# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.24417295455933*${_u_distance} variable latticeconst_converted equal 5.24417295455933*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24417295455933 Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000509977 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 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 256.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.202 hours/ns, 3.901 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.69 | 251.69 | 251.69 | 0.0 | 98.19 Neigh | 3.9788 | 3.9788 | 3.9788 | 0.0 | 1.55 Comm | 0.27189 | 0.27189 | 0.27189 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3253 | 0.3253 | 0.3253 | 0.0 | 0.13 Other | | 0.06596 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -74.513818 -74.513818 -204.86616 -204.86616 252.17545 252.17545 198293.86 198293.86 1641.9425 1641.9425 2000 -14.979087 -14.979087 -154.32416 -154.32416 269.5725 269.5725 260983.66 260983.66 799.12099 799.12099 Loop time of 181.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.415 hours/ns, 5.510 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.51 | 177.51 | 177.51 | 0.0 | 97.81 Neigh | 3.4202 | 3.4202 | 3.4202 | 0.0 | 1.88 Comm | 0.20234 | 0.20234 | 0.20234 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3059 | 0.3059 | 0.3059 | 0.0 | 0.17 Other | | 0.05402 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15327 ave 15327 max 15327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.71687e+06 ave 2.71687e+06 max 2.71687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2716874 Ave neighs/atom = 679.218 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14.979087 -14.979087 -154.32416 -154.32416 269.5725 269.5725 260983.66 260983.66 799.12099 799.12099 3000 13.905554 13.905554 -126.83494 -126.83494 272.27203 272.27203 318832.05 318832.05 496.39747 496.39747 Loop time of 135.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.651 hours/ns, 7.378 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.68 | 132.68 | 132.68 | 0.0 | 97.89 Neigh | 2.1817 | 2.1817 | 2.1817 | 0.0 | 1.61 Comm | 0.23134 | 0.23134 | 0.23134 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.40483 | 0.40483 | 0.40483 | 0.0 | 0.30 Other | | 0.04299 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13933 ave 13933 max 13933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.21659e+06 ave 2.21659e+06 max 2.21659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2216588 Ave neighs/atom = 554.147 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 13.905554 13.905554 -126.83494 -126.83494 272.27203 272.27203 318832.05 318832.05 496.39747 496.39747 4000 31.520384 31.520384 -108.28684 -108.28684 270.46655 270.46655 379911.33 379911.33 317.98742 317.98742 Loop time of 106.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.447 hours/ns, 9.433 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.73 | 103.73 | 103.73 | 0.0 | 97.85 Neigh | 1.6151 | 1.6151 | 1.6151 | 0.0 | 1.52 Comm | 0.163 | 0.163 | 0.163 | 0.0 | 0.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.46049 | 0.46049 | 0.46049 | 0.0 | 0.43 Other | | 0.0425 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12785 ave 12785 max 12785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.87133e+06 ave 1.87133e+06 max 1.87133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1871334 Ave neighs/atom = 467.834 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 31.520384 31.520384 -108.28684 -108.28684 270.46655 270.46655 379911.33 379911.33 317.98742 317.98742 5000 49.34603 49.34603 -90.785374 -90.785374 271.0937 271.0937 448322.38 448322.38 286.67914 286.67914 Loop time of 83.5234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.201 hours/ns, 11.973 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.275 | 81.275 | 81.275 | 0.0 | 97.31 Neigh | 1.6316 | 1.6316 | 1.6316 | 0.0 | 1.95 Comm | 0.21802 | 0.21802 | 0.21802 | 0.0 | 0.26 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.37585 | 0.37585 | 0.37585 | 0.0 | 0.45 Other | | 0.02292 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11739 ave 11739 max 11739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.57339e+06 ave 1.57339e+06 max 1.57339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1573394 Ave neighs/atom = 393.349 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.712455732315, Press = 291.880719379967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 49.34603 49.34603 -90.785374 -90.785374 271.0937 271.0937 448322.38 448322.38 286.67914 286.67914 6000 63.927818 63.927818 -77.452508 -77.452508 273.50983 273.50983 527822.36 527822.36 238.47645 238.47645 Loop time of 73.6193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.450 hours/ns, 13.583 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.518 | 71.518 | 71.518 | 0.0 | 97.15 Neigh | 1.466 | 1.466 | 1.466 | 0.0 | 1.99 Comm | 0.21774 | 0.21774 | 0.21774 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39676 | 0.39676 | 0.39676 | 0.0 | 0.54 Other | | 0.02098 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10940 ave 10940 max 10940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.34642e+06 ave 1.34642e+06 max 1.34642e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1346420 Ave neighs/atom = 336.605 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.924486917527, Press = 268.7323437175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 63.927818 63.927818 -77.452508 -77.452508 273.50983 273.50983 527822.36 527822.36 238.47645 238.47645 7000 76.06304 76.06304 -65.817074 -65.817074 274.4767 274.4767 619050.39 619050.39 205.96658 205.96658 Loop time of 58.9589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.377 hours/ns, 16.961 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.288 | 57.288 | 57.288 | 0.0 | 97.17 Neigh | 1.0525 | 1.0525 | 1.0525 | 0.0 | 1.79 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40697 | 0.40697 | 0.40697 | 0.0 | 0.69 Other | | 0.1011 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10151 ave 10151 max 10151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.13877e+06 ave 1.13877e+06 max 1.13877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1138766 Ave neighs/atom = 284.692 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.116249713589, Press = 246.006385155909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 76.06304 76.06304 -65.817074 -65.817074 274.4767 274.4767 619050.39 619050.39 205.96658 205.96658 8000 84.723529 84.723529 -56.223181 -56.223181 272.67097 272.67097 727145.12 727145.12 184.93426 184.93426 Loop time of 51.3248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.257 hours/ns, 19.484 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.617 | 49.617 | 49.617 | 0.0 | 96.67 Neigh | 1.0914 | 1.0914 | 1.0914 | 0.0 | 2.13 Comm | 0.17687 | 0.17687 | 0.17687 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37922 | 0.37922 | 0.37922 | 0.0 | 0.74 Other | | 0.06063 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9511 ave 9511 max 9511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976050 ave 976050 max 976050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976050 Ave neighs/atom = 244.012 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.085356700654, Press = 228.814036283517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 84.723529 84.723529 -56.223181 -56.223181 272.67097 272.67097 727145.12 727145.12 184.93426 184.93426 9000 93.251152 93.251152 -48.979567 -48.979567 275.15497 275.15497 851572.89 851572.89 156.14489 156.14489 Loop time of 43.9482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.754 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.758 | 42.758 | 42.758 | 0.0 | 97.29 Neigh | 0.70284 | 0.70284 | 0.70284 | 0.0 | 1.60 Comm | 0.059604 | 0.059604 | 0.059604 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38766 | 0.38766 | 0.38766 | 0.0 | 0.88 Other | | 0.03998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8909 ave 8909 max 8909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 835184 ave 835184 max 835184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 835184 Ave neighs/atom = 208.796 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.106643111293, Press = 212.166470462857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 93.251152 93.251152 -48.979567 -48.979567 275.15497 275.15497 851572.89 851572.89 156.14489 156.14489 10000 99.748753 99.748753 -41.905296 -41.905296 274.03936 274.03936 997149.45 997149.45 130.01438 130.01438 Loop time of 39.9812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.106 hours/ns, 25.012 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.666 | 38.666 | 38.666 | 0.0 | 96.71 Neigh | 0.78483 | 0.78483 | 0.78483 | 0.0 | 1.96 Comm | 0.096873 | 0.096873 | 0.096873 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3939 | 0.3939 | 0.3939 | 0.0 | 0.99 Other | | 0.03957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244 ave 8244 max 8244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710420 ave 710420 max 710420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710420 Ave neighs/atom = 177.605 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.132272254241, Press = 197.60695736422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 99.748753 99.748753 -41.905296 -41.905296 274.03936 274.03936 997149.45 997149.45 130.01438 130.01438 11000 106.85436 106.85436 -35.626738 -35.626738 275.63935 275.63935 1170543.2 1170543.2 116.6742 116.6742 Loop time of 32.8184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.116 hours/ns, 30.471 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.664 | 31.664 | 31.664 | 0.0 | 96.48 Neigh | 0.67695 | 0.67695 | 0.67695 | 0.0 | 2.06 Comm | 0.074306 | 0.074306 | 0.074306 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36413 | 0.36413 | 0.36413 | 0.0 | 1.11 Other | | 0.0391 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7707 ave 7707 max 7707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608066 ave 608066 max 608066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608066 Ave neighs/atom = 152.017 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.296265469031, Press = 185.155597408556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 106.85436 106.85436 -35.626738 -35.626738 275.63935 275.63935 1170543.2 1170543.2 116.6742 116.6742 12000 110.20341 110.20341 -31.00172 -31.00172 273.17089 273.17089 1374664.1 1374664.1 97.631158 97.631158 Loop time of 27.6886 on 1 procs for 1000 steps with 4000 atoms Performance: 3.120 ns/day, 7.691 hours/ns, 36.116 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.386 | 26.386 | 26.386 | 0.0 | 95.30 Neigh | 0.75941 | 0.75941 | 0.75941 | 0.0 | 2.74 Comm | 0.088866 | 0.088866 | 0.088866 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36511 | 0.36511 | 0.36511 | 0.0 | 1.32 Other | | 0.0889 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517136 ave 517136 max 517136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517136 Ave neighs/atom = 129.284 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.231718822058, Press = 173.881747020858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 110.20341 110.20341 -31.00172 -31.00172 273.17089 273.17089 1374664.1 1374664.1 97.631158 97.631158 13000 112.81902 112.81902 -26.257666 -26.257666 269.05327 269.05327 1613921.3 1613921.3 84.465098 84.465098 Loop time of 24.1106 on 1 procs for 1000 steps with 4000 atoms Performance: 3.583 ns/day, 6.697 hours/ns, 41.475 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.886 | 22.886 | 22.886 | 0.0 | 94.92 Neigh | 0.69677 | 0.69677 | 0.69677 | 0.0 | 2.89 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38219 | 0.38219 | 0.38219 | 0.0 | 1.59 Other | | 0.03833 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6723 ave 6723 max 6723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440518 ave 440518 max 440518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440518 Ave neighs/atom = 110.129 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.217032626623, Press = 163.500613522033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 112.81902 112.81902 -26.257666 -26.257666 269.05327 269.05327 1613921.3 1613921.3 84.465098 84.465098 14000 118.20577 118.20577 -22.501693 -22.501693 272.20814 272.20814 1897263.7 1897263.7 71.84724 71.84724 Loop time of 21.3602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.816 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.281 | 20.281 | 20.281 | 0.0 | 94.95 Neigh | 0.53522 | 0.53522 | 0.53522 | 0.0 | 2.51 Comm | 0.06655 | 0.06655 | 0.06655 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45923 | 0.45923 | 0.45923 | 0.0 | 2.15 Other | | 0.01832 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6229 ave 6229 max 6229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376356 ave 376356 max 376356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376356 Ave neighs/atom = 94.089 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.058898489981, Press = 154.113899086483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 118.20577 118.20577 -22.501693 -22.501693 272.20814 272.20814 1897263.7 1897263.7 71.84724 71.84724 15000 124.08588 124.08588 -19.704984 -19.704984 278.17317 278.17317 2232100.4 2232100.4 64.941977 64.941977 Loop time of 18.433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.120 hours/ns, 54.250 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.419 | 17.419 | 17.419 | 0.0 | 94.50 Neigh | 0.57356 | 0.57356 | 0.57356 | 0.0 | 3.11 Comm | 0.077489 | 0.077489 | 0.077489 | 0.0 | 0.42 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.30456 | 0.30456 | 0.30456 | 0.0 | 1.65 Other | | 0.05803 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321330 ave 321330 max 321330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321330 Ave neighs/atom = 80.3325 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.08494149634, Press = 145.533450444266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 124.08588 124.08588 -19.704984 -19.704984 278.17317 278.17317 2232100.4 2232100.4 64.941977 64.941977 16000 118.84217 118.84217 -17.467935 -17.467935 263.70114 263.70114 2629277 2629277 49.795118 49.795118 Loop time of 14.2985 on 1 procs for 1000 steps with 4000 atoms Performance: 6.043 ns/day, 3.972 hours/ns, 69.938 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.308 | 13.308 | 13.308 | 0.0 | 93.07 Neigh | 0.44015 | 0.44015 | 0.44015 | 0.0 | 3.08 Comm | 0.059335 | 0.059335 | 0.059335 | 0.0 | 0.41 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43936 | 0.43936 | 0.43936 | 0.0 | 3.07 Other | | 0.05177 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270314 ave 270314 max 270314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270314 Ave neighs/atom = 67.5785 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.010340630726, Press = 137.671063068268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 118.84217 118.84217 -17.467935 -17.467935 263.70114 263.70114 2629277 2629277 49.795118 49.795118 17000 126.60474 126.60474 -14.057109 -14.057109 272.11989 272.11989 3092442.1 3092442.1 46.699377 46.699377 Loop time of 11.852 on 1 procs for 1000 steps with 4000 atoms Performance: 7.290 ns/day, 3.292 hours/ns, 84.374 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 92.82 Neigh | 0.40891 | 0.40891 | 0.40891 | 0.0 | 3.45 Comm | 0.076722 | 0.076722 | 0.076722 | 0.0 | 0.65 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.30768 | 0.30768 | 0.30768 | 0.0 | 2.60 Other | | 0.05734 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4964 ave 4964 max 4964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229900 ave 229900 max 229900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229900 Ave neighs/atom = 57.475 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.924418732348, Press = 130.370797510005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 126.60474 126.60474 -14.057109 -14.057109 272.11989 272.11989 3092442.1 3092442.1 46.699377 46.699377 18000 126.51426 126.51426 -12.358234 -12.358234 268.65825 268.65825 3646389.9 3646389.9 38.728352 38.728352 Loop time of 10.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 8.295 ns/day, 2.893 hours/ns, 96.008 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.604 | 9.604 | 9.604 | 0.0 | 92.21 Neigh | 0.33307 | 0.33307 | 0.33307 | 0.0 | 3.20 Comm | 0.065272 | 0.065272 | 0.065272 | 0.0 | 0.63 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37634 | 0.37634 | 0.37634 | 0.0 | 3.61 Other | | 0.03705 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4648 ave 4648 max 4648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194932 ave 194932 max 194932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194932 Ave neighs/atom = 48.733 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.983158775485, Press = 123.704213426721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 126.51426 126.51426 -12.358234 -12.358234 268.65825 268.65825 3646389.9 3646389.9 38.728352 38.728352 19000 131.99613 131.99613 -9.6174929 -9.6174929 273.96116 273.96116 4293395.4 4293395.4 34.800113 34.800113 Loop time of 9.63211 on 1 procs for 1000 steps with 4000 atoms Performance: 8.970 ns/day, 2.676 hours/ns, 103.819 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7433 | 8.7433 | 8.7433 | 0.0 | 90.77 Neigh | 0.39245 | 0.39245 | 0.39245 | 0.0 | 4.07 Comm | 0.072618 | 0.072618 | 0.072618 | 0.0 | 0.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38653 | 0.38653 | 0.38653 | 0.0 | 4.01 Other | | 0.03717 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4313 ave 4313 max 4313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165748 ave 165748 max 165748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165748 Ave neighs/atom = 41.437 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.952585911951, Press = 117.516181520669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.99613 131.99613 -9.6174929 -9.6174929 273.96116 273.96116 4293395.4 4293395.4 34.800113 34.800113 20000 132.80686 132.80686 -8.7462746 -8.7462746 273.84414 273.84414 5057995.4 5057995.4 29.866173 29.866173 Loop time of 7.56532 on 1 procs for 1000 steps with 4000 atoms Performance: 11.421 ns/day, 2.101 hours/ns, 132.182 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7345 | 6.7345 | 6.7345 | 0.0 | 89.02 Neigh | 0.36702 | 0.36702 | 0.36702 | 0.0 | 4.85 Comm | 0.07052 | 0.07052 | 0.07052 | 0.0 | 0.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31702 | 0.31702 | 0.31702 | 0.0 | 4.19 Other | | 0.07623 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3989 ave 3989 max 3989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140986 ave 140986 max 140986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140986 Ave neighs/atom = 35.2465 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.916515865437, Press = 111.799239909487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 132.80686 132.80686 -8.7462746 -8.7462746 273.84414 273.84414 5057995.4 5057995.4 29.866173 29.866173 21000 132.98507 132.98507 -8.0839443 -8.0839443 272.90757 272.90757 5956447.3 5956447.3 24.330283 24.330283 Loop time of 6.59409 on 1 procs for 1000 steps with 4000 atoms Performance: 13.103 ns/day, 1.832 hours/ns, 151.651 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9353 | 5.9353 | 5.9353 | 0.0 | 90.01 Neigh | 0.29882 | 0.29882 | 0.29882 | 0.0 | 4.53 Comm | 0.088799 | 0.088799 | 0.088799 | 0.0 | 1.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25509 | 0.25509 | 0.25509 | 0.0 | 3.87 Other | | 0.01607 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3718 ave 3718 max 3718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119368 ave 119368 max 119368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119368 Ave neighs/atom = 29.842 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.978899527379, Press = 106.503238525026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 132.98507 132.98507 -8.0839443 -8.0839443 272.90757 272.90757 5956447.3 5956447.3 24.330283 24.330283 22000 135.77377 135.77377 -6.7760794 -6.7760794 275.77234 275.77234 7008827.2 7008827.2 21.208634 21.208634 Loop time of 5.77143 on 1 procs for 1000 steps with 4000 atoms Performance: 14.970 ns/day, 1.603 hours/ns, 173.267 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0233 | 5.0233 | 5.0233 | 0.0 | 87.04 Neigh | 0.36916 | 0.36916 | 0.36916 | 0.0 | 6.40 Comm | 0.047196 | 0.047196 | 0.047196 | 0.0 | 0.82 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.27596 | 0.27596 | 0.27596 | 0.0 | 4.78 Other | | 0.05579 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101672 ave 101672 max 101672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101672 Ave neighs/atom = 25.418 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.979901293069, Press = 101.591602180934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 135.77377 135.77377 -6.7760794 -6.7760794 275.77234 275.77234 7008827.2 7008827.2 21.208634 21.208634 23000 135.85845 135.85845 -6.01351 -6.01351 274.46092 274.46092 8252237.5 8252237.5 17.854407 17.854407 Loop time of 4.95988 on 1 procs for 1000 steps with 4000 atoms Performance: 17.420 ns/day, 1.378 hours/ns, 201.618 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2824 | 4.2824 | 4.2824 | 0.0 | 86.34 Neigh | 0.32329 | 0.32329 | 0.32329 | 0.0 | 6.52 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 0.52 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29339 | 0.29339 | 0.29339 | 0.0 | 5.92 Other | | 0.03526 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85614 ave 85614 max 85614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85614 Ave neighs/atom = 21.4035 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.942413308207, Press = 97.0470229037735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 135.85845 135.85845 -6.01351 -6.01351 274.46092 274.46092 8252237.5 8252237.5 17.854407 17.854407 24000 137.08979 137.08979 -4.6158553 -4.6158553 274.13918 274.13918 9716675.6 9716675.6 15.217667 15.217667 Loop time of 4.41038 on 1 procs for 1000 steps with 4000 atoms Performance: 19.590 ns/day, 1.225 hours/ns, 226.738 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.742 | 3.742 | 3.742 | 0.0 | 84.85 Neigh | 0.33497 | 0.33497 | 0.33497 | 0.0 | 7.60 Comm | 0.044467 | 0.044467 | 0.044467 | 0.0 | 1.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2739 | 0.2739 | 0.2739 | 0.0 | 6.21 Other | | 0.01499 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73100 ave 73100 max 73100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73100 Ave neighs/atom = 18.275 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.954401985195, Press = 92.8310953532286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 137.08979 137.08979 -4.6158553 -4.6158553 274.13918 274.13918 9716675.6 9716675.6 15.217667 15.217667 25000 137.68798 137.68798 -3.8306408 -3.8306408 273.77736 273.77736 11436388 11436388 12.961505 12.961505 Loop time of 3.9402 on 1 procs for 1000 steps with 4000 atoms Performance: 21.928 ns/day, 1.095 hours/ns, 253.794 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2206 | 3.2206 | 3.2206 | 0.0 | 81.74 Neigh | 0.36472 | 0.36472 | 0.36472 | 0.0 | 9.26 Comm | 0.023087 | 0.023087 | 0.023087 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.317 | 0.317 | 0.317 | 0.0 | 8.05 Other | | 0.01475 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2868 ave 2868 max 2868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62212 ave 62212 max 62212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62212 Ave neighs/atom = 15.553 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.961991541546, Press = 88.9114497921427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 137.68798 137.68798 -3.8306408 -3.8306408 273.77736 273.77736 11436388 11436388 12.961505 12.961505 26000 138.86959 138.86959 -3.3738963 -3.3738963 275.17966 275.17966 13454957 13454957 11.106172 11.106172 Loop time of 3.62119 on 1 procs for 1000 steps with 4000 atoms Performance: 23.860 ns/day, 1.006 hours/ns, 276.152 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9542 | 2.9542 | 2.9542 | 0.0 | 81.58 Neigh | 0.25966 | 0.25966 | 0.25966 | 0.0 | 7.17 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3704 | 0.3704 | 0.3704 | 0.0 | 10.23 Other | | 0.01454 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53146 ave 53146 max 53146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53146 Ave neighs/atom = 13.2865 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.975471519677, Press = 85.2642741042537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.04 | 25.04 | 25.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 138.86959 138.86959 -3.3738963 -3.3738963 275.17966 275.17966 13454957 13454957 11.106172 11.106172 27000 137.97102 137.97102 -3.0164084 -3.0164084 272.74974 272.74974 15828248 15828248 9.3465111 9.3465111 Loop time of 2.69428 on 1 procs for 1000 steps with 4000 atoms Performance: 32.068 ns/day, 0.748 hours/ns, 371.157 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1054 | 2.1054 | 2.1054 | 0.0 | 78.14 Neigh | 0.18192 | 0.18192 | 0.18192 | 0.0 | 6.75 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3708 | 0.3708 | 0.3708 | 0.0 | 13.76 Other | | 0.01484 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44804 ave 44804 max 44804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44804 Ave neighs/atom = 11.201 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.977670891374, Press = 81.8673694553197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 137.97102 137.97102 -3.0164084 -3.0164084 272.74974 272.74974 15828248 15828248 9.3465111 9.3465111 28000 138.07541 138.07541 -2.5936781 -2.5936781 272.13389 272.13389 18611294 18611294 7.999312 7.999312 Loop time of 2.32195 on 1 procs for 1000 steps with 4000 atoms Performance: 37.210 ns/day, 0.645 hours/ns, 430.673 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9051 | 1.9051 | 1.9051 | 0.0 | 82.05 Neigh | 0.17494 | 0.17494 | 0.17494 | 0.0 | 7.53 Comm | 0.040153 | 0.040153 | 0.040153 | 0.0 | 1.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1876 | 0.1876 | 0.1876 | 0.0 | 8.08 Other | | 0.01413 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2382 ave 2382 max 2382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38380 ave 38380 max 38380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38380 Ave neighs/atom = 9.595 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.935215500446, Press = 78.6986623613963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.07 | 25.07 | 25.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 138.07541 138.07541 -2.5936781 -2.5936781 272.13389 272.13389 18611294 18611294 7.999312 7.999312 29000 140.77571 140.77571 -2.1570656 -2.1570656 276.51314 276.51314 21883318 21883318 6.8979338 6.8979338 Loop time of 2.54363 on 1 procs for 1000 steps with 4000 atoms Performance: 33.967 ns/day, 0.707 hours/ns, 393.138 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0752 | 2.0752 | 2.0752 | 0.0 | 81.59 Neigh | 0.16438 | 0.16438 | 0.16438 | 0.0 | 6.46 Comm | 0.078939 | 0.078939 | 0.078939 | 0.0 | 3.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21133 | 0.21133 | 0.21133 | 0.0 | 8.31 Other | | 0.01372 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2232 ave 2232 max 2232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32758 ave 32758 max 32758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32758 Ave neighs/atom = 8.1895 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.944641660637, Press = 75.7403908101522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 140.77571 140.77571 -2.1570656 -2.1570656 276.51314 276.51314 21883318 21883318 6.8979338 6.8979338 30000 137.7114 137.7114 -1.7960245 -1.7960245 269.88656 269.88656 25711142 25711142 5.7414376 5.7414376 Loop time of 2.30708 on 1 procs for 1000 steps with 4000 atoms Performance: 37.450 ns/day, 0.641 hours/ns, 433.448 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8635 | 1.8635 | 1.8635 | 0.0 | 80.77 Neigh | 0.11706 | 0.11706 | 0.11706 | 0.0 | 5.07 Comm | 0.057735 | 0.057735 | 0.057735 | 0.0 | 2.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23538 | 0.23538 | 0.23538 | 0.0 | 10.20 Other | | 0.03337 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2095 ave 2095 max 2095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28038 ave 28038 max 28038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28038 Ave neighs/atom = 7.0095 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.923738263586, Press = 72.9728239041295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.09 | 25.09 | 25.09 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 137.7114 137.7114 -1.7960245 -1.7960245 269.88656 269.88656 25711142 25711142 5.7414376 5.7414376 31000 136.12163 136.12163 -1.5715259 -1.5715259 266.37675 266.37675 30216999 30216999 4.8265817 4.8265817 Loop time of 1.8365 on 1 procs for 1000 steps with 4000 atoms Performance: 47.046 ns/day, 0.510 hours/ns, 544.515 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 74.83 Neigh | 0.15746 | 0.15746 | 0.15746 | 0.0 | 8.57 Comm | 0.057905 | 0.057905 | 0.057905 | 0.0 | 3.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2332 | 0.2332 | 0.2332 | 0.0 | 12.70 Other | | 0.0137 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1964 ave 1964 max 1964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23572 ave 23572 max 23572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23572 Ave neighs/atom = 5.893 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.894741806114, Press = 70.3830160275444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.12 | 25.12 | 25.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 136.12163 136.12163 -1.5715259 -1.5715259 266.37675 266.37675 30216999 30216999 4.8265817 4.8265817 32000 140.1163 140.1163 -1.4450169 -1.4450169 273.85997 273.85997 35491074 35491074 4.2044979 4.2044979 Loop time of 1.54684 on 1 procs for 1000 steps with 4000 atoms Performance: 55.856 ns/day, 0.430 hours/ns, 646.481 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0934 | 1.0934 | 1.0934 | 0.0 | 70.68 Neigh | 0.13442 | 0.13442 | 0.13442 | 0.0 | 8.69 Comm | 0.056523 | 0.056523 | 0.056523 | 0.0 | 3.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22951 | 0.22951 | 0.22951 | 0.0 | 14.84 Other | | 0.03298 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1862 ave 1862 max 1862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19986 ave 19986 max 19986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19986 Ave neighs/atom = 4.9965 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.888365850396, Press = 67.954683302576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.15 | 25.15 | 25.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.1163 140.1163 -1.4450169 -1.4450169 273.85997 273.85997 35491074 35491074 4.2044979 4.2044979 33000 139.99138 139.99138 -1.0535284 -1.0535284 272.86095 272.86095 41667996 41667996 3.6114291 3.6114291 Loop time of 1.88389 on 1 procs for 1000 steps with 4000 atoms Performance: 45.863 ns/day, 0.523 hours/ns, 530.817 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3483 | 1.3483 | 1.3483 | 0.0 | 71.57 Neigh | 0.15206 | 0.15206 | 0.15206 | 0.0 | 8.07 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35375 | 0.35375 | 0.35375 | 0.0 | 18.78 Other | | 0.01302 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17190 ave 17190 max 17190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17190 Ave neighs/atom = 4.2975 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.852871156666, Press = 65.6747542795999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.16 | 25.16 | 25.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 139.99138 139.99138 -1.0535284 -1.0535284 272.86095 272.86095 41667996 41667996 3.6114291 3.6114291 34000 142.49408 142.49408 -0.8175713 -0.8175713 277.2461 277.2461 48910001 48910001 3.1147617 3.1147617 Loop time of 1.7253 on 1 procs for 1000 steps with 4000 atoms Performance: 50.078 ns/day, 0.479 hours/ns, 579.609 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2151 | 1.2151 | 1.2151 | 0.0 | 70.43 Neigh | 0.10887 | 0.10887 | 0.10887 | 0.0 | 6.31 Comm | 0.035985 | 0.035985 | 0.035985 | 0.0 | 2.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35248 | 0.35248 | 0.35248 | 0.0 | 20.43 Other | | 0.01282 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1685 ave 1685 max 1685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 3.6445 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.857304417758, Press = 63.5320089567686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.19 | 25.19 | 25.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 142.49408 142.49408 -0.8175713 -0.8175713 277.2461 277.2461 48910001 48910001 3.1147617 3.1147617 35000 141.02875 141.02875 -0.87577376 -0.87577376 274.52393 274.52393 57417277 57417277 2.6257174 2.6257174 Loop time of 1.60379 on 1 procs for 1000 steps with 4000 atoms Performance: 53.872 ns/day, 0.445 hours/ns, 623.522 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1195 | 1.1195 | 1.1195 | 0.0 | 69.80 Neigh | 0.18729 | 0.18729 | 0.18729 | 0.0 | 11.68 Comm | 0.035414 | 0.035414 | 0.035414 | 0.0 | 2.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22921 | 0.22921 | 0.22921 | 0.0 | 14.29 Other | | 0.03235 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1609 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12484 ave 12484 max 12484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12484 Ave neighs/atom = 3.121 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.872390579684, Press = 61.5155940273651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.23 | 25.23 | 25.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 141.02875 141.02875 -0.87577376 -0.87577376 274.52393 274.52393 57417277 57417277 2.6257174 2.6257174 36000 138.50946 138.50946 -0.7504442 -0.7504442 269.40772 269.40772 67374341 67374341 2.2017933 2.2017933 Loop time of 1.56799 on 1 procs for 1000 steps with 4000 atoms Performance: 55.102 ns/day, 0.436 hours/ns, 637.758 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1761 | 1.1761 | 1.1761 | 0.0 | 75.01 Neigh | 0.10846 | 0.10846 | 0.10846 | 0.0 | 6.92 Comm | 0.015659 | 0.015659 | 0.015659 | 0.0 | 1.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25504 | 0.25504 | 0.25504 | 0.0 | 16.27 Other | | 0.0127 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1529 ave 1529 max 1529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10576 ave 10576 max 10576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10576 Ave neighs/atom = 2.644 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.864317422146, Press = 59.615330584662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.27 | 25.27 | 25.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 138.50946 138.50946 -0.7504442 -0.7504442 269.40772 269.40772 67374341 67374341 2.2017933 2.2017933 37000 141.27995 141.27995 -0.52632801 -0.52632801 274.33385 274.33385 79030707 79030707 1.9061076 1.9061076 Loop time of 0.868974 on 1 procs for 1000 steps with 4000 atoms Performance: 99.428 ns/day, 0.241 hours/ns, 1150.782 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56367 | 0.56367 | 0.56367 | 0.0 | 64.87 Neigh | 0.064658 | 0.064658 | 0.064658 | 0.0 | 7.44 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 1.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21329 | 0.21329 | 0.21329 | 0.0 | 24.55 Other | | 0.01248 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1443 ave 1443 max 1443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9002 ave 9002 max 9002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9002 Ave neighs/atom = 2.2505 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.873927314382, Press = 57.8224418940864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.32 | 25.32 | 25.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 141.27995 141.27995 -0.52632801 -0.52632801 274.33385 274.33385 79030707 79030707 1.9061076 1.9061076 38000 139.82917 139.82917 -0.55821671 -0.55821671 271.58892 271.58892 92658835 92658835 1.6130832 1.6130832 Loop time of 1.38657 on 1 procs for 1000 steps with 4000 atoms Performance: 62.312 ns/day, 0.385 hours/ns, 721.204 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92131 | 0.92131 | 0.92131 | 0.0 | 66.45 Neigh | 0.16487 | 0.16487 | 0.16487 | 0.0 | 11.89 Comm | 0.03437 | 0.03437 | 0.03437 | 0.0 | 2.48 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.23376 | 0.23376 | 0.23376 | 0.0 | 16.86 Other | | 0.0322 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7606 ave 7606 max 7606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7606 Ave neighs/atom = 1.9015 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.865388388684, Press = 56.1285490372771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.36 | 25.36 | 25.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 139.82917 139.82917 -0.55821671 -0.55821671 271.58892 271.58892 92658835 92658835 1.6130832 1.6130832 39000 144.4822 144.4822 -0.43487245 -0.43487245 280.3519 280.3519 1.0862116e+08 1.0862116e+08 1.4251013 1.4251013 Loop time of 1.32554 on 1 procs for 1000 steps with 4000 atoms Performance: 65.181 ns/day, 0.368 hours/ns, 754.409 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85634 | 0.85634 | 0.85634 | 0.0 | 64.60 Neigh | 0.14978 | 0.14978 | 0.14978 | 0.0 | 11.30 Comm | 0.033696 | 0.033696 | 0.033696 | 0.0 | 2.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27371 | 0.27371 | 0.27371 | 0.0 | 20.65 Other | | 0.01198 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1263 ave 1263 max 1263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6586 ave 6586 max 6586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6586 Ave neighs/atom = 1.6465 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.85814441551, Press = 54.5265424867887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.42 | 25.42 | 25.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 144.4822 144.4822 -0.43487245 -0.43487245 280.3519 280.3519 1.0862116e+08 1.0862116e+08 1.4251013 1.4251013 40000 141.67137 141.67137 -0.34149748 -0.34149748 274.73352 274.73352 1.2735219e+08 1.2735219e+08 1.1926465 1.1926465 Loop time of 1.26971 on 1 procs for 1000 steps with 4000 atoms Performance: 68.047 ns/day, 0.353 hours/ns, 787.580 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75649 | 0.75649 | 0.75649 | 0.0 | 59.58 Neigh | 0.16651 | 0.16651 | 0.16651 | 0.0 | 13.11 Comm | 0.043258 | 0.043258 | 0.043258 | 0.0 | 3.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29178 | 0.29178 | 0.29178 | 0.0 | 22.98 Other | | 0.01164 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1193 ave 1193 max 1193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5688 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5688 Ave neighs/atom = 1.422 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.890373548573, Press = 53.0096544635982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.47 | 25.47 | 25.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 141.67137 141.67137 -0.34149748 -0.34149748 274.73352 274.73352 1.2735219e+08 1.2735219e+08 1.1926465 1.1926465 41000 139.58327 139.58327 -0.34020464 -0.34020464 270.69145 270.69145 1.4916859e+08 1.4916859e+08 0.99704563 0.99704563 Loop time of 1.2585 on 1 procs for 1000 steps with 4000 atoms Performance: 68.653 ns/day, 0.350 hours/ns, 794.595 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70594 | 0.70594 | 0.70594 | 0.0 | 56.09 Neigh | 0.15885 | 0.15885 | 0.15885 | 0.0 | 12.62 Comm | 0.013444 | 0.013444 | 0.013444 | 0.0 | 1.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34876 | 0.34876 | 0.34876 | 0.0 | 27.71 Other | | 0.03148 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1135 ave 1135 max 1135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4764 ave 4764 max 4764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4764 Ave neighs/atom = 1.191 Neighbor list builds = 49 Dangerous builds = 0 if "${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: 0:21:07