# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.556477725505829*${_u_distance} variable latticeconst_converted equal 3.556477725505829*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647772550583 Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 44984.2287627534 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2287627534/(1*1*${_u_distance}) variable V0_metal equal 44984.2287627534/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2287627534*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2287627534 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 44984.229 44984.229 6214.8525 6214.8525 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58858 250.58858 45267.945 45267.945 -1354.3585 -1354.3585 Loop time of 253.327 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.368 hours/ns, 3.947 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.54 | 252.54 | 252.54 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19324 | 0.19324 | 0.19324 | 0.0 | 0.08 Output | 6.26e-05 | 6.26e-05 | 6.26e-05 | 0.0 | 0.00 Modify | 0.53526 | 0.53526 | 0.53526 | 0.0 | 0.21 Other | | 0.05664 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58858 250.58858 45267.945 45267.945 -1354.3585 -1354.3585 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.73172 245.73172 45245.981 45245.981 -808.93378 -808.93378 Loop time of 267.802 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.389 hours/ns, 3.734 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.01 | 267.01 | 267.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14395 | 0.14395 | 0.14395 | 0.0 | 0.05 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.57488 | 0.57488 | 0.57488 | 0.0 | 0.21 Other | | 0.0754 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519920 Ave neighs/atom = 189.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.73172 245.73172 45245.981 45245.981 -808.93378 -808.93378 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.221 253.221 45228.841 45228.841 1279.3831 1279.3831 Loop time of 266.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.020 hours/ns, 3.753 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.82 | 265.82 | 265.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.04 Output | 6.38e-05 | 6.38e-05 | 6.38e-05 | 0.0 | 0.00 Modify | 0.50428 | 0.50428 | 0.50428 | 0.0 | 0.19 Other | | 0.0459 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519976 Ave neighs/atom = 189.99700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.221 253.221 45228.841 45228.841 1279.3831 1279.3831 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86536 256.86536 45244.473 45244.473 -673.76194 -673.76194 Loop time of 265.204 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.668 hours/ns, 3.771 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.47 | 264.47 | 264.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12429 | 0.12429 | 0.12429 | 0.0 | 0.05 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.53516 | 0.53516 | 0.53516 | 0.0 | 0.20 Other | | 0.07578 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86536 256.86536 45244.473 45244.473 -673.76194 -673.76194 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39737 250.39737 45254.697 45254.697 -1636.9005 -1636.9005 Loop time of 276.364 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.768 hours/ns, 3.618 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.54 | 275.54 | 275.54 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15964 | 0.15964 | 0.15964 | 0.0 | 0.06 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.58687 | 0.58687 | 0.58687 | 0.0 | 0.21 Other | | 0.07985 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519942 Ave neighs/atom = 189.99275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.761056629342, Press = -54.1804525685869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39737 250.39737 45254.697 45254.697 -1636.9005 -1636.9005 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17034 256.17034 45207.705 45207.705 3332.0354 3332.0354 Loop time of 267.474 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.298 hours/ns, 3.739 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.64 | 266.64 | 266.64 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.05 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.59464 | 0.59464 | 0.59464 | 0.0 | 0.22 Other | | 0.09579 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854750836478, Press = -1.00146976435549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17034 256.17034 45207.705 45207.705 3332.0354 3332.0354 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69496 249.69496 45236.382 45236.382 90.565071 90.565071 Loop time of 267.402 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.278 hours/ns, 3.740 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.55 | 266.55 | 266.55 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.146 | 0.146 | 0.146 | 0.0 | 0.05 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.59449 | 0.59449 | 0.59449 | 0.0 | 0.22 Other | | 0.1134 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519968 Ave neighs/atom = 189.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010671432049, Press = 53.6420742419498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69496 249.69496 45236.382 45236.382 90.565071 90.565071 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43746 256.43746 45256.048 45256.048 -1592.1528 -1592.1528 Loop time of 237.315 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.921 hours/ns, 4.214 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.57 | 236.57 | 236.57 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.05 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.54791 | 0.54791 | 0.54791 | 0.0 | 0.23 Other | | 0.07539 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.117493723195, Press = 1.30414335372643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43746 256.43746 45256.048 45256.048 -1592.1528 -1592.1528 9000 -58433.67 -58433.67 -58693.078 -58693.078 250.88947 250.88947 45228.884 45228.884 1101.9575 1101.9575 Loop time of 250.894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.693 hours/ns, 3.986 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.12 | 250.12 | 250.12 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.05 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.58743 | 0.58743 | 0.58743 | 0.0 | 0.23 Other | | 0.05601 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.040544701948, Press = 4.96548131792959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58433.67 -58433.67 -58693.078 -58693.078 250.88947 250.88947 45228.884 45228.884 1101.9575 1101.9575 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.252 253.252 45239.164 45239.164 -187.20543 -187.20543 Loop time of 240.693 on 1 procs for 1000 steps with 8000 atoms Performance: 0.359 ns/day, 66.859 hours/ns, 4.155 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.14 | 240.14 | 240.14 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083283 | 0.083283 | 0.083283 | 0.0 | 0.03 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.41112 | 0.41112 | 0.41112 | 0.0 | 0.17 Other | | 0.05542 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.12593317678, Press = 9.62375516075319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.252 253.252 45239.164 45239.164 -187.20543 -187.20543 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19527 255.19527 45253.906 45253.906 -1158.3798 -1158.3798 Loop time of 247.964 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 68.879 hours/ns, 4.033 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.18 | 247.18 | 247.18 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22398 | 0.22398 | 0.22398 | 0.0 | 0.09 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.52782 | 0.52782 | 0.52782 | 0.0 | 0.21 Other | | 0.0355 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.108392450632, Press = 0.496878045418701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19527 255.19527 45253.906 45253.906 -1158.3798 -1158.3798 12000 -58434.499 -58434.499 -58695.488 -58695.488 252.41931 252.41931 45212.88 45212.88 2451.5242 2451.5242 Loop time of 247.854 on 1 procs for 1000 steps with 8000 atoms Performance: 0.349 ns/day, 68.848 hours/ns, 4.035 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.94 | 246.94 | 246.94 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18414 | 0.18414 | 0.18414 | 0.0 | 0.07 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.67255 | 0.67255 | 0.67255 | 0.0 | 0.27 Other | | 0.05606 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225215053367, Press = 2.34298041389285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58434.499 -58434.499 -58695.488 -58695.488 252.41931 252.41931 45212.88 45212.88 2451.5242 2451.5242 13000 -58434.278 -58434.278 -58695.643 -58695.643 252.78252 252.78252 45244.055 45244.055 -605.39618 -605.39618 Loop time of 243.218 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.561 hours/ns, 4.112 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.48 | 242.48 | 242.48 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 0.04 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.55348 | 0.55348 | 0.55348 | 0.0 | 0.23 Other | | 0.07667 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299119294072, Press = 11.3914837193308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58434.278 -58434.278 -58695.643 -58695.643 252.78252 252.78252 45244.055 45244.055 -605.39618 -605.39618 14000 -58431.342 -58431.342 -58694.177 -58694.177 254.20419 254.20419 45265.645 45265.645 -2512.8832 -2512.8832 Loop time of 232.732 on 1 procs for 1000 steps with 8000 atoms Performance: 0.371 ns/day, 64.648 hours/ns, 4.297 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.02 | 232.02 | 232.02 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 0.04 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.55046 | 0.55046 | 0.55046 | 0.0 | 0.24 Other | | 0.05549 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 189.99650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273774109343, Press = -2.03747370227971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58431.342 -58431.342 -58694.177 -58694.177 254.20419 254.20419 45265.645 45265.645 -2512.8832 -2512.8832 15000 -58435.026 -58435.026 -58696.843 -58696.843 253.21956 253.21956 45212.585 45212.585 2432.8524 2432.8524 Loop time of 221.815 on 1 procs for 1000 steps with 8000 atoms Performance: 0.390 ns/day, 61.615 hours/ns, 4.508 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.14 | 221.14 | 221.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.06 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.51063 | 0.51063 | 0.51063 | 0.0 | 0.23 Other | | 0.03586 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.258165465491, Press = 0.67949614467277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58435.026 -58435.026 -58696.843 -58696.843 253.21956 253.21956 45212.585 45212.585 2432.8524 2432.8524 16000 -58432.339 -58432.339 -58691.823 -58691.823 250.96337 250.96337 45241.422 45241.422 -115.5401 -115.5401 Loop time of 215.291 on 1 procs for 1000 steps with 8000 atoms Performance: 0.401 ns/day, 59.803 hours/ns, 4.645 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.55 | 214.55 | 214.55 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089692 | 0.089692 | 0.089692 | 0.0 | 0.04 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.556 | 0.556 | 0.556 | 0.0 | 0.26 Other | | 0.09569 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.355106078364, Press = 7.16706510447413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58432.339 -58432.339 -58691.823 -58691.823 250.96337 250.96337 45241.422 45241.422 -115.5401 -115.5401 17000 -58429.045 -58429.045 -58697.415 -58697.415 259.55786 259.55786 45260.634 45260.634 -2155.4201 -2155.4201 Loop time of 207.594 on 1 procs for 1000 steps with 8000 atoms Performance: 0.416 ns/day, 57.665 hours/ns, 4.817 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.02 | 207.02 | 207.02 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.06 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.41252 | 0.41252 | 0.41252 | 0.0 | 0.20 Other | | 0.03563 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.358066799735, Press = -0.760212971937719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58429.045 -58429.045 -58697.415 -58697.415 259.55786 259.55786 45260.634 45260.634 -2155.4201 -2155.4201 18000 -58431.905 -58431.905 -58695.617 -58695.617 255.05269 255.05269 45210.817 45210.817 2724.719 2724.719 Loop time of 203.159 on 1 procs for 1000 steps with 8000 atoms Performance: 0.425 ns/day, 56.433 hours/ns, 4.922 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.58 | 202.58 | 202.58 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.07 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.39062 | 0.39062 | 0.39062 | 0.0 | 0.19 Other | | 0.03573 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519970 Ave neighs/atom = 189.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450027918565, Press = 0.739563349961728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58431.905 -58431.905 -58695.617 -58695.617 255.05269 255.05269 45210.817 45210.817 2724.719 2724.719 19000 -58430.696 -58430.696 -58693.841 -58693.841 254.50407 254.50407 45246.675 45246.675 -676.1926 -676.1926 Loop time of 225.508 on 1 procs for 1000 steps with 8000 atoms Performance: 0.383 ns/day, 62.641 hours/ns, 4.434 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.83 | 224.83 | 224.83 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22017 | 0.22017 | 0.22017 | 0.0 | 0.10 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.4184 | 0.4184 | 0.4184 | 0.0 | 0.19 Other | | 0.0363 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519976 Ave neighs/atom = 189.99700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.462225810445, Press = 8.50176332072908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58430.696 -58430.696 -58693.841 -58693.841 254.50407 254.50407 45246.675 45246.675 -676.1926 -676.1926 20000 -58436.002 -58436.002 -58695.545 -58695.545 251.02078 251.02078 45260.201 45260.201 -2165.2476 -2165.2476 Loop time of 265.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.825 hours/ns, 3.763 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.95 | 264.95 | 264.95 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.06 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.59464 | 0.59464 | 0.59464 | 0.0 | 0.22 Other | | 0.08047 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.468915445626, Press = -1.06508834603142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58436.002 -58436.002 -58695.545 -58695.545 251.02078 251.02078 45260.201 45260.201 -2165.2476 -2165.2476 21000 -58430.3 -58430.3 -58692.226 -58692.226 253.32528 253.32528 45224.351 45224.351 1633.8673 1633.8673 Loop time of 269.823 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.951 hours/ns, 3.706 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.04 | 269.04 | 269.04 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20407 | 0.20407 | 0.20407 | 0.0 | 0.08 Output | 7.76e-05 | 7.76e-05 | 7.76e-05 | 0.0 | 0.00 Modify | 0.50576 | 0.50576 | 0.50576 | 0.0 | 0.19 Other | | 0.07538 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.474441361974, Press = 1.43075892959145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58430.3 -58430.3 -58692.226 -58692.226 253.32528 253.32528 45224.351 45224.351 1633.8673 1633.8673 22000 -58425.359 -58425.359 -58691.684 -58691.684 257.57903 257.57903 45247.254 45247.254 -486.68915 -486.68915 Loop time of 255.346 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.930 hours/ns, 3.916 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.62 | 254.62 | 254.62 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18506 | 0.18506 | 0.18506 | 0.0 | 0.07 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.46898 | 0.46898 | 0.46898 | 0.0 | 0.18 Other | | 0.07562 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519970 Ave neighs/atom = 189.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.455803019482, Press = 2.91140691637544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58425.359 -58425.359 -58691.684 -58691.684 257.57903 257.57903 45247.254 45247.254 -486.68915 -486.68915 23000 -58433.728 -58433.728 -58695.448 -58695.448 253.12589 253.12589 45248.15 45248.15 -976.71546 -976.71546 Loop time of 250.388 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.552 hours/ns, 3.994 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.63 | 249.63 | 249.63 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.05 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.55902 | 0.55902 | 0.55902 | 0.0 | 0.22 Other | | 0.07572 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.488442583956, Press = 0.109308376827551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58433.728 -58433.728 -58695.448 -58695.448 253.12589 253.12589 45248.15 45248.15 -976.71546 -976.71546 24000 -58431.683 -58431.683 -58693.18 -58693.18 252.90995 252.90995 45200.06 45200.06 3910.1484 3910.1484 Loop time of 225.456 on 1 procs for 1000 steps with 8000 atoms Performance: 0.383 ns/day, 62.627 hours/ns, 4.435 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.72 | 224.72 | 224.72 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14407 | 0.14407 | 0.14407 | 0.0 | 0.06 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.53552 | 0.53552 | 0.53552 | 0.0 | 0.24 Other | | 0.05585 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.477604231376, Press = 0.875760745188449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58431.683 -58431.683 -58693.18 -58693.18 252.90995 252.90995 45200.06 45200.06 3910.1484 3910.1484 25000 -58439.967 -58439.967 -58697.786 -58697.786 249.35291 249.35291 45246.461 45246.461 -956.87328 -956.87328 Loop time of 211.463 on 1 procs for 1000 steps with 8000 atoms Performance: 0.409 ns/day, 58.740 hours/ns, 4.729 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.77 | 210.77 | 210.77 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 0.05 Output | 6.07e-05 | 6.07e-05 | 6.07e-05 | 0.0 | 0.00 Modify | 0.5304 | 0.5304 | 0.5304 | 0.0 | 0.25 Other | | 0.05615 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519968 Ave neighs/atom = 189.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.41899441991, Press = 5.13736464073682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58439.967 -58439.967 -58697.786 -58697.786 249.35291 249.35291 45246.461 45246.461 -956.87328 -956.87328 26000 -58434.292 -58434.292 -58697.773 -58697.773 254.82912 254.82912 45254.085 45254.085 -1690.5487 -1690.5487 Loop time of 210.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.411 ns/day, 58.363 hours/ns, 4.759 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.4 | 209.4 | 209.4 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.06 Output | 6.96e-05 | 6.96e-05 | 6.96e-05 | 0.0 | 0.00 Modify | 0.55118 | 0.55118 | 0.55118 | 0.0 | 0.26 Other | | 0.03539 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.409792390015, Press = -0.554635598053161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.292 -58434.292 -58697.773 -58697.773 254.82912 254.82912 45254.085 45254.085 -1690.5487 -1690.5487 27000 -58432.588 -58432.588 -58695.533 -58695.533 254.31014 254.31014 45222.163 45222.163 1588.5566 1588.5566 Loop time of 201.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 55.882 hours/ns, 4.971 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.6 | 200.6 | 200.6 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.06 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.39341 | 0.39341 | 0.39341 | 0.0 | 0.20 Other | | 0.05582 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519980 Ave neighs/atom = 189.99750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.408129517596, Press = 1.05229768424837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58432.588 -58432.588 -58695.533 -58695.533 254.31014 254.31014 45222.163 45222.163 1588.5566 1588.5566 28000 -58433.04 -58433.04 -58692.311 -58692.311 250.75718 250.75718 45242.342 45242.342 -209.03838 -209.03838 Loop time of 165.215 on 1 procs for 1000 steps with 8000 atoms Performance: 0.523 ns/day, 45.893 hours/ns, 6.053 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.68 | 164.68 | 164.68 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084776 | 0.084776 | 0.084776 | 0.0 | 0.05 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.3952 | 0.3952 | 0.3952 | 0.0 | 0.24 Other | | 0.05673 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519978 Ave neighs/atom = 189.99725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.444735935719, Press = 2.60577262263135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58433.04 -58433.04 -58692.311 -58692.311 250.75718 250.75718 45242.342 45242.342 -209.03838 -209.03838 29000 -58434.804 -58434.804 -58693.06 -58693.06 249.77609 249.77609 45253.828 45253.828 -1393.3814 -1393.3814 Loop time of 161.989 on 1 procs for 1000 steps with 8000 atoms Performance: 0.533 ns/day, 44.997 hours/ns, 6.173 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.51 | 161.51 | 161.51 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084545 | 0.084545 | 0.084545 | 0.0 | 0.05 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.35341 | 0.35341 | 0.35341 | 0.0 | 0.22 Other | | 0.03632 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.46019086006, Press = -0.380575986876124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58434.804 -58434.804 -58693.06 -58693.06 249.77609 249.77609 45253.828 45253.828 -1393.3814 -1393.3814 30000 -58430.519 -58430.519 -58693.605 -58693.605 254.44765 254.44765 45195.671 45195.671 4357.4325 4357.4325 Loop time of 150.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.573 ns/day, 41.911 hours/ns, 6.628 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.37 | 150.37 | 150.37 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083853 | 0.083853 | 0.083853 | 0.0 | 0.06 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.39476 | 0.39476 | 0.39476 | 0.0 | 0.26 Other | | 0.03599 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519944 Ave neighs/atom = 189.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.477093062809, Press = 0.732072178723727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58430.519 -58430.519 -58693.605 -58693.605 254.44765 254.44765 45195.671 45195.671 4357.4325 4357.4325 31000 -58433.033 -58433.033 -58694.073 -58694.073 252.46858 252.46858 45251.917 45251.917 -1153.7878 -1153.7878 Loop time of 150.091 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.692 hours/ns, 6.663 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.63 | 149.63 | 149.63 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086812 | 0.086812 | 0.086812 | 0.0 | 0.06 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.33814 | 0.33814 | 0.33814 | 0.0 | 0.23 Other | | 0.0357 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.468536504422, Press = 4.06614437709168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58433.033 -58433.033 -58694.073 -58694.073 252.46858 252.46858 45251.917 45251.917 -1153.7878 -1153.7878 32000 -58434.449 -58434.449 -58697.94 -58697.94 254.83904 254.83904 45252.192 45252.192 -1420.0368 -1420.0368 Loop time of 138.378 on 1 procs for 1000 steps with 8000 atoms Performance: 0.624 ns/day, 38.438 hours/ns, 7.227 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.95 | 137.95 | 137.95 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082704 | 0.082704 | 0.082704 | 0.0 | 0.06 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.30792 | 0.30792 | 0.30792 | 0.0 | 0.22 Other | | 0.03516 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.455132259369, Press = -0.229623898810919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58434.449 -58434.449 -58697.94 -58697.94 254.83904 254.83904 45252.192 45252.192 -1420.0368 -1420.0368 33000 -58428.751 -58428.751 -58692.293 -58692.293 254.88827 254.88827 45224.022 45224.022 1697.3903 1697.3903 Loop time of 138.976 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.604 hours/ns, 7.195 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.55 | 138.55 | 138.55 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083329 | 0.083329 | 0.083329 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.3074 | 0.3074 | 0.3074 | 0.0 | 0.22 Other | | 0.03512 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.434243091764, Press = 1.12988541955053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58428.751 -58428.751 -58692.293 -58692.293 254.88827 254.88827 45224.022 45224.022 1697.3903 1697.3903 34000 -58432.899 -58432.899 -58696.615 -58696.615 255.05658 255.05658 45248.906 45248.906 -965.90221 -965.90221 Loop time of 188.182 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.273 hours/ns, 5.314 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.64 | 187.64 | 187.64 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 0.06 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.38409 | 0.38409 | 0.38409 | 0.0 | 0.20 Other | | 0.05586 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.431087933847, Press = 2.08154817344841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58432.899 -58432.899 -58696.615 -58696.615 255.05658 255.05658 45248.906 45248.906 -965.90221 -965.90221 35000 -58426.884 -58426.884 -58692.566 -58692.566 256.95755 256.95755 45255.557 45255.557 -1365.057 -1365.057 Loop time of 190.998 on 1 procs for 1000 steps with 8000 atoms Performance: 0.452 ns/day, 53.055 hours/ns, 5.236 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.37 | 190.37 | 190.37 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084615 | 0.084615 | 0.084615 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.51166 | 0.51166 | 0.51166 | 0.0 | 0.27 Other | | 0.03553 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519930 Ave neighs/atom = 189.99125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.470963829893, Press = -0.961272190643068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58426.884 -58426.884 -58692.566 -58692.566 256.95755 256.95755 45255.557 45255.557 -1365.057 -1365.057 36000 -58432.856 -58432.856 -58694.694 -58694.694 253.23953 253.23953 45163.57 45163.57 7402.7255 7402.7255 Loop time of 192.596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.499 hours/ns, 5.192 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.93 | 191.93 | 191.93 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 0.07 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.48505 | 0.48505 | 0.48505 | 0.0 | 0.25 Other | | 0.03577 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.473380185252, Press = 1.95364152771536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58432.856 -58432.856 -58694.694 -58694.694 253.23953 253.23953 45163.57 45163.57 7402.7255 7402.7255 37000 -58429.196 -58429.196 -58689.751 -58689.751 251.99904 251.99904 45264.998 45264.998 -2202.7216 -2202.7216 Loop time of 185.795 on 1 procs for 1000 steps with 8000 atoms Performance: 0.465 ns/day, 51.610 hours/ns, 5.382 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.3 | 185.3 | 185.3 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098574 | 0.098574 | 0.098574 | 0.0 | 0.05 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.36449 | 0.36449 | 0.36449 | 0.0 | 0.20 Other | | 0.03561 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519982 Ave neighs/atom = 189.99775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.50423586238, Press = 3.10381948005711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58429.196 -58429.196 -58689.751 -58689.751 251.99904 251.99904 45264.998 45264.998 -2202.7216 -2202.7216 38000 -58432.147 -58432.147 -58695.787 -58695.787 254.98261 254.98261 45250.179 45250.179 -1086.5237 -1086.5237 Loop time of 193.135 on 1 procs for 1000 steps with 8000 atoms Performance: 0.447 ns/day, 53.649 hours/ns, 5.178 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.59 | 192.59 | 192.59 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084785 | 0.084785 | 0.084785 | 0.0 | 0.04 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.4024 | 0.4024 | 0.4024 | 0.0 | 0.21 Other | | 0.05616 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.491829153282, Press = -0.499993223527771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58432.147 -58432.147 -58695.787 -58695.787 254.98261 254.98261 45250.179 45250.179 -1086.5237 -1086.5237 39000 -58438.636 -58438.636 -58698.917 -58698.917 251.73414 251.73414 45217.868 45217.868 1711.908 1711.908 Loop time of 183.183 on 1 procs for 1000 steps with 8000 atoms Performance: 0.472 ns/day, 50.884 hours/ns, 5.459 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.69 | 182.69 | 182.69 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083439 | 0.083439 | 0.083439 | 0.0 | 0.05 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.36957 | 0.36957 | 0.36957 | 0.0 | 0.20 Other | | 0.03558 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 189.99650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.465730789456, Press = 1.29745122235191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58438.636 -58438.636 -58698.917 -58698.917 251.73414 251.73414 45217.868 45217.868 1711.908 1711.908 40000 -58430.541 -58430.541 -58691.434 -58691.434 252.32635 252.32635 45251.039 45251.039 -901.3371 -901.3371 Loop time of 177.628 on 1 procs for 1000 steps with 8000 atoms Performance: 0.486 ns/day, 49.341 hours/ns, 5.630 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.07 | 177.07 | 177.07 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10496 | 0.10496 | 0.10496 | 0.0 | 0.06 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.42015 | 0.42015 | 0.42015 | 0.0 | 0.24 Other | | 0.03541 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.44511780798, Press = 1.66968288866562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58430.541 -58430.541 -58691.434 -58691.434 252.32635 252.32635 45251.039 45251.039 -901.3371 -901.3371 41000 -58437.668 -58437.668 -58696.373 -58696.373 250.20971 250.20971 45241.811 45241.811 -446.94972 -446.94972 Loop time of 168.688 on 1 procs for 1000 steps with 8000 atoms Performance: 0.512 ns/day, 46.858 hours/ns, 5.928 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.09 | 168.09 | 168.09 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 0.09 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.41384 | 0.41384 | 0.41384 | 0.0 | 0.25 Other | | 0.03518 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.406110029827, Press = -0.22929315925442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58437.668 -58437.668 -58696.373 -58696.373 250.20971 250.20971 45241.811 45241.811 -446.94972 -446.94972 42000 -58430.41 -58430.41 -58693.74 -58693.74 254.68387 254.68387 45203.42 45203.42 3568.5896 3568.5896 Loop time of 162.695 on 1 procs for 1000 steps with 8000 atoms Performance: 0.531 ns/day, 45.193 hours/ns, 6.146 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.17 | 162.17 | 162.17 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 0.07 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.38466 | 0.38466 | 0.38466 | 0.0 | 0.24 Other | | 0.03559 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519984 Ave neighs/atom = 189.99800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.373763566677, Press = 1.96953459341221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58430.41 -58430.41 -58693.74 -58693.74 254.68387 254.68387 45203.42 45203.42 3568.5896 3568.5896 43000 -58429.574 -58429.574 -58692.702 -58692.702 254.48786 254.48786 45278.274 45278.274 -3575.289 -3575.289 Loop time of 160.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.540 ns/day, 44.455 hours/ns, 6.248 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.59 | 159.59 | 159.59 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082822 | 0.082822 | 0.082822 | 0.0 | 0.05 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.33345 | 0.33345 | 0.33345 | 0.0 | 0.21 Other | | 0.03513 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.355298279621, Press = 2.39105007531308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58429.574 -58429.574 -58692.702 -58692.702 254.48786 254.48786 45278.274 45278.274 -3575.289 -3575.289 44000 -58434.328 -58434.328 -58696.793 -58696.793 253.84591 253.84591 45241.323 45241.323 -358.73617 -358.73617 Loop time of 165.527 on 1 procs for 1000 steps with 8000 atoms Performance: 0.522 ns/day, 45.980 hours/ns, 6.041 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.03 | 165.03 | 165.03 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083605 | 0.083605 | 0.083605 | 0.0 | 0.05 Output | 8.08e-05 | 8.08e-05 | 8.08e-05 | 0.0 | 0.00 Modify | 0.33438 | 0.33438 | 0.33438 | 0.0 | 0.20 Other | | 0.07571 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.354907106769, Press = -0.284877392893115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58434.328 -58434.328 -58696.793 -58696.793 253.84591 253.84591 45241.323 45241.323 -358.73617 -358.73617 45000 -58429.617 -58429.617 -58690.036 -58690.036 251.86713 251.86713 45226.346 45226.346 1524.7116 1524.7116 Loop time of 156.914 on 1 procs for 1000 steps with 8000 atoms Performance: 0.551 ns/day, 43.587 hours/ns, 6.373 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.43 | 156.43 | 156.43 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 0.07 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.32556 | 0.32556 | 0.32556 | 0.0 | 0.21 Other | | 0.05554 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.340190419932, Press = 1.34661907725317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58429.617 -58429.617 -58690.036 -58690.036 251.86713 251.86713 45226.346 45226.346 1524.7116 1524.7116 46000 -58440.645 -58440.645 -58696.175 -58696.175 247.13849 247.13849 45251.685 45251.685 -1447.2897 -1447.2897 Loop time of 160.911 on 1 procs for 1000 steps with 8000 atoms Performance: 0.537 ns/day, 44.697 hours/ns, 6.215 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.48 | 160.48 | 160.48 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083361 | 0.083361 | 0.083361 | 0.0 | 0.05 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.31439 | 0.31439 | 0.31439 | 0.0 | 0.20 Other | | 0.03555 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519936 Ave neighs/atom = 189.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.313813573594, Press = 1.26450645332148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58440.645 -58440.645 -58696.175 -58696.175 247.13849 247.13849 45251.685 45251.685 -1447.2897 -1447.2897 47000 -58430.449 -58430.449 -58696.455 -58696.455 257.27116 257.27116 45238.265 45238.265 113.03246 113.03246 Loop time of 161.065 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.740 hours/ns, 6.209 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.55 | 160.55 | 160.55 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083684 | 0.083684 | 0.083684 | 0.0 | 0.05 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.39409 | 0.39409 | 0.39409 | 0.0 | 0.24 Other | | 0.03536 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.302606221522, Press = -0.565126214481843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58430.449 -58430.449 -58696.455 -58696.455 257.27116 257.27116 45238.265 45238.265 113.03246 113.03246 48000 -58438.766 -58438.766 -58698.322 -58698.322 251.03282 251.03282 45198.359 45198.359 3674.6252 3674.6252 Loop time of 162.213 on 1 procs for 1000 steps with 8000 atoms Performance: 0.533 ns/day, 45.059 hours/ns, 6.165 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.75 | 161.75 | 161.75 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.06 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.32745 | 0.32745 | 0.32745 | 0.0 | 0.20 Other | | 0.03507 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273875679414, Press = 2.2630072986058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58438.766 -58438.766 -58698.322 -58698.322 251.03282 251.03282 45198.359 45198.359 3674.6252 3674.6252 49000 -58428.767 -58428.767 -58694.035 -58694.035 256.55748 256.55748 45276.01 45276.01 -3449.1358 -3449.1358 Loop time of 161.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.534 ns/day, 44.944 hours/ns, 6.180 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.29 | 161.29 | 161.29 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083403 | 0.083403 | 0.083403 | 0.0 | 0.05 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.38988 | 0.38988 | 0.38988 | 0.0 | 0.24 Other | | 0.03514 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.264304318735, Press = 1.5734597493427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58428.767 -58428.767 -58694.035 -58694.035 256.55748 256.55748 45276.01 45276.01 -3449.1358 -3449.1358 50000 -58432.514 -58432.514 -58694.437 -58694.437 253.32228 253.32228 45238.53 45238.53 120.15797 120.15797 Loop time of 160.958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.537 ns/day, 44.711 hours/ns, 6.213 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.47 | 160.47 | 160.47 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083698 | 0.083698 | 0.083698 | 0.0 | 0.05 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.35041 | 0.35041 | 0.35041 | 0.0 | 0.22 Other | | 0.05532 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.253191656712, Press = 0.210664074953131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58432.514 -58432.514 -58694.437 -58694.437 253.32228 253.32228 45238.53 45238.53 120.15797 120.15797 51000 -58431.279 -58431.279 -58692.107 -58692.107 252.26362 252.26362 45230.839 45230.839 931.83598 931.83598 Loop time of 164.021 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.561 hours/ns, 6.097 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.59 | 163.59 | 163.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083423 | 0.083423 | 0.083423 | 0.0 | 0.05 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.31306 | 0.31306 | 0.31306 | 0.0 | 0.19 Other | | 0.03537 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.239258590445, Press = 1.10235372992971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58431.279 -58431.279 -58692.107 -58692.107 252.26362 252.26362 45230.839 45230.839 931.83598 931.83598 52000 -58432.389 -58432.389 -58695.409 -58695.409 254.38313 254.38313 45249.563 45249.563 -1109.2585 -1109.2585 Loop time of 164.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.674 hours/ns, 6.082 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.91 | 163.91 | 163.91 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08323 | 0.08323 | 0.08323 | 0.0 | 0.05 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.37495 | 0.37495 | 0.37495 | 0.0 | 0.23 Other | | 0.05536 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519970 Ave neighs/atom = 189.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.214771889034, Press = 0.975622834648199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58432.389 -58432.389 -58695.409 -58695.409 254.38313 254.38313 45249.563 45249.563 -1109.2585 -1109.2585 53000 -58433.137 -58433.137 -58693.663 -58693.663 251.97045 251.97045 45238.33 45238.33 120.14143 120.14143 Loop time of 164.988 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.830 hours/ns, 6.061 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.5 | 164.5 | 164.5 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08353 | 0.08353 | 0.08353 | 0.0 | 0.05 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.36663 | 0.36663 | 0.36663 | 0.0 | 0.22 Other | | 0.03543 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.208921658384, Press = -0.295620116534707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58433.137 -58433.137 -58693.663 -58693.663 251.97045 251.97045 45238.33 45238.33 120.14143 120.14143 54000 -58429.242 -58429.242 -58693.383 -58693.383 255.468 255.468 45214.473 45214.473 2540.4547 2540.4547 Loop time of 160.948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.537 ns/day, 44.708 hours/ns, 6.213 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.43 | 160.43 | 160.43 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.36968 | 0.36968 | 0.36968 | 0.0 | 0.23 Other | | 0.03524 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.209460011014, Press = 1.58542827724189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58429.242 -58429.242 -58693.383 -58693.383 255.468 255.468 45214.473 45214.473 2540.4547 2540.4547 55000 -58432.697 -58432.697 -58695.535 -58695.535 254.20707 254.20707 45267.142 45267.142 -2716.9527 -2716.9527 Loop time of 149.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.578 ns/day, 41.545 hours/ns, 6.686 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.09 | 149.09 | 149.09 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 0.07 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.33027 | 0.33027 | 0.33027 | 0.0 | 0.22 Other | | 0.03544 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.219066691084, Press = 1.14926234990465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58432.697 -58432.697 -58695.535 -58695.535 254.20707 254.20707 45267.142 45267.142 -2716.9527 -2716.9527 56000 -58427.371 -58427.371 -58689.914 -58689.914 253.92201 253.92201 45240.099 45240.099 288.69847 288.69847 Loop time of 148.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.583 ns/day, 41.136 hours/ns, 6.753 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.63 | 147.63 | 147.63 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 0.07 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.31742 | 0.31742 | 0.31742 | 0.0 | 0.21 Other | | 0.03571 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.216464823229, Press = -0.263817747338864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58427.371 -58427.371 -58689.914 -58689.914 253.92201 253.92201 45240.099 45240.099 288.69847 288.69847 57000 -58434.293 -58434.293 -58694.375 -58694.375 251.54101 251.54101 45229.459 45229.459 967.5664 967.5664 Loop time of 145.849 on 1 procs for 1000 steps with 8000 atoms Performance: 0.592 ns/day, 40.514 hours/ns, 6.856 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.42 | 145.42 | 145.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08321 | 0.08321 | 0.08321 | 0.0 | 0.06 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 0.21 Other | | 0.03526 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.230887063952, Press = 0.95383518225324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58434.293 -58434.293 -58694.375 -58694.375 251.54101 251.54101 45229.459 45229.459 967.5664 967.5664 58000 -58427.911 -58427.911 -58693.808 -58693.808 257.16536 257.16536 45248.568 45248.568 -692.12097 -692.12097 Loop time of 146.008 on 1 procs for 1000 steps with 8000 atoms Performance: 0.592 ns/day, 40.558 hours/ns, 6.849 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.54 | 145.54 | 145.54 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083829 | 0.083829 | 0.083829 | 0.0 | 0.06 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.3104 | 0.3104 | 0.3104 | 0.0 | 0.21 Other | | 0.07522 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.24222047207, Press = 0.733464448492667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58427.911 -58427.911 -58693.808 -58693.808 257.16536 257.16536 45248.568 45248.568 -692.12097 -692.12097 59000 -58434.965 -58434.965 -58694.539 -58694.539 251.04996 251.04996 45238.278 45238.278 78.331095 78.331095 Loop time of 146.622 on 1 procs for 1000 steps with 8000 atoms Performance: 0.589 ns/day, 40.728 hours/ns, 6.820 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.18 | 146.18 | 146.18 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084401 | 0.084401 | 0.084401 | 0.0 | 0.06 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.31904 | 0.31904 | 0.31904 | 0.0 | 0.22 Other | | 0.03549 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243270224612, Press = 0.427554673192683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58434.965 -58434.965 -58694.539 -58694.539 251.04996 251.04996 45238.278 45238.278 78.331095 78.331095 60000 -58439.283 -58439.283 -58698.928 -58698.928 251.119 251.119 45228.18 45228.18 795.64468 795.64468 Loop time of 146.813 on 1 procs for 1000 steps with 8000 atoms Performance: 0.589 ns/day, 40.781 hours/ns, 6.811 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.38 | 146.38 | 146.38 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08352 | 0.08352 | 0.08352 | 0.0 | 0.06 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.31442 | 0.31442 | 0.31442 | 0.0 | 0.21 Other | | 0.03538 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519950 Ave neighs/atom = 189.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.236821932027, Press = 0.966125324286697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58439.283 -58439.283 -58698.928 -58698.928 251.119 251.119 45228.18 45228.18 795.64468 795.64468 61000 -58431.632 -58431.632 -58692.287 -58692.287 252.0961 252.0961 45267.552 45267.552 -2540.0086 -2540.0086 Loop time of 147.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.586 ns/day, 40.983 hours/ns, 6.778 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.08 | 147.08 | 147.08 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.07 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.32227 | 0.32227 | 0.32227 | 0.0 | 0.22 Other | | 0.0357 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.2167321451, Press = 0.728351271857786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58431.632 -58431.632 -58692.287 -58692.287 252.0961 252.0961 45267.552 45267.552 -2540.0086 -2540.0086 62000 -58438.038 -58438.038 -58694.606 -58694.606 248.14241 248.14241 45228.693 45228.693 976.89051 976.89051 Loop time of 145.752 on 1 procs for 1000 steps with 8000 atoms Performance: 0.593 ns/day, 40.487 hours/ns, 6.861 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.26 | 145.26 | 145.26 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083239 | 0.083239 | 0.083239 | 0.0 | 0.06 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.3715 | 0.3715 | 0.3715 | 0.0 | 0.25 Other | | 0.03532 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519948 Ave neighs/atom = 189.99350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.198039451264, Press = -0.404655962614639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58438.038 -58438.038 -58694.606 -58694.606 248.14241 248.14241 45228.693 45228.693 976.89051 976.89051 63000 -58435.717 -58435.717 -58696.328 -58696.328 252.0536 252.0536 45218.712 45218.712 1841.8857 1841.8857 Loop time of 137.534 on 1 procs for 1000 steps with 8000 atoms Performance: 0.628 ns/day, 38.204 hours/ns, 7.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.11 | 137.11 | 137.11 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083065 | 0.083065 | 0.083065 | 0.0 | 0.06 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.30769 | 0.30769 | 0.30769 | 0.0 | 0.22 Other | | 0.03479 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519950 Ave neighs/atom = 189.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.199757669089, Press = 1.463213971937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58435.717 -58435.717 -58696.328 -58696.328 252.0536 252.0536 45218.712 45218.712 1841.8857 1841.8857 64000 -58425.084 -58425.084 -58689.68 -58689.68 255.90779 255.90779 45264.496 45264.496 -2050.5674 -2050.5674 Loop time of 138.957 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.599 hours/ns, 7.196 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.53 | 138.53 | 138.53 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08303 | 0.08303 | 0.08303 | 0.0 | 0.06 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.30877 | 0.30877 | 0.30877 | 0.0 | 0.22 Other | | 0.03505 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.213198267933, Press = 0.670340435462856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58425.084 -58425.084 -58689.68 -58689.68 255.90779 255.90779 45264.496 45264.496 -2050.5674 -2050.5674 65000 -58433.191 -58433.191 -58694 -58694 252.24512 252.24512 45234.12 45234.12 542.54938 542.54938 Loop time of 132.584 on 1 procs for 1000 steps with 8000 atoms Performance: 0.652 ns/day, 36.829 hours/ns, 7.542 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.17 | 132.17 | 132.17 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080613 | 0.080613 | 0.080613 | 0.0 | 0.06 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.30367 | 0.30367 | 0.30367 | 0.0 | 0.23 Other | | 0.0342 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519944 Ave neighs/atom = 189.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 45239.6019550985 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0