# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.556477703154087*${_u_distance} variable latticeconst_converted equal 3.556477703154087*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647770315409 Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_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 44984.2279146031 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2279146031/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2279146031/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2279146031/(1*1*${_u_distance}) variable V0_metal equal 44984.2279146031/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2279146031*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2279146031 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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 44984.228 44984.228 6214.9468 6214.9468 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58859 250.58859 45267.945 45267.945 -1354.3556 -1354.3556 Loop time of 177.141 on 1 procs for 1000 steps with 8000 atoms Performance: 0.488 ns/day, 49.206 hours/ns, 5.645 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.64 | 176.64 | 176.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08526 | 0.08526 | 0.08526 | 0.0 | 0.05 Output | 6.18e-05 | 6.18e-05 | 6.18e-05 | 0.0 | 0.00 Modify | 0.376 | 0.376 | 0.376 | 0.0 | 0.21 Other | | 0.03691 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58413.98 -58413.98 -58673.076 -58673.076 250.58859 250.58859 45267.945 45267.945 -1354.3556 -1354.3556 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.7317 245.7317 45245.981 45245.981 -808.93186 -808.93186 Loop time of 191.612 on 1 procs for 1000 steps with 8000 atoms Performance: 0.451 ns/day, 53.226 hours/ns, 5.219 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.13 | 191.13 | 191.13 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086305 | 0.086305 | 0.086305 | 0.0 | 0.05 Output | 6.82e-05 | 6.82e-05 | 6.82e-05 | 0.0 | 0.00 Modify | 0.36214 | 0.36214 | 0.36214 | 0.0 | 0.19 Other | | 0.0372 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53876e+06 ave 1.53876e+06 max 1.53876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538764 Ave neighs/atom = 192.34550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58440.74 -58440.74 -58694.815 -58694.815 245.7317 245.7317 45245.981 45245.981 -808.93186 -808.93186 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.22098 253.22098 45228.841 45228.841 1279.3746 1279.3746 Loop time of 188.565 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.379 hours/ns, 5.303 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.05 | 188.05 | 188.05 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085661 | 0.085661 | 0.085661 | 0.0 | 0.05 Output | 6.18e-05 | 6.18e-05 | 6.18e-05 | 0.0 | 0.00 Modify | 0.39035 | 0.39035 | 0.39035 | 0.0 | 0.21 Other | | 0.03689 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53665e+06 ave 1.53665e+06 max 1.53665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536646 Ave neighs/atom = 192.08075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58429.814 -58429.814 -58691.632 -58691.632 253.22098 253.22098 45228.841 45228.841 1279.3746 1279.3746 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86532 256.86532 45244.473 45244.473 -673.75809 -673.75809 Loop time of 179.519 on 1 procs for 1000 steps with 8000 atoms Performance: 0.481 ns/day, 49.866 hours/ns, 5.570 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.03 | 179.03 | 179.03 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085966 | 0.085966 | 0.085966 | 0.0 | 0.05 Output | 5.83e-05 | 5.83e-05 | 5.83e-05 | 0.0 | 0.00 Modify | 0.36464 | 0.36464 | 0.36464 | 0.0 | 0.20 Other | | 0.03745 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53767e+06 ave 1.53767e+06 max 1.53767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537674 Ave neighs/atom = 192.20925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58431.821 -58431.821 -58697.407 -58697.407 256.86532 256.86532 45244.473 45244.473 -673.75809 -673.75809 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39735 250.39735 45254.697 45254.697 -1636.8914 -1636.8914 Loop time of 182.528 on 1 procs for 1000 steps with 8000 atoms Performance: 0.473 ns/day, 50.702 hours/ns, 5.479 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.98 | 181.98 | 181.98 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085411 | 0.085411 | 0.085411 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.40915 | 0.40915 | 0.40915 | 0.0 | 0.22 Other | | 0.05754 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53668e+06 ave 1.53668e+06 max 1.53668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536682 Ave neighs/atom = 192.08525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.761062956039, Press = -54.1773474125278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58436.266 -58436.266 -58695.165 -58695.165 250.39735 250.39735 45254.697 45254.697 -1636.8914 -1636.8914 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17038 256.17038 45207.705 45207.705 3332.0037 3332.0037 Loop time of 189.543 on 1 procs for 1000 steps with 8000 atoms Performance: 0.456 ns/day, 52.651 hours/ns, 5.276 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.93 | 188.93 | 188.93 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 0.06 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.41602 | 0.41602 | 0.41602 | 0.0 | 0.22 Other | | 0.09291 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53653e+06 ave 1.53653e+06 max 1.53653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536526 Ave neighs/atom = 192.06575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854752628115, Press = -1.00195795198872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58427.707 -58427.707 -58692.575 -58692.575 256.17038 256.17038 45207.705 45207.705 3332.0037 3332.0037 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69495 249.69495 45236.382 45236.382 90.600282 90.600282 Loop time of 187.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.461 ns/day, 52.086 hours/ns, 5.333 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.94 | 186.94 | 186.94 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 0.06 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.40237 | 0.40237 | 0.40237 | 0.0 | 0.21 Other | | 0.05737 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53886e+06 ave 1.53886e+06 max 1.53886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538864 Ave neighs/atom = 192.35800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010672888027, Press = 53.642375019405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58437.373 -58437.373 -58695.545 -58695.545 249.69495 249.69495 45236.382 45236.382 90.600282 90.600282 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43766 256.43766 45256.048 45256.048 -1592.1741 -1592.1741 Loop time of 186.875 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.910 hours/ns, 5.351 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.35 | 186.35 | 186.35 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.07 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.36093 | 0.36093 | 0.36093 | 0.0 | 0.19 Other | | 0.03722 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53746e+06 ave 1.53746e+06 max 1.53746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537464 Ave neighs/atom = 192.18300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.117494095648, Press = 1.30436768447733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58429.487 -58429.487 -58694.631 -58694.631 256.43766 256.43766 45256.048 45256.048 -1592.1741 -1592.1741 9000 -58433.67 -58433.67 -58693.078 -58693.078 250.88944 250.88944 45228.884 45228.884 1101.942 1101.942 Loop time of 190.083 on 1 procs for 1000 steps with 8000 atoms Performance: 0.455 ns/day, 52.801 hours/ns, 5.261 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.49 | 189.49 | 189.49 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.07 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.42733 | 0.42733 | 0.42733 | 0.0 | 0.22 Other | | 0.03722 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53634e+06 ave 1.53634e+06 max 1.53634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536340 Ave neighs/atom = 192.04250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.040545496187, Press = 4.96550266334592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58433.67 -58433.67 -58693.078 -58693.078 250.88944 250.88944 45228.884 45228.884 1101.942 1101.942 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.25186 253.25186 45239.164 45239.164 -187.17478 -187.17478 Loop time of 188.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.486 hours/ns, 5.292 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.37 | 188.37 | 188.37 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13253 | 0.13253 | 0.13253 | 0.0 | 0.07 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.41032 | 0.41032 | 0.41032 | 0.0 | 0.22 Other | | 0.03695 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53747e+06 ave 1.53747e+06 max 1.53747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537472 Ave neighs/atom = 192.18400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.125933385898, Press = 9.62374371404751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58435.559 -58435.559 -58697.41 -58697.41 253.25186 253.25186 45239.164 45239.164 -187.17478 -187.17478 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19547 255.19547 45253.905 45253.905 -1158.3022 -1158.3022 Loop time of 179.806 on 1 procs for 1000 steps with 8000 atoms Performance: 0.481 ns/day, 49.946 hours/ns, 5.562 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.27 | 179.27 | 179.27 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10178 | 0.10178 | 0.10178 | 0.0 | 0.06 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.40004 | 0.40004 | 0.40004 | 0.0 | 0.22 Other | | 0.03732 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53681e+06 ave 1.53681e+06 max 1.53681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536806 Ave neighs/atom = 192.10075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.108400273793, Press = 0.497226924219707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58427.913 -58427.913 -58691.773 -58691.773 255.19547 255.19547 45253.905 45253.905 -1158.3022 -1158.3022 12000 -58434.499 -58434.499 -58695.486 -58695.486 252.41761 252.41761 45212.881 45212.881 2451.4381 2451.4381 Loop time of 192.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.448 ns/day, 53.555 hours/ns, 5.187 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.27 | 192.27 | 192.27 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 0.05 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.38989 | 0.38989 | 0.38989 | 0.0 | 0.20 Other | | 0.03757 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53701e+06 ave 1.53701e+06 max 1.53701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537008 Ave neighs/atom = 192.12600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225222794137, Press = 2.34294952105687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58434.499 -58434.499 -58695.486 -58695.486 252.41761 252.41761 45212.881 45212.881 2451.4381 2451.4381 13000 -58434.279 -58434.279 -58695.643 -58695.643 252.78137 252.78137 45244.052 45244.052 -605.09626 -605.09626 Loop time of 182.757 on 1 procs for 1000 steps with 8000 atoms Performance: 0.473 ns/day, 50.766 hours/ns, 5.472 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.12 | 182.12 | 182.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14579 | 0.14579 | 0.14579 | 0.0 | 0.08 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.45916 | 0.45916 | 0.45916 | 0.0 | 0.25 Other | | 0.03701 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53831e+06 ave 1.53831e+06 max 1.53831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538310 Ave neighs/atom = 192.28875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299126897381, Press = 11.3914128159144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58434.279 -58434.279 -58695.643 -58695.643 252.78137 252.78137 45244.052 45244.052 -605.09626 -605.09626 14000 -58431.342 -58431.342 -58694.179 -58694.179 254.2067 254.2067 45265.649 45265.649 -2513.3195 -2513.3195 Loop time of 182.951 on 1 procs for 1000 steps with 8000 atoms Performance: 0.472 ns/day, 50.820 hours/ns, 5.466 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.32 | 182.32 | 182.32 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.06 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.43623 | 0.43623 | 0.43623 | 0.0 | 0.24 Other | | 0.08986 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53642e+06 ave 1.53642e+06 max 1.53642e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536424 Ave neighs/atom = 192.05300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273788689016, Press = -2.03743487270571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58431.342 -58431.342 -58694.179 -58694.179 254.2067 254.2067 45265.649 45265.649 -2513.3195 -2513.3195 15000 -58435.026 -58435.026 -58696.844 -58696.844 253.22092 253.22092 45212.583 45212.583 2432.8385 2432.8385 Loop time of 186.267 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.741 hours/ns, 5.369 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.74 | 185.74 | 185.74 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088065 | 0.088065 | 0.088065 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.40437 | 0.40437 | 0.40437 | 0.0 | 0.22 Other | | 0.0373 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53593e+06 ave 1.53593e+06 max 1.53593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1535926 Ave neighs/atom = 191.99075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.258185629669, Press = 0.678466296640295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58435.026 -58435.026 -58696.844 -58696.844 253.22092 253.22092 45212.583 45212.583 2432.8385 2432.8385 16000 -58432.339 -58432.339 -58691.829 -58691.829 250.96967 250.96967 45241.416 45241.416 -115.18521 -115.18521 Loop time of 189.164 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.546 hours/ns, 5.286 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.62 | 188.62 | 188.62 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10831 | 0.10831 | 0.10831 | 0.0 | 0.06 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.35979 | 0.35979 | 0.35979 | 0.0 | 0.19 Other | | 0.07747 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53789e+06 ave 1.53789e+06 max 1.53789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537888 Ave neighs/atom = 192.23600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.355130843965, Press = 7.16653314066492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58432.339 -58432.339 -58691.829 -58691.829 250.96967 250.96967 45241.416 45241.416 -115.18521 -115.18521 17000 -58429.049 -58429.049 -58697.418 -58697.418 259.55624 259.55624 45260.636 45260.636 -2156.0826 -2156.0826 Loop time of 182.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.473 ns/day, 50.767 hours/ns, 5.472 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.22 | 182.22 | 182.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.37987 | 0.37987 | 0.37987 | 0.0 | 0.21 Other | | 0.03731 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53753e+06 ave 1.53753e+06 max 1.53753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537532 Ave neighs/atom = 192.19150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.358057962285, Press = -0.759819891717285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58429.049 -58429.049 -58697.418 -58697.418 259.55624 259.55624 45260.636 45260.636 -2156.0826 -2156.0826 18000 -58431.903 -58431.903 -58695.628 -58695.628 255.06484 255.06484 45210.83 45210.83 2722.9683 2722.9683 Loop time of 184.909 on 1 procs for 1000 steps with 8000 atoms Performance: 0.467 ns/day, 51.364 hours/ns, 5.408 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.4 | 184.4 | 184.4 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12827 | 0.12827 | 0.12827 | 0.0 | 0.07 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.34784 | 0.34784 | 0.34784 | 0.0 | 0.19 Other | | 0.037 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53599e+06 ave 1.53599e+06 max 1.53599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1535990 Ave neighs/atom = 191.99875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450042206707, Press = 0.735746630925693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58431.903 -58431.903 -58695.628 -58695.628 255.06484 255.06484 45210.83 45210.83 2722.9683 2722.9683 19000 -58430.702 -58430.702 -58693.865 -58693.865 254.52232 254.52232 45246.64 45246.64 -674.12172 -674.12172 Loop time of 191.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.450 ns/day, 53.297 hours/ns, 5.212 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.23 | 191.23 | 191.23 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.08 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.45406 | 0.45406 | 0.45406 | 0.0 | 0.24 Other | | 0.03799 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53779e+06 ave 1.53779e+06 max 1.53779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537794 Ave neighs/atom = 192.22425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.462312098653, Press = 8.50166319107924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58430.702 -58430.702 -58693.865 -58693.865 254.52232 254.52232 45246.64 45246.64 -674.12172 -674.12172 20000 -58435.999 -58435.999 -58695.552 -58695.552 251.02966 251.02966 45260.201 45260.201 -2165.3938 -2165.3938 Loop time of 187.414 on 1 procs for 1000 steps with 8000 atoms Performance: 0.461 ns/day, 52.060 hours/ns, 5.336 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.85 | 186.85 | 186.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085723 | 0.085723 | 0.085723 | 0.0 | 0.05 Output | 5.43e-05 | 5.43e-05 | 5.43e-05 | 0.0 | 0.00 Modify | 0.44051 | 0.44051 | 0.44051 | 0.0 | 0.24 Other | | 0.03726 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53669e+06 ave 1.53669e+06 max 1.53669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536694 Ave neighs/atom = 192.08675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.468981314978, Press = -1.0624069306468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58435.999 -58435.999 -58695.552 -58695.552 251.02966 251.02966 45260.201 45260.201 -2165.3938 -2165.3938 21000 -58430.303 -58430.303 -58692.268 -58692.268 253.36365 253.36365 45224.348 45224.348 1632.6386 1632.6386 Loop time of 177.402 on 1 procs for 1000 steps with 8000 atoms Performance: 0.487 ns/day, 49.278 hours/ns, 5.637 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.87 | 176.87 | 176.87 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085629 | 0.085629 | 0.085629 | 0.0 | 0.05 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.40378 | 0.40378 | 0.40378 | 0.0 | 0.23 Other | | 0.03767 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53634e+06 ave 1.53634e+06 max 1.53634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536342 Ave neighs/atom = 192.04275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.474568593914, Press = 1.42799093286278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58430.303 -58430.303 -58692.268 -58692.268 253.36365 253.36365 45224.348 45224.348 1632.6386 1632.6386 22000 -58425.358 -58425.358 -58691.739 -58691.739 257.63391 257.63391 45247.254 45247.254 -489.61943 -489.61943 Loop time of 162.594 on 1 procs for 1000 steps with 8000 atoms Performance: 0.531 ns/day, 45.165 hours/ns, 6.150 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.07 | 162.07 | 162.07 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086228 | 0.086228 | 0.086228 | 0.0 | 0.05 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.3959 | 0.3959 | 0.3959 | 0.0 | 0.24 Other | | 0.03762 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53814e+06 ave 1.53814e+06 max 1.53814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538142 Ave neighs/atom = 192.26775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.456047832418, Press = 2.91408306116433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58425.358 -58425.358 -58691.739 -58691.739 257.63391 257.63391 45247.254 45247.254 -489.61943 -489.61943 23000 -58433.725 -58433.725 -58695.31 -58695.31 252.99536 252.99536 45248.173 45248.173 -970.39093 -970.39093 Loop time of 168.445 on 1 procs for 1000 steps with 8000 atoms Performance: 0.513 ns/day, 46.790 hours/ns, 5.937 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.95 | 167.95 | 167.95 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.06 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.34878 | 0.34878 | 0.34878 | 0.0 | 0.21 Other | | 0.03736 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53699e+06 ave 1.53699e+06 max 1.53699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536992 Ave neighs/atom = 192.12400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.488573561066, Press = 0.109199861882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58433.725 -58433.725 -58695.31 -58695.31 252.99536 252.99536 45248.173 45248.173 -970.39093 -970.39093 24000 -58431.682 -58431.682 -58693.284 -58693.284 253.01129 253.01129 45200.03 45200.03 3908.5902 3908.5902 Loop time of 161.246 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.791 hours/ns, 6.202 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.76 | 160.76 | 160.76 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087108 | 0.087108 | 0.087108 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.36649 | 0.36649 | 0.36649 | 0.0 | 0.23 Other | | 0.03726 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53686e+06 ave 1.53686e+06 max 1.53686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536860 Ave neighs/atom = 192.10750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.477844533056, Press = 0.884434731772316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58431.682 -58431.682 -58693.284 -58693.284 253.01129 253.01129 45200.03 45200.03 3908.5902 3908.5902 25000 -58439.946 -58439.946 -58697.681 -58697.681 249.27229 249.27229 45246.509 45246.509 -953.74433 -953.74433 Loop time of 160.796 on 1 procs for 1000 steps with 8000 atoms Performance: 0.537 ns/day, 44.665 hours/ns, 6.219 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.34 | 160.34 | 160.34 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085472 | 0.085472 | 0.085472 | 0.0 | 0.05 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.32978 | 0.32978 | 0.32978 | 0.0 | 0.21 Other | | 0.03704 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53931e+06 ave 1.53931e+06 max 1.53931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539314 Ave neighs/atom = 192.41425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.419187432887, Press = 5.13325056936679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58439.946 -58439.946 -58697.681 -58697.681 249.27229 249.27229 45246.509 45246.509 -953.74433 -953.74433 26000 -58434.277 -58434.277 -58697.713 -58697.713 254.78536 254.78536 45254.14 45254.14 -1691.6636 -1691.6636 Loop time of 163.821 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.506 hours/ns, 6.104 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.31 | 163.31 | 163.31 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086092 | 0.086092 | 0.086092 | 0.0 | 0.05 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.38265 | 0.38265 | 0.38265 | 0.0 | 0.23 Other | | 0.03727 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53643e+06 ave 1.53643e+06 max 1.53643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536434 Ave neighs/atom = 192.05425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.41002276198, Press = -0.566168104995053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.277 -58434.277 -58697.713 -58697.713 254.78536 254.78536 45254.14 45254.14 -1691.6636 -1691.6636 27000 -58432.42 -58432.42 -58695.346 -58695.346 254.29173 254.29173 45222.009 45222.009 1619.0783 1619.0783 Loop time of 161.716 on 1 procs for 1000 steps with 8000 atoms Performance: 0.534 ns/day, 44.921 hours/ns, 6.184 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.25 | 161.25 | 161.25 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085981 | 0.085981 | 0.085981 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.34148 | 0.34148 | 0.34148 | 0.0 | 0.21 Other | | 0.03739 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53579e+06 ave 1.53579e+06 max 1.53579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1535792 Ave neighs/atom = 191.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410028938097, Press = 1.06728734552014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58432.42 -58432.42 -58695.346 -58695.346 254.29173 254.29173 45222.009 45222.009 1619.0783 1619.0783 28000 -58432.712 -58432.712 -58692.751 -58692.751 251.50032 251.50032 45242.643 45242.643 -235.40947 -235.40947 Loop time of 154.423 on 1 procs for 1000 steps with 8000 atoms Performance: 0.560 ns/day, 42.895 hours/ns, 6.476 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.96 | 153.96 | 153.96 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085715 | 0.085715 | 0.085715 | 0.0 | 0.06 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.3436 | 0.3436 | 0.3436 | 0.0 | 0.22 Other | | 0.03708 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53724e+06 ave 1.53724e+06 max 1.53724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537238 Ave neighs/atom = 192.15475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.446738131077, Press = 2.57926184330112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58432.712 -58432.712 -58692.751 -58692.751 251.50032 251.50032 45242.643 45242.643 -235.40947 -235.40947 29000 -58434.81 -58434.81 -58692.767 -58692.767 249.48681 249.48681 45252.404 45252.404 -1236.9469 -1236.9469 Loop time of 147.902 on 1 procs for 1000 steps with 8000 atoms Performance: 0.584 ns/day, 41.084 hours/ns, 6.761 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.47 | 147.47 | 147.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084405 | 0.084405 | 0.084405 | 0.0 | 0.06 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.31383 | 0.31383 | 0.31383 | 0.0 | 0.21 Other | | 0.03651 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53656e+06 ave 1.53656e+06 max 1.53656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536558 Ave neighs/atom = 192.06975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.462860541546, Press = -0.272053982546221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58434.81 -58434.81 -58692.767 -58692.767 249.48681 249.48681 45252.404 45252.404 -1236.9469 -1236.9469 30000 -58429.409 -58429.409 -58692.826 -58692.826 254.76725 254.76725 45199.637 45199.637 4044.1653 4044.1653 Loop time of 148.421 on 1 procs for 1000 steps with 8000 atoms Performance: 0.582 ns/day, 41.228 hours/ns, 6.738 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.98 | 147.98 | 147.98 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08445 | 0.08445 | 0.08445 | 0.0 | 0.06 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.316 | 0.316 | 0.316 | 0.0 | 0.21 Other | | 0.03691 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53695e+06 ave 1.53695e+06 max 1.53695e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536950 Ave neighs/atom = 192.11875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.480859977413, Press = 0.718620464819252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58429.409 -58429.409 -58692.826 -58692.826 254.76725 254.76725 45199.637 45199.637 4044.1653 4044.1653 31000 -58434.318 -58434.318 -58694.163 -58694.163 251.31262 251.31262 45251.475 45251.475 -1123.3264 -1123.3264 Loop time of 147.577 on 1 procs for 1000 steps with 8000 atoms Performance: 0.585 ns/day, 40.994 hours/ns, 6.776 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.14 | 147.14 | 147.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084575 | 0.084575 | 0.084575 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.31642 | 0.31642 | 0.31642 | 0.0 | 0.21 Other | | 0.03651 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53917e+06 ave 1.53917e+06 max 1.53917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539170 Ave neighs/atom = 192.39625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.473975661078, Press = 4.23664078977346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58434.318 -58434.318 -58694.163 -58694.163 251.31262 251.31262 45251.475 45251.475 -1123.3264 -1123.3264 32000 -58432.98 -58432.98 -58695.356 -58695.356 253.76079 253.76079 45252.919 45252.919 -1336.5664 -1336.5664 Loop time of 147.321 on 1 procs for 1000 steps with 8000 atoms Performance: 0.586 ns/day, 40.922 hours/ns, 6.788 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.89 | 146.89 | 146.89 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084525 | 0.084525 | 0.084525 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.31338 | 0.31338 | 0.31338 | 0.0 | 0.21 Other | | 0.03625 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53688e+06 ave 1.53688e+06 max 1.53688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536878 Ave neighs/atom = 192.10975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.459375288671, Press = -0.185795039944491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58432.98 -58432.98 -58695.356 -58695.356 253.76079 253.76079 45252.919 45252.919 -1336.5664 -1336.5664 33000 -58430.93 -58430.93 -58694.082 -58694.082 254.51074 254.51074 45225.752 45225.752 1327.5588 1327.5588 Loop time of 147.944 on 1 procs for 1000 steps with 8000 atoms Performance: 0.584 ns/day, 41.095 hours/ns, 6.759 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.51 | 147.51 | 147.51 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084757 | 0.084757 | 0.084757 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.3137 | 0.3137 | 0.3137 | 0.0 | 0.21 Other | | 0.03644 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53647e+06 ave 1.53647e+06 max 1.53647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536466 Ave neighs/atom = 192.05825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.40698704876, Press = 0.979324786590193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58430.93 -58430.93 -58694.082 -58694.082 254.51074 254.51074 45225.752 45225.752 1327.5588 1327.5588 34000 -58434.587 -58434.587 -58697.319 -58697.319 254.10478 254.10478 45245.007 45245.007 -599.2915 -599.2915 Loop time of 148.368 on 1 procs for 1000 steps with 8000 atoms Performance: 0.582 ns/day, 41.213 hours/ns, 6.740 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.93 | 147.93 | 147.93 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084911 | 0.084911 | 0.084911 | 0.0 | 0.06 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.31512 | 0.31512 | 0.31512 | 0.0 | 0.21 Other | | 0.03646 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53736e+06 ave 1.53736e+06 max 1.53736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537358 Ave neighs/atom = 192.16975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.400821900192, Press = 2.01586122109093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58434.587 -58434.587 -58697.319 -58697.319 254.10478 254.10478 45245.007 45245.007 -599.2915 -599.2915 35000 -58427.399 -58427.399 -58690.107 -58690.107 254.08192 254.08192 45255.22 45255.22 -1161.5879 -1161.5879 Loop time of 152.406 on 1 procs for 1000 steps with 8000 atoms Performance: 0.567 ns/day, 42.335 hours/ns, 6.561 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.97 | 151.97 | 151.97 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085035 | 0.085035 | 0.085035 | 0.0 | 0.06 Output | 5.09e-05 | 5.09e-05 | 5.09e-05 | 0.0 | 0.00 Modify | 0.31512 | 0.31512 | 0.31512 | 0.0 | 0.21 Other | | 0.03672 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53630e+06 ave 1.5363e+06 max 1.5363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536298 Ave neighs/atom = 192.03725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394289049375, Press = -0.42341684275249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58427.399 -58427.399 -58690.107 -58690.107 254.08192 254.08192 45255.22 45255.22 -1161.5879 -1161.5879 36000 -58430.34 -58430.34 -58690.925 -58690.925 252.02789 252.02789 45213.916 45213.916 2742.7367 2742.7367 Loop time of 195.799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.441 ns/day, 54.389 hours/ns, 5.107 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.18 | 195.18 | 195.18 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.07 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.38883 | 0.38883 | 0.38883 | 0.0 | 0.20 Other | | 0.1029 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53672e+06 ave 1.53672e+06 max 1.53672e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536722 Ave neighs/atom = 192.09025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.374284898508, Press = 1.06699040857254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58430.34 -58430.34 -58690.925 -58690.925 252.02789 252.02789 45213.916 45213.916 2742.7367 2742.7367 37000 -58438.127 -58438.127 -58697.286 -58697.286 250.64841 250.64841 45251.05 45251.05 -1408.0105 -1408.0105 Loop time of 199.959 on 1 procs for 1000 steps with 8000 atoms Performance: 0.432 ns/day, 55.544 hours/ns, 5.001 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.29 | 199.29 | 199.29 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12663 | 0.12663 | 0.12663 | 0.0 | 0.06 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.50828 | 0.50828 | 0.50828 | 0.0 | 0.25 Other | | 0.038 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53887e+06 ave 1.53887e+06 max 1.53887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538866 Ave neighs/atom = 192.35825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.345994714592, Press = 2.37424780148831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58438.127 -58438.127 -58697.286 -58697.286 250.64841 250.64841 45251.05 45251.05 -1408.0105 -1408.0105 38000 -58432.242 -58432.242 -58695.649 -58695.649 254.7579 254.7579 45253.598 45253.598 -1414.3564 -1414.3564 Loop time of 204.152 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.709 hours/ns, 4.898 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.61 | 203.61 | 203.61 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.3635 | 0.3635 | 0.3635 | 0.0 | 0.18 Other | | 0.06897 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53626e+06 ave 1.53626e+06 max 1.53626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536264 Ave neighs/atom = 192.03300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.300489322176, Press = -0.664543528863885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58432.242 -58432.242 -58695.649 -58695.649 254.7579 254.7579 45253.598 45253.598 -1414.3564 -1414.3564 39000 -58437.327 -58437.327 -58698.839 -58698.839 252.92422 252.92422 45213.356 45213.356 2266.6972 2266.6972 Loop time of 207.565 on 1 procs for 1000 steps with 8000 atoms Performance: 0.416 ns/day, 57.657 hours/ns, 4.818 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.96 | 206.96 | 206.96 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086826 | 0.086826 | 0.086826 | 0.0 | 0.04 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.47545 | 0.47545 | 0.47545 | 0.0 | 0.23 Other | | 0.03814 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53626e+06 ave 1.53626e+06 max 1.53626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536256 Ave neighs/atom = 192.03200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.289660926512, Press = 1.04218997290578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58437.327 -58437.327 -58698.839 -58698.839 252.92422 252.92422 45213.356 45213.356 2266.6972 2266.6972 40000 -58429.801 -58429.801 -58694.23 -58694.23 255.74611 255.74611 45251.73 45251.73 -1145.9231 -1145.9231 Loop time of 194.131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.445 ns/day, 53.925 hours/ns, 5.151 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.62 | 193.62 | 193.62 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.34327 | 0.34327 | 0.34327 | 0.0 | 0.18 Other | | 0.05759 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53784e+06 ave 1.53784e+06 max 1.53784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1537836 Ave neighs/atom = 192.22950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.257560546011, Press = 1.72899210194221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58429.801 -58429.801 -58694.23 -58694.23 255.74611 255.74611 45251.73 45251.73 -1145.9231 -1145.9231 41000 -58430.572 -58430.572 -58696.198 -58696.198 256.90391 256.90391 45246.782 45246.782 -768.66633 -768.66633 Loop time of 201.195 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 55.887 hours/ns, 4.970 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.54 | 200.54 | 200.54 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.06 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.46349 | 0.46349 | 0.46349 | 0.0 | 0.23 Other | | 0.0774 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53651e+06 ave 1.53651e+06 max 1.53651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536506 Ave neighs/atom = 192.06325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45239.5350381886 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0