118 17000 126.60474 126.60474 -14.057109 -14.057109 272.11989 272.11989 3092442.1 3092442.1 46.699377 46.699377 Loop time of 12.9515 on 1 procs for 1000 steps with 4000 atoms Performance: 6.671 ns/day, 3.598 hours/ns, 77.211 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 92.67 Neigh | 0.44043 | 0.44043 | 0.44043 | 0.0 | 3.40 Comm | 0.070947 | 0.070947 | 0.070947 | 0.0 | 0.55 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.40071 | 0.40071 | 0.40071 | 0.0 | 3.09 Other | | 0.03755 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4964 ave 4964 max 4964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229900 ave 229900 max 229900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229900 Ave neighs/atom = 57.475 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.924418732348, Press = 130.370797510005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 126.60474 126.60474 -14.057109 -14.057109 272.11989 272.11989 3092442.1 3092442.1 46.699377 46.699377 18000 126.51426 126.51426 -12.358234 -12.358234 268.65825 268.65825 3646389.9 3646389.9 38.728352 38.728352 Loop time of 12.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 6.887 ns/day, 3.485 hours/ns, 79.714 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.474 | 11.474 | 11.474 | 0.0 | 91.46 Neigh | 0.49148 | 0.49148 | 0.49148 | 0.0 | 3.92 Comm | 0.11893 | 0.11893 | 0.11893 | 0.0 | 0.95 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.40461 | 0.40461 | 0.40461 | 0.0 | 3.23 Other | | 0.05582 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4648 ave 4648 max 4648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194932 ave 194932 max 194932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194932 Ave neighs/atom = 48.733 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.983158775485, Press = 123.704213426721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 126.51426 126.51426 -12.358234 -12.358234 268.65825 268.65825 3646389.9 3646389.9 38.728352 38.728352 19000 131.99613 131.99613 -9.6174929 -9.6174929 273.96116 273.96116 4293395.4 4293395.4 34.800113 34.800113 Loop time of 9.61211 on 1 procs for 1000 steps with 4000 atoms Performance: 8.989 ns/day, 2.670 hours/ns, 104.035 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8429 | 8.8429 | 8.8429 | 0.0 | 92.00 Neigh | 0.34518 | 0.34518 | 0.34518 | 0.0 | 3.59 Comm | 0.076949 | 0.076949 | 0.076949 | 0.0 | 0.80 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.29655 | 0.29655 | 0.29655 | 0.0 | 3.09 Other | | 0.05052 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4313 ave 4313 max 4313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165748 ave 165748 max 165748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165748 Ave neighs/atom = 41.437 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.952585911951, Press = 117.516181520669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.99613 131.99613 -9.6174929 -9.6174929 273.96116 273.96116 4293395.4 4293395.4 34.800113 34.800113 20000 132.80686 132.80686 -8.7462746 -8.7462746 273.84414 273.84414 5057995.4 5057995.4 29.866173 29.866173 Loop time of 12.3692 on 1 procs for 1000 steps with 4000 atoms Performance: 6.985 ns/day, 3.436 hours/ns, 80.846 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.196 | 11.196 | 11.196 | 0.0 | 90.52 Neigh | 0.57516 | 0.57516 | 0.57516 | 0.0 | 4.65 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 0.81 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.43768 | 0.43768 | 0.43768 | 0.0 | 3.54 Other | | 0.05958 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3989 ave 3989 max 3989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140986 ave 140986 max 140986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140986 Ave neighs/atom = 35.2465 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.916515865437, Press = 111.799239909487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 132.80686 132.80686 -8.7462746 -8.7462746 273.84414 273.84414 5057995.4 5057995.4 29.866173 29.866173 21000 132.98507 132.98507 -8.0839443 -8.0839443 272.90757 272.90757 5956447.3 5956447.3 24.330283 24.330283 Loop time of 7.46945 on 1 procs for 1000 steps with 4000 atoms Performance: 11.567 ns/day, 2.075 hours/ns, 133.879 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6689 | 6.6689 | 6.6689 | 0.0 | 89.28 Neigh | 0.35229 | 0.35229 | 0.35229 | 0.0 | 4.72 Comm | 0.058083 | 0.058083 | 0.058083 | 0.0 | 0.78 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.35357 | 0.35357 | 0.35357 | 0.0 | 4.73 Other | | 0.03652 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3718 ave 3718 max 3718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119368 ave 119368 max 119368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119368 Ave neighs/atom = 29.842 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.978899527379, Press = 106.503238525026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 132.98507 132.98507 -8.0839443 -8.0839443 272.90757 272.90757 5956447.3 5956447.3 24.330283 24.330283 22000 135.77377 135.77377 -6.7760794 -6.7760794 275.77234 275.77234 7008827.2 7008827.2 21.208634 21.208634 Loop time of 9.25906 on 1 procs for 1000 steps with 4000 atoms Performance: 9.331 ns/day, 2.572 hours/ns, 108.002 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2021 | 8.2021 | 8.2021 | 0.0 | 88.58 Neigh | 0.47399 | 0.47399 | 0.47399 | 0.0 | 5.12 Comm | 0.098675 | 0.098675 | 0.098675 | 0.0 | 1.07 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.43982 | 0.43982 | 0.43982 | 0.0 | 4.75 Other | | 0.04435 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101672 ave 101672 max 101672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101672 Ave neighs/atom = 25.418 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.979901293069, Press = 101.591602180934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 135.77377 135.77377 -6.7760794 -6.7760794 275.77234 275.77234 7008827.2 7008827.2 21.208634 21.208634 23000 135.85845 135.85845 -6.01351 -6.01351 274.46092 274.46092 8252237.5 8252237.5 17.854407 17.854407 Loop time of 6.08809 on 1 procs for 1000 steps with 4000 atoms Performance: 14.192 ns/day, 1.691 hours/ns, 164.255 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2917 | 5.2917 | 5.2917 | 0.0 | 86.92 Neigh | 0.37512 | 0.37512 | 0.37512 | 0.0 | 6.16 Comm | 0.076619 | 0.076619 | 0.076619 | 0.0 | 1.26 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.32199 | 0.32199 | 0.32199 | 0.0 | 5.29 Other | | 0.02256 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85614 ave 85614 max 85614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85614 Ave neighs/atom = 21.4035 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.942413308207, Press = 97.0470229037735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 135.85845 135.85845 -6.01351 -6.01351 274.46092 274.46092 8252237.5 8252237.5 17.854407 17.854407 24000 137.08979 137.08979 -4.6158553 -4.6158553 274.13918 274.13918 9716675.6 9716675.6 15.217667 15.217667 Loop time of 7.51899 on 1 procs for 1000 steps with 4000 atoms Performance: 11.491 ns/day, 2.089 hours/ns, 132.997 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4955 | 6.4955 | 6.4955 | 0.0 | 86.39 Neigh | 0.40963 | 0.40963 | 0.40963 | 0.0 | 5.45 Comm | 0.09468 | 0.09468 | 0.09468 | 0.0 | 1.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.449 | 0.449 | 0.449 | 0.0 | 5.97 Other | | 0.07014 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73100 ave 73100 max 73100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73100 Ave neighs/atom = 18.275 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.954401985195, Press = 92.8310953532286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 137.08979 137.08979 -4.6158553 -4.6158553 274.13918 274.13918 9716675.6 9716675.6 15.217667 15.217667 25000 137.68798 137.68798 -3.8306408 -3.8306408 273.77736 273.77736 11436388 11436388 12.961505 12.961505 Loop time of 4.04197 on 1 procs for 1000 steps with 4000 atoms Performance: 21.376 ns/day, 1.123 hours/ns, 247.404 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3841 | 3.3841 | 3.3841 | 0.0 | 83.72 Neigh | 0.28318 | 0.28318 | 0.28318 | 0.0 | 7.01 Comm | 0.037167 | 0.037167 | 0.037167 | 0.0 | 0.92 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31531 | 0.31531 | 0.31531 | 0.0 | 7.80 Other | | 0.02217 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2868 ave 2868 max 2868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62212 ave 62212 max 62212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62212 Ave neighs/atom = 15.553 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.961991541546, Press = 88.9114497921427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.04 | 25.04 | 25.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 137.68798 137.68798 -3.8306408 -3.8306408 273.77736 273.77736 11436388 11436388 12.961505 12.961505 26000 138.86959 138.86959 -3.3738963 -3.3738963 275.17966 275.17966 13454957 13454957 11.106172 11.106172 Loop time of 3.55972 on 1 procs for 1000 steps with 4000 atoms Performance: 24.272 ns/day, 0.989 hours/ns, 280.921 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9332 | 2.9332 | 2.9332 | 0.0 | 82.40 Neigh | 0.2619 | 0.2619 | 0.2619 | 0.0 | 7.36 Comm | 0.045319 | 0.045319 | 0.045319 | 0.0 | 1.27 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.29764 | 0.29764 | 0.29764 | 0.0 | 8.36 Other | | 0.02166 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53146 ave 53146 max 53146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53146 Ave neighs/atom = 13.2865 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.975471519677, Press = 85.2642741042537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 138.86959 138.86959 -3.3738963 -3.3738963 275.17966 275.17966 13454957 13454957 11.106172 11.106172 27000 137.97102 137.97102 -3.0164084 -3.0164084 272.74974 272.74974 15828248 15828248 9.3465111 9.3465111 Loop time of 4.32779 on 1 procs for 1000 steps with 4000 atoms Performance: 19.964 ns/day, 1.202 hours/ns, 231.065 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4715 | 3.4715 | 3.4715 | 0.0 | 80.21 Neigh | 0.29644 | 0.29644 | 0.29644 | 0.0 | 6.85 Comm | 0.060684 | 0.060684 | 0.060684 | 0.0 | 1.40 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.46018 | 0.46018 | 0.46018 | 0.0 | 10.63 Other | | 0.03898 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44804 ave 44804 max 44804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44804 Ave neighs/atom = 11.201 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.977670891374, Press = 81.8673694553197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 137.97102 137.97102 -3.0164084 -3.0164084 272.74974 272.74974 15828248 15828248 9.3465111 9.3465111 28000 138.07541 138.07541 -2.5936781 -2.5936781 272.13389 272.13389 18611294 18611294 7.999312 7.999312 Loop time of 4.139 on 1 procs for 1000 steps with 4000 atoms Performance: 20.875 ns/day, 1.150 hours/ns, 241.604 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3024 | 3.3024 | 3.3024 | 0.0 | 79.79 Neigh | 0.294 | 0.294 | 0.294 | 0.0 | 7.10 Comm | 0.097133 | 0.097133 | 0.097133 | 0.0 | 2.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.41065 | 0.41065 | 0.41065 | 0.0 | 9.92 Other | | 0.03472 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2382 ave 2382 max 2382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38380 ave 38380 max 38380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38380 Ave neighs/atom = 9.595 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.935215500446, Press = 78.6986623613963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.07 | 25.07 | 25.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 138.07541 138.07541 -2.5936781 -2.5936781 272.13389 272.13389 18611294 18611294 7.999312 7.999312 29000 140.77571 140.77571 -2.1570656 -2.1570656 276.51314 276.51314 21883318 21883318 6.8979338 6.8979338 Loop time of 2.20298 on 1 procs for 1000 steps with 4000 atoms Performance: 39.220 ns/day, 0.612 hours/ns, 453.930 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7419 | 1.7419 | 1.7419 | 0.0 | 79.07 Neigh | 0.1447 | 0.1447 | 0.1447 | 0.0 | 6.57 Comm | 0.030131 | 0.030131 | 0.030131 | 0.0 | 1.37 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.26487 | 0.26487 | 0.26487 | 0.0 | 12.02 Other | | 0.02136 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2232 ave 2232 max 2232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32758 ave 32758 max 32758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32758 Ave neighs/atom = 8.1895 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.944641660637, Press = 75.7403908101522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 140.77571 140.77571 -2.1570656 -2.1570656 276.51314 276.51314 21883318 21883318 6.8979338 6.8979338 30000 137.7114 137.7114 -1.7960245 -1.7960245 269.88656 269.88656 25711142 25711142 5.7414376 5.7414376 Loop time of 2.04254 on 1 procs for 1000 steps with 4000 atoms Performance: 42.300 ns/day, 0.567 hours/ns, 489.586 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5709 | 1.5709 | 1.5709 | 0.0 | 76.91 Neigh | 0.12844 | 0.12844 | 0.12844 | 0.0 | 6.29 Comm | 0.035187 | 0.035187 | 0.035187 | 0.0 | 1.72 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28766 | 0.28766 | 0.28766 | 0.0 | 14.08 Other | | 0.0203 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2095 ave 2095 max 2095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28038 ave 28038 max 28038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28038 Ave neighs/atom = 7.0095 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.923738263586, Press = 72.9728239041295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.1 | 25.1 | 25.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 137.7114 137.7114 -1.7960245 -1.7960245 269.88656 269.88656 25711142 25711142 5.7414376 5.7414376 31000 136.12163 136.12163 -1.5715259 -1.5715259 266.37675 266.37675 30216999 30216999 4.8265817 4.8265817 Loop time of 1.87581 on 1 procs for 1000 steps with 4000 atoms Performance: 46.060 ns/day, 0.521 hours/ns, 533.103 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 76.61 Neigh | 0.13408 | 0.13408 | 0.13408 | 0.0 | 7.15 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 1.41 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.25853 | 0.25853 | 0.25853 | 0.0 | 13.78 Other | | 0.01959 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1964 ave 1964 max 1964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23572 ave 23572 max 23572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23572 Ave neighs/atom = 5.893 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.894741806114, Press = 70.3830160275444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.12 | 25.12 | 25.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 136.12163 136.12163 -1.5715259 -1.5715259 266.37675 266.37675 30216999 30216999 4.8265817 4.8265817 32000 140.1163 140.1163 -1.4450169 -1.4450169 273.85997 273.85997 35491074 35491074 4.2044979 4.2044979 Loop time of 1.76885 on 1 procs for 1000 steps with 4000 atoms Performance: 48.845 ns/day, 0.491 hours/ns, 565.338 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3103 | 1.3103 | 1.3103 | 0.0 | 74.08 Neigh | 0.13147 | 0.13147 | 0.13147 | 0.0 | 7.43 Comm | 0.025362 | 0.025362 | 0.025362 | 0.0 | 1.43 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.28214 | 0.28214 | 0.28214 | 0.0 | 15.95 Other | | 0.01952 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1862 ave 1862 max 1862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19986 ave 19986 max 19986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19986 Ave neighs/atom = 4.9965 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.888365850396, Press = 67.954683302576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.15 | 25.15 | 25.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.1163 140.1163 -1.4450169 -1.4450169 273.85997 273.85997 35491074 35491074 4.2044979 4.2044979 33000 139.99138 139.99138 -1.0535284 -1.0535284 272.86095 272.86095 41667996 41667996 3.6114291 3.6114291 Loop time of 1.49287 on 1 procs for 1000 steps with 4000 atoms Performance: 57.875 ns/day, 0.415 hours/ns, 669.850 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.075 | 1.075 | 1.075 | 0.0 | 72.01 Neigh | 0.11851 | 0.11851 | 0.11851 | 0.0 | 7.94 Comm | 0.025594 | 0.025594 | 0.025594 | 0.0 | 1.71 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.25404 | 0.25404 | 0.25404 | 0.0 | 17.02 Other | | 0.01964 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17190 ave 17190 max 17190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17190 Ave neighs/atom = 4.2975 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.852871156666, Press = 65.6747542795999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.16 | 25.16 | 25.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 139.99138 139.99138 -1.0535284 -1.0535284 272.86095 272.86095 41667996 41667996 3.6114291 3.6114291 34000 142.49408 142.49408 -0.8175713 -0.8175713 277.2461 277.2461 48910001 48910001 3.1147617 3.1147617 Loop time of 1.39594 on 1 procs for 1000 steps with 4000 atoms Performance: 61.894 ns/day, 0.388 hours/ns, 716.361 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9894 | 0.9894 | 0.9894 | 0.0 | 70.88 Neigh | 0.11144 | 0.11144 | 0.11144 | 0.0 | 7.98 Comm | 0.024947 | 0.024947 | 0.024947 | 0.0 | 1.79 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25064 | 0.25064 | 0.25064 | 0.0 | 17.96 Other | | 0.01948 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1685 ave 1685 max 1685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 3.6445 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.857304417758, Press = 63.5320089567686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.2 | 25.2 | 25.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 142.49408 142.49408 -0.8175713 -0.8175713 277.2461 277.2461 48910001 48910001 3.1147617 3.1147617 35000 141.02875 141.02875 -0.87577376 -0.87577376 274.52393 274.52393 57417277 57417277 2.6257174 2.6257174 Loop time of 1.30661 on 1 procs for 1000 steps with 4000 atoms Performance: 66.125 ns/day, 0.363 hours/ns, 765.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89948 | 0.89948 | 0.89948 | 0.0 | 68.84 Neigh | 0.11274 | 0.11274 | 0.11274 | 0.0 | 8.63 Comm | 0.024338 | 0.024338 | 0.024338 | 0.0 | 1.86 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25112 | 0.25112 | 0.25112 | 0.0 | 19.22 Other | | 0.01889 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1609 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12484 ave 12484 max 12484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12484 Ave neighs/atom = 3.121 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.872390579684, Press = 61.5155940273651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.23 | 25.23 | 25.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 141.02875 141.02875 -0.87577376 -0.87577376 274.52393 274.52393 57417277 57417277 2.6257174 2.6257174 36000 138.50946 138.50946 -0.7504442 -0.7504442 269.40772 269.40772 67374341 67374341 2.2017933 2.2017933 Loop time of 1.23063 on 1 procs for 1000 steps with 4000 atoms Performance: 70.208 ns/day, 0.342 hours/ns, 812.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82336 | 0.82336 | 0.82336 | 0.0 | 66.91 Neigh | 0.11436 | 0.11436 | 0.11436 | 0.0 | 9.29 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 1.92 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.24851 | 0.24851 | 0.24851 | 0.0 | 20.19 Other | | 0.02071 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1529 ave 1529 max 1529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10576 ave 10576 max 10576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10576 Ave neighs/atom = 2.644 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.864317422146, Press = 59.615330584662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.27 | 25.27 | 25.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 138.50946 138.50946 -0.7504442 -0.7504442 269.40772 269.40772 67374341 67374341 2.2017933 2.2017933 37000 141.27995 141.27995 -0.52632801 -0.52632801 274.33385 274.33385 79030707 79030707 1.9061076 1.9061076 Loop time of 1.19053 on 1 procs for 1000 steps with 4000 atoms Performance: 72.573 ns/day, 0.331 hours/ns, 839.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79134 | 0.79134 | 0.79134 | 0.0 | 66.47 Neigh | 0.10543 | 0.10543 | 0.10543 | 0.0 | 8.86 Comm | 0.022789 | 0.022789 | 0.022789 | 0.0 | 1.91 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.25208 | 0.25208 | 0.25208 | 0.0 | 21.17 Other | | 0.01884 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1443 ave 1443 max 1443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9002 ave 9002 max 9002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9002 Ave neighs/atom = 2.2505 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.873927314382, Press = 57.8224418940864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.32 | 25.32 | 25.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 141.27995 141.27995 -0.52632801 -0.52632801 274.33385 274.33385 79030707 79030707 1.9061076 1.9061076 38000 139.82917 139.82917 -0.55821671 -0.55821671 271.58892 271.58892 92658835 92658835 1.6130832 1.6130832 Loop time of 1.11333 on 1 procs for 1000 steps with 4000 atoms Performance: 77.605 ns/day, 0.309 hours/ns, 898.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71891 | 0.71891 | 0.71891 | 0.0 | 64.57 Neigh | 0.10506 | 0.10506 | 0.10506 | 0.0 | 9.44 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 1.96 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24959 | 0.24959 | 0.24959 | 0.0 | 22.42 Other | | 0.01796 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7606 ave 7606 max 7606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7606 Ave neighs/atom = 1.9015 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.865388388684, Press = 56.1285490372771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.37 | 25.37 | 25.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 139.82917 139.82917 -0.55821671 -0.55821671 271.58892 271.58892 92658835 92658835 1.6130832 1.6130832 39000 144.4822 144.4822 -0.43487245 -0.43487245 280.3519 280.3519 1.0862116e+08 1.0862116e+08 1.4251013 1.4251013 Loop time of 1.17401 on 1 procs for 1000 steps with 4000 atoms Performance: 73.594 ns/day, 0.326 hours/ns, 851.779 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72074 | 0.72074 | 0.72074 | 0.0 | 61.39 Neigh | 0.15002 | 0.15002 | 0.15002 | 0.0 | 12.78 Comm | 0.020981 | 0.020981 | 0.020981 | 0.0 | 1.79 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.26408 | 0.26408 | 0.26408 | 0.0 | 22.49 Other | | 0.01812 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1263 ave 1263 max 1263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6586 ave 6586 max 6586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6586 Ave neighs/atom = 1.6465 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.85814441551, Press = 54.5265424867887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.42 | 25.42 | 25.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 144.4822 144.4822 -0.43487245 -0.43487245 280.3519 280.3519 1.0862116e+08 1.0862116e+08 1.4251013 1.4251013 40000 141.67137 141.67137 -0.34149748 -0.34149748 274.73352 274.73352 1.2735219e+08 1.2735219e+08 1.1926465 1.1926465 Loop time of 1.13548 on 1 procs for 1000 steps with 4000 atoms Performance: 76.091 ns/day, 0.315 hours/ns, 880.681 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69554 | 0.69554 | 0.69554 | 0.0 | 61.26 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 10.68 Comm | 0.033094 | 0.033094 | 0.033094 | 0.0 | 2.91 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26865 | 0.26865 | 0.26865 | 0.0 | 23.66 Other | | 0.01684 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1193 ave 1193 max 1193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5688 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5688 Ave neighs/atom = 1.422 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.890373548573, Press = 53.0096544635982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.48 | 25.48 | 25.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 141.67137 141.67137 -0.34149748 -0.34149748 274.73352 274.73352 1.2735219e+08 1.2735219e+08 1.1926465 1.1926465 41000 139.58327 139.58327 -0.34020464 -0.34020464 270.69145 270.69145 1.4916859e+08 1.4916859e+08 0.99704563 0.99704563 Loop time of 1.01689 on 1 procs for 1000 steps with 4000 atoms Performance: 84.965 ns/day, 0.282 hours/ns, 983.392 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59537 | 0.59537 | 0.59537 | 0.0 | 58.55 Neigh | 0.11374 | 0.11374 | 0.11374 | 0.0 | 11.19 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 1.90 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25836 | 0.25836 | 0.25836 | 0.0 | 25.41 Other | | 0.03005 | | | 2.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1135 ave 1135 max 1135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4764 Ave neighs/atom = 1.191 Neighbor list builds = 49 Dangerous builds = 0 if "${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 149168586.766001 A^3 has become larger than 144221835.764993 A^3. Aborting calculation. Total wall time: 0:22:02