# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639085099101067*${_u_distance} variable latticeconst_converted equal 3.639085099101067*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908509910107 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000468969 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48192.1869268995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.1869268995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.1869268995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12991.271 -12991.271 -13132.465 -13132.465 273.15 273.15 48192.187 48192.187 3129.3992 3129.3992 1000 -12840.245 -12840.245 -12984.973 -12984.973 279.98606 279.98606 48589.751 48589.751 1207.1936 1207.1936 Loop time of 61.2695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.019 hours/ns, 16.321 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.772 | 60.772 | 60.772 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28476 | 0.28476 | 0.28476 | 0.0 | 0.46 Other | | 0.06329 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12840.245 -12840.245 -12984.973 -12984.973 279.98606 279.98606 48589.751 48589.751 1207.1936 1207.1936 2000 -12851.339 -12851.339 -12985.979 -12985.979 260.47006 260.47006 48647.438 48647.438 -973.36705 -973.36705 Loop time of 71.1417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.762 hours/ns, 14.056 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.531 | 70.531 | 70.531 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16898 | 0.16898 | 0.16898 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39617 | 0.39617 | 0.39617 | 0.0 | 0.56 Other | | 0.04502 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27911e+06 ave 1.27911e+06 max 1.27911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279112 Ave neighs/atom = 319.778 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12851.339 -12851.339 -12985.979 -12985.979 260.47006 260.47006 48647.438 48647.438 -973.36705 -973.36705 3000 -12846.348 -12846.348 -12982.39 -12982.39 263.18311 263.18311 48598.335 48598.335 722.21988 722.21988 Loop time of 78.5437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.818 hours/ns, 12.732 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.924 | 77.924 | 77.924 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17174 | 0.17174 | 0.17174 | 0.0 | 0.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.40483 | 0.40483 | 0.40483 | 0.0 | 0.52 Other | | 0.04324 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27906e+06 ave 1.27906e+06 max 1.27906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279064 Ave neighs/atom = 319.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12846.348 -12846.348 -12982.39 -12982.39 263.18311 263.18311 48598.335 48598.335 722.21988 722.21988 4000 -12848.092 -12848.092 -12994.893 -12994.893 283.99632 283.99632 48585.367 48585.367 427.29598 427.29598 Loop time of 83.4548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.182 hours/ns, 11.983 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.666 | 82.666 | 82.666 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16989 | 0.16989 | 0.16989 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53493 | 0.53493 | 0.53493 | 0.0 | 0.64 Other | | 0.08362 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278982 Ave neighs/atom = 319.745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12848.092 -12848.092 -12994.893 -12994.893 283.99632 283.99632 48585.367 48585.367 427.29598 427.29598 5000 -12849.247 -12849.247 -12993.767 -12993.767 279.58391 279.58391 48638.214 48638.214 -799.13578 -799.13578 Loop time of 84.0833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.356 hours/ns, 11.893 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.483 | 83.483 | 83.483 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17934 | 0.17934 | 0.17934 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3577 | 0.3577 | 0.3577 | 0.0 | 0.43 Other | | 0.0634 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2794e+06 ave 1.2794e+06 max 1.2794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279402 Ave neighs/atom = 319.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 268.271624994903, Press = 347.054206705481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12849.247 -12849.247 -12993.767 -12993.767 279.58391 279.58391 48638.214 48638.214 -799.13578 -799.13578 6000 -12845.492 -12845.492 -12986.511 -12986.511 272.81025 272.81025 48652.63 48652.63 -1051.1462 -1051.1462 Loop time of 80.0955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.249 hours/ns, 12.485 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.387 | 79.387 | 79.387 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23938 | 0.23938 | 0.23938 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40565 | 0.40565 | 0.40565 | 0.0 | 0.51 Other | | 0.06354 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27921e+06 ave 1.27921e+06 max 1.27921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279208 Ave neighs/atom = 319.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.574434305656, Press = -21.1735166002803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12845.492 -12845.492 -12986.511 -12986.511 272.81025 272.81025 48652.63 48652.63 -1051.1462 -1051.1462 7000 -12850.303 -12850.303 -12989.258 -12989.258 268.81778 268.81778 48583.664 48583.664 801.89045 801.89045 Loop time of 82.3985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.888 hours/ns, 12.136 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.636 | 81.636 | 81.636 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22941 | 0.22941 | 0.22941 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47013 | 0.47013 | 0.47013 | 0.0 | 0.57 Other | | 0.06342 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.279e+06 ave 1.279e+06 max 1.279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278996 Ave neighs/atom = 319.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.932163915305, Press = 19.969251238092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12850.303 -12850.303 -12989.258 -12989.258 268.81778 268.81778 48583.664 48583.664 801.89045 801.89045 8000 -12846.312 -12846.312 -12987.525 -12987.525 273.18514 273.18514 48553.44 48553.44 1835.6771 1835.6771 Loop time of 74.4065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.668 hours/ns, 13.440 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.607 | 73.607 | 73.607 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25191 | 0.25191 | 0.25191 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45371 | 0.45371 | 0.45371 | 0.0 | 0.61 Other | | 0.09384 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27919e+06 ave 1.27919e+06 max 1.27919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279188 Ave neighs/atom = 319.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.908367604138, Press = 2.0409840595231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12846.312 -12846.312 -12987.525 -12987.525 273.18514 273.18514 48553.44 48553.44 1835.6771 1835.6771 9000 -12846.526 -12846.526 -12988.071 -12988.071 273.82843 273.82843 48596.196 48596.196 429.98818 429.98818 Loop time of 77.7484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.597 hours/ns, 12.862 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.862 | 76.862 | 76.862 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25142 | 0.25142 | 0.25142 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.57107 | 0.57107 | 0.57107 | 0.0 | 0.73 Other | | 0.06351 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27917e+06 ave 1.27917e+06 max 1.27917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279174 Ave neighs/atom = 319.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.864125590269, Press = -1.59351603995075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12846.526 -12846.526 -12988.071 -12988.071 273.82843 273.82843 48596.196 48596.196 429.98818 429.98818 10000 -12848.651 -12848.651 -12989.32 -12989.32 272.13285 272.13285 48637.309 48637.309 -711.61685 -711.61685 Loop time of 79.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.054 hours/ns, 12.595 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.598 | 78.598 | 78.598 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20953 | 0.20953 | 0.20953 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52221 | 0.52221 | 0.52221 | 0.0 | 0.66 Other | | 0.06381 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27935e+06 ave 1.27935e+06 max 1.27935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279346 Ave neighs/atom = 319.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.041803588703, Press = -1.46947302832763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12848.651 -12848.651 -12989.32 -12989.32 272.13285 272.13285 48637.309 48637.309 -711.61685 -711.61685 11000 -12847.388 -12847.388 -12989.22 -12989.22 274.384 274.384 48597.607 48597.607 471.03456 471.03456 Loop time of 79.7413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.150 hours/ns, 12.541 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.932 | 78.932 | 78.932 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25016 | 0.25016 | 0.25016 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45125 | 0.45125 | 0.45125 | 0.0 | 0.57 Other | | 0.1079 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27904e+06 ave 1.27904e+06 max 1.27904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279044 Ave neighs/atom = 319.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.07626139316, Press = 6.06624565026683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12847.388 -12847.388 -12989.22 -12989.22 274.384 274.384 48597.607 48597.607 471.03456 471.03456 12000 -12848.527 -12848.527 -12989.627 -12989.627 272.96694 272.96694 48568.263 48568.263 1271.6089 1271.6089 Loop time of 78.8417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.900 hours/ns, 12.684 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.027 | 78.027 | 78.027 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25949 | 0.25949 | 0.25949 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4521 | 0.4521 | 0.4521 | 0.0 | 0.57 Other | | 0.1034 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27913e+06 ave 1.27913e+06 max 1.27913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279126 Ave neighs/atom = 319.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.021490959265, Press = -1.09436782192263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12848.527 -12848.527 -12989.627 -12989.627 272.96694 272.96694 48568.263 48568.263 1271.6089 1271.6089 13000 -12844.552 -12844.552 -12986.191 -12986.191 274.0114 274.0114 48539.719 48539.719 2446.8304 2446.8304 Loop time of 79.2003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.000 hours/ns, 12.626 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.546 | 78.546 | 78.546 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20998 | 0.20998 | 0.20998 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38118 | 0.38118 | 0.38118 | 0.0 | 0.48 Other | | 0.06335 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27923e+06 ave 1.27923e+06 max 1.27923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279230 Ave neighs/atom = 319.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.093674618014, Press = -6.1882073623251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12844.552 -12844.552 -12986.191 -12986.191 274.0114 274.0114 48539.719 48539.719 2446.8304 2446.8304 14000 -12848.786 -12848.786 -12987.82 -12987.82 268.96958 268.96958 48598.527 48598.527 583.02915 583.02915 Loop time of 75.8796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.078 hours/ns, 13.179 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.225 | 75.225 | 75.225 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4618 | 0.4618 | 0.4618 | 0.0 | 0.61 Other | | 0.04331 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27922e+06 ave 1.27922e+06 max 1.27922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279224 Ave neighs/atom = 319.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.206892541494, Press = -1.01270770326209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12848.786 -12848.786 -12987.82 -12987.82 268.96958 268.96958 48598.527 48598.527 583.02915 583.02915 15000 -12848.512 -12848.512 -12988.523 -12988.523 270.86089 270.86089 48627.267 48627.267 -315.73555 -315.73555 Loop time of 74.4551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.682 hours/ns, 13.431 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.707 | 73.707 | 73.707 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47442 | 0.47442 | 0.47442 | 0.0 | 0.64 Other | | 0.1039 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27905e+06 ave 1.27905e+06 max 1.27905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279052 Ave neighs/atom = 319.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.238054726485, Press = -1.02303515967054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12848.512 -12848.512 -12988.523 -12988.523 270.86089 270.86089 48627.267 48627.267 -315.73555 -315.73555 16000 -12847.895 -12847.895 -12987.493 -12987.493 270.06175 270.06175 48611.315 48611.315 17.842106 17.842106 Loop time of 70.5204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.225 ns/day, 19.589 hours/ns, 14.180 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.857 | 69.857 | 69.857 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.46092 | 0.46092 | 0.46092 | 0.0 | 0.65 Other | | 0.06344 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279022 Ave neighs/atom = 319.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.233840809514, Press = 0.687034971769517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12847.895 -12847.895 -12987.493 -12987.493 270.06175 270.06175 48611.315 48611.315 17.842106 17.842106 17000 -12845.263 -12845.263 -12989.517 -12989.517 279.06938 279.06938 48634.551 48634.551 -526.02228 -526.02228 Loop time of 69.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.423 hours/ns, 14.302 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.397 | 69.397 | 69.397 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3513 | 0.3513 | 0.3513 | 0.0 | 0.50 Other | | 0.02368 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27916e+06 ave 1.27916e+06 max 1.27916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279158 Ave neighs/atom = 319.789 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.281965038571, Press = 0.416669631928237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12845.263 -12845.263 -12989.517 -12989.517 279.06938 279.06938 48634.551 48634.551 -526.02228 -526.02228 18000 -12844.806 -12844.806 -12986.124 -12986.124 273.39066 273.39066 48682.001 48682.001 -1791.9158 -1791.9158 Loop time of 69.863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.406 hours/ns, 14.314 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.188 | 69.188 | 69.188 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23002 | 0.23002 | 0.23002 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36141 | 0.36141 | 0.36141 | 0.0 | 0.52 Other | | 0.08364 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27916e+06 ave 1.27916e+06 max 1.27916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279162 Ave neighs/atom = 319.791 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.353967984407, Press = 2.04563131668455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12844.806 -12844.806 -12986.124 -12986.124 273.39066 273.39066 48682.001 48682.001 -1791.9158 -1791.9158 19000 -12851.148 -12851.148 -12988.974 -12988.974 266.63215 266.63215 48634.559 48634.559 -718.22899 -718.22899 Loop time of 63.0012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.500 hours/ns, 15.873 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.491 | 62.491 | 62.491 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 0.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.35731 | 0.35731 | 0.35731 | 0.0 | 0.57 Other | | 0.04348 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27876e+06 ave 1.27876e+06 max 1.27876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278764 Ave neighs/atom = 319.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.351620157254, Press = 2.3223070034186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12851.148 -12851.148 -12988.974 -12988.974 266.63215 266.63215 48634.559 48634.559 -718.22899 -718.22899 20000 -12848.669 -12848.669 -12990.849 -12990.849 275.05752 275.05752 48574.095 48574.095 904.02789 904.02789 Loop time of 65.0637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.073 hours/ns, 15.370 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.475 | 64.475 | 64.475 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.372 | 0.372 | 0.372 | 0.0 | 0.57 Other | | 0.0635 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279022 Ave neighs/atom = 319.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.273672895594, Press = 3.17122715755128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12848.669 -12848.669 -12990.849 -12990.849 275.05752 275.05752 48574.095 48574.095 904.02789 904.02789 21000 -12848.368 -12848.368 -12988.156 -12988.156 270.42902 270.42902 48575.94 48575.94 880.31408 880.31408 Loop time of 68.8144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.115 hours/ns, 14.532 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.15 | 68.15 | 68.15 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49191 | 0.49191 | 0.49191 | 0.0 | 0.71 Other | | 0.06338 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27926e+06 ave 1.27926e+06 max 1.27926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279258 Ave neighs/atom = 319.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.195095429995, Press = 1.00995296906054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12848.368 -12848.368 -12988.156 -12988.156 270.42902 270.42902 48575.94 48575.94 880.31408 880.31408 22000 -12845.168 -12845.168 -12989.27 -12989.27 278.77554 278.77554 48595.037 48595.037 590.83991 590.83991 Loop time of 66.3659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.435 hours/ns, 15.068 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.743 | 65.743 | 65.743 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44089 | 0.44089 | 0.44089 | 0.0 | 0.66 Other | | 0.05332 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27922e+06 ave 1.27922e+06 max 1.27922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279218 Ave neighs/atom = 319.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.191249524928, Press = -2.01592244926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12845.168 -12845.168 -12989.27 -12989.27 278.77554 278.77554 48595.037 48595.037 590.83991 590.83991 23000 -12848.608 -12848.608 -12988.799 -12988.799 271.20945 271.20945 48646.747 48646.747 -1132.8981 -1132.8981 Loop time of 63.1872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.552 hours/ns, 15.826 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.762 | 62.762 | 62.762 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10938 | 0.10938 | 0.10938 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29235 | 0.29235 | 0.29235 | 0.0 | 0.46 Other | | 0.02352 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27906e+06 ave 1.27906e+06 max 1.27906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279060 Ave neighs/atom = 319.765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.136153243454, Press = -1.22266426424282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12848.608 -12848.608 -12988.799 -12988.799 271.20945 271.20945 48646.747 48646.747 -1132.8981 -1132.8981 24000 -12843.066 -12843.066 -12986.721 -12986.721 277.91022 277.91022 48669.299 48669.299 -1440.8464 -1440.8464 Loop time of 67.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.712 hours/ns, 14.845 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.625 | 66.625 | 66.625 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099099 | 0.099099 | 0.099099 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.61407 | 0.61407 | 0.61407 | 0.0 | 0.91 Other | | 0.02373 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27911e+06 ave 1.27911e+06 max 1.27911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279110 Ave neighs/atom = 319.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.157424716546, Press = 0.632936718912177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12843.066 -12843.066 -12986.721 -12986.721 277.91022 277.91022 48669.299 48669.299 -1440.8464 -1440.8464 25000 -12848.515 -12848.515 -12988.907 -12988.907 271.59809 271.59809 48619.074 48619.074 -146.74714 -146.74714 Loop time of 69.4642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.296 hours/ns, 14.396 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.852 | 68.852 | 68.852 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25927 | 0.25927 | 0.25927 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30987 | 0.30987 | 0.30987 | 0.0 | 0.45 Other | | 0.04349 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278986 Ave neighs/atom = 319.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.274172524271, Press = 1.8791824794762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12848.515 -12848.515 -12988.907 -12988.907 271.59809 271.59809 48619.074 48619.074 -146.74714 -146.74714 26000 -12844.734 -12844.734 -12987.987 -12987.987 277.13175 277.13175 48615.075 48615.075 111.42065 111.42065 Loop time of 66.1143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.365 hours/ns, 15.125 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.49 | 65.49 | 65.49 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20947 | 0.20947 | 0.20947 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36116 | 0.36116 | 0.36116 | 0.0 | 0.55 Other | | 0.05345 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278986 Ave neighs/atom = 319.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.271317873942, Press = 1.23285782000141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12844.734 -12844.734 -12987.987 -12987.987 277.13175 277.13175 48615.075 48615.075 111.42065 111.42065 27000 -12845.632 -12845.632 -12987.81 -12987.81 275.05187 275.05187 48608.328 48608.328 325.37319 325.37319 Loop time of 64.1705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.825 hours/ns, 15.583 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.616 | 63.616 | 63.616 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1291 | 0.1291 | 0.1291 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33158 | 0.33158 | 0.33158 | 0.0 | 0.52 Other | | 0.09355 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27907e+06 ave 1.27907e+06 max 1.27907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279070 Ave neighs/atom = 319.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.280818149028, Press = 0.906210157079098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12845.632 -12845.632 -12987.81 -12987.81 275.05187 275.05187 48608.328 48608.328 325.37319 325.37319 28000 -12848.299 -12848.299 -12989.702 -12989.702 273.55299 273.55299 48590.958 48590.958 591.34296 591.34296 Loop time of 61.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.220 hours/ns, 16.131 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.47 | 61.47 | 61.47 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31 | 0.31 | 0.31 | 0.0 | 0.50 Other | | 0.06322 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27911e+06 ave 1.27911e+06 max 1.27911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279106 Ave neighs/atom = 319.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.340189970972, Press = -0.419148904118121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12848.299 -12848.299 -12989.702 -12989.702 273.55299 273.55299 48590.958 48590.958 591.34296 591.34296 29000 -12842.506 -12842.506 -12988.012 -12988.012 281.49111 281.49111 48628.45 48628.45 -338.85449 -338.85449 Loop time of 61.6595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.128 hours/ns, 16.218 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.214 | 61.214 | 61.214 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089814 | 0.089814 | 0.089814 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29172 | 0.29172 | 0.29172 | 0.0 | 0.47 Other | | 0.06353 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27923e+06 ave 1.27923e+06 max 1.27923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279232 Ave neighs/atom = 319.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.386315322155, Press = -1.36177125644126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12842.506 -12842.506 -12988.012 -12988.012 281.49111 281.49111 48628.45 48628.45 -338.85449 -338.85449 30000 -12849.117 -12849.117 -12991.284 -12991.284 275.03178 275.03178 48643.473 48643.473 -1022.3605 -1022.3605 Loop time of 61.2789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.022 hours/ns, 16.319 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.747 | 60.747 | 60.747 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13784 | 0.13784 | 0.13784 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35071 | 0.35071 | 0.35071 | 0.0 | 0.57 Other | | 0.0435 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27914e+06 ave 1.27914e+06 max 1.27914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279144 Ave neighs/atom = 319.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.416109011423, Press = -0.61051897949698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12849.117 -12849.117 -12991.284 -12991.284 275.03178 275.03178 48643.473 48643.473 -1022.3605 -1022.3605 31000 -12847.917 -12847.917 -12987.941 -12987.941 270.88529 270.88529 48672.092 48672.092 -1748.7087 -1748.7087 Loop time of 62.6344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.398 hours/ns, 15.966 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.085 | 62.085 | 62.085 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089167 | 0.089167 | 0.089167 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43655 | 0.43655 | 0.43655 | 0.0 | 0.70 Other | | 0.0235 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27923e+06 ave 1.27923e+06 max 1.27923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279228 Ave neighs/atom = 319.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.416402542169, Press = 0.658763773146099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12847.917 -12847.917 -12987.941 -12987.941 270.88529 270.88529 48672.092 48672.092 -1748.7087 -1748.7087 32000 -12850.174 -12850.174 -12988.73 -12988.73 268.04523 268.04523 48600.772 48600.772 184.61951 184.61951 Loop time of 57.9259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.091 hours/ns, 17.263 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.362 | 57.362 | 57.362 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088882 | 0.088882 | 0.088882 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43147 | 0.43147 | 0.43147 | 0.0 | 0.74 Other | | 0.04332 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27906e+06 ave 1.27906e+06 max 1.27906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279056 Ave neighs/atom = 319.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.409365021875, Press = 1.24758805692431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12850.174 -12850.174 -12988.73 -12988.73 268.04523 268.04523 48600.772 48600.772 184.61951 184.61951 33000 -12847.394 -12847.394 -12987.446 -12987.446 270.94098 270.94098 48608.285 48608.285 182.08164 182.08164 Loop time of 56.8233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.784 hours/ns, 17.598 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.302 | 56.302 | 56.302 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30908 | 0.30908 | 0.30908 | 0.0 | 0.54 Other | | 0.04314 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27925e+06 ave 1.27925e+06 max 1.27925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279248 Ave neighs/atom = 319.812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.379231284954, Press = 0.101570907502323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12847.394 -12847.394 -12987.446 -12987.446 270.94098 270.94098 48608.285 48608.285 182.08164 182.08164 34000 -12845.78 -12845.78 -12987.022 -12987.022 273.24355 273.24355 48654.99 48654.99 -1085.2945 -1085.2945 Loop time of 63.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.746 hours/ns, 15.653 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.207 | 63.207 | 63.207 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16802 | 0.16802 | 0.16802 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44656 | 0.44656 | 0.44656 | 0.0 | 0.70 Other | | 0.06318 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27916e+06 ave 1.27916e+06 max 1.27916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279160 Ave neighs/atom = 319.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.351721227933, Press = -0.0731743988275425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12845.78 -12845.78 -12987.022 -12987.022 273.24355 273.24355 48654.99 48654.99 -1085.2945 -1085.2945 35000 -12851.343 -12851.343 -12990.544 -12990.544 269.29439 269.29439 48655.174 48655.174 -1454.3596 -1454.3596 Loop time of 59.4472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.513 hours/ns, 16.822 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.873 | 58.873 | 58.873 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42088 | 0.42088 | 0.42088 | 0.0 | 0.71 Other | | 0.04344 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278956 Ave neighs/atom = 319.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.349193810223, Press = 1.81584855417851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12851.343 -12851.343 -12990.544 -12990.544 269.29439 269.29439 48655.174 48655.174 -1454.3596 -1454.3596 36000 -12847.588 -12847.588 -12988.699 -12988.699 272.98982 272.98982 48592.989 48592.989 516.75398 516.75398 Loop time of 56.3641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.657 hours/ns, 17.742 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.925 | 55.925 | 55.925 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087728 | 0.087728 | 0.087728 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28843 | 0.28843 | 0.28843 | 0.0 | 0.51 Other | | 0.06306 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27908e+06 ave 1.27908e+06 max 1.27908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279080 Ave neighs/atom = 319.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.282715845627, Press = 2.20673701008519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12847.588 -12847.588 -12988.699 -12988.699 272.98982 272.98982 48592.989 48592.989 516.75398 516.75398 37000 -12852.646 -12852.646 -12991.436 -12991.436 268.49862 268.49862 48555.032 48555.032 1525.9915 1525.9915 Loop time of 57.1129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.513 ns/day, 15.865 hours/ns, 17.509 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.629 | 56.629 | 56.629 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33226 | 0.33226 | 0.33226 | 0.0 | 0.58 Other | | 0.04373 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27918e+06 ave 1.27918e+06 max 1.27918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279178 Ave neighs/atom = 319.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.25164460944, Press = 1.18932734905956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12852.646 -12852.646 -12991.436 -12991.436 268.49862 268.49862 48555.032 48555.032 1525.9915 1525.9915 38000 -12847.605 -12847.605 -12987.94 -12987.94 271.48605 271.48605 48567.94 48567.94 1346.426 1346.426 Loop time of 57.4973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.971 hours/ns, 17.392 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.861 | 56.861 | 56.861 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18336 | 0.18336 | 0.18336 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36902 | 0.36902 | 0.36902 | 0.0 | 0.64 Other | | 0.08345 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27916e+06 ave 1.27916e+06 max 1.27916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279160 Ave neighs/atom = 319.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.240169624182, Press = 0.568447284125827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12847.605 -12847.605 -12987.94 -12987.94 271.48605 271.48605 48567.94 48567.94 1346.426 1346.426 39000 -12847.755 -12847.755 -12988.146 -12988.146 271.59477 271.59477 48592.007 48592.007 582.20095 582.20095 Loop time of 54.8405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.233 hours/ns, 18.235 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.351 | 54.351 | 54.351 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32874 | 0.32874 | 0.32874 | 0.0 | 0.60 Other | | 0.0434 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27913e+06 ave 1.27913e+06 max 1.27913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279134 Ave neighs/atom = 319.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.189186345366, Press = 0.607215755690394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12847.755 -12847.755 -12988.146 -12988.146 271.59477 271.59477 48592.007 48592.007 582.20095 582.20095 40000 -12850.968 -12850.968 -12988.921 -12988.921 266.88007 266.88007 48579.198 48579.198 993.93896 993.93896 Loop time of 57.4938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.971 hours/ns, 17.393 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.913 | 56.913 | 56.913 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40969 | 0.40969 | 0.40969 | 0.0 | 0.71 Other | | 0.02333 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27921e+06 ave 1.27921e+06 max 1.27921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279212 Ave neighs/atom = 319.803 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.166780569068, Press = 0.416987444362064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12850.968 -12850.968 -12988.921 -12988.921 266.88007 266.88007 48579.198 48579.198 993.93896 993.93896 41000 -12842.932 -12842.932 -12986.02 -12986.02 276.81323 276.81323 48586.741 48586.741 942.25053 942.25053 Loop time of 57.0189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.839 hours/ns, 17.538 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.34 | 56.34 | 56.34 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24868 | 0.24868 | 0.24868 | 0.0 | 0.44 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.3687 | 0.3687 | 0.3687 | 0.0 | 0.65 Other | | 0.06165 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27915e+06 ave 1.27915e+06 max 1.27915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279146 Ave neighs/atom = 319.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.168789235716, Press = -0.409781521844914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12842.932 -12842.932 -12986.02 -12986.02 276.81323 276.81323 48586.741 48586.741 942.25053 942.25053 42000 -12850.811 -12850.811 -12989.047 -12989.047 267.42548 267.42548 48596.028 48596.028 451.37015 451.37015 Loop time of 54.1212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.034 hours/ns, 18.477 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.58 | 53.58 | 53.58 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38933 | 0.38933 | 0.38933 | 0.0 | 0.72 Other | | 0.02312 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27915e+06 ave 1.27915e+06 max 1.27915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279148 Ave neighs/atom = 319.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.195998051274, Press = -0.391997018864175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12850.811 -12850.811 -12989.047 -12989.047 267.42548 267.42548 48596.028 48596.028 451.37015 451.37015 43000 -12847.422 -12847.422 -12990.106 -12990.106 276.0323 276.0323 48615.483 48615.483 -64.381252 -64.381252 Loop time of 53.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.885 hours/ns, 18.662 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.123 | 53.123 | 53.123 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2904 | 0.2904 | 0.2904 | 0.0 | 0.54 Other | | 0.04304 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27916e+06 ave 1.27916e+06 max 1.27916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279160 Ave neighs/atom = 319.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.198298185092, Press = -0.498584583065129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12847.422 -12847.422 -12990.106 -12990.106 276.0323 276.0323 48615.483 48615.483 -64.381252 -64.381252 44000 -12850.155 -12850.155 -12991.645 -12991.645 273.72122 273.72122 48625.035 48625.035 -499.00235 -499.00235 Loop time of 48.8155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.560 hours/ns, 20.485 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.434 | 48.434 | 48.434 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068516 | 0.068516 | 0.068516 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25003 | 0.25003 | 0.25003 | 0.0 | 0.51 Other | | 0.06333 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27919e+06 ave 1.27919e+06 max 1.27919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279188 Ave neighs/atom = 319.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.200508730188, Press = -1.0471097887682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12850.155 -12850.155 -12991.645 -12991.645 273.72122 273.72122 48625.035 48625.035 -499.00235 -499.00235 45000 -12845.181 -12845.181 -12988.949 -12988.949 278.13079 278.13079 48647.549 48647.549 -1026.2199 -1026.2199 Loop time of 47.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.175 hours/ns, 21.084 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.04 | 47.04 | 47.04 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10831 | 0.10831 | 0.10831 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25789 | 0.25789 | 0.25789 | 0.0 | 0.54 Other | | 0.02319 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27915e+06 ave 1.27915e+06 max 1.27915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279154 Ave neighs/atom = 319.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.214342422676, Press = 0.265673647959489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12845.181 -12845.181 -12988.949 -12988.949 278.13079 278.13079 48647.549 48647.549 -1026.2199 -1026.2199 46000 -12844.437 -12844.437 -12989 -12989 279.66713 279.66713 48641.773 48641.773 -758.91571 -758.91571 Loop time of 41.3478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.486 hours/ns, 24.185 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.971 | 40.971 | 40.971 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088044 | 0.088044 | 0.088044 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26579 | 0.26579 | 0.26579 | 0.0 | 0.64 Other | | 0.02299 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27911e+06 ave 1.27911e+06 max 1.27911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279110 Ave neighs/atom = 319.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.230148356138, Press = 0.428820015483204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12844.437 -12844.437 -12989 -12989 279.66713 279.66713 48641.773 48641.773 -758.91571 -758.91571 47000 -12851.984 -12851.984 -12992.293 -12992.293 271.43696 271.43696 48611.978 48611.978 -195.22294 -195.22294 Loop time of 53.8566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.960 hours/ns, 18.568 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.414 | 53.414 | 53.414 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11018 | 0.11018 | 0.11018 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30973 | 0.30973 | 0.30973 | 0.0 | 0.58 Other | | 0.0228 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279088 Ave neighs/atom = 319.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.227563217851, Press = 0.234377804869725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12851.984 -12851.984 -12992.293 -12992.293 271.43696 271.43696 48611.978 48611.978 -195.22294 -195.22294 48000 -12847.301 -12847.301 -12988.518 -12988.518 273.19204 273.19204 48612.185 48612.185 1.574661 1.574661 Loop time of 56.7183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.755 hours/ns, 17.631 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.156 | 56.156 | 56.156 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39135 | 0.39135 | 0.39135 | 0.0 | 0.69 Other | | 0.04286 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27926e+06 ave 1.27926e+06 max 1.27926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279258 Ave neighs/atom = 319.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.189127879674, Press = 0.329439064084966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12847.301 -12847.301 -12988.518 -12988.518 273.19204 273.19204 48612.185 48612.185 1.574661 1.574661 49000 -12853.763 -12853.763 -12992.613 -12992.613 268.61511 268.61511 48572.361 48572.361 852.99618 852.99618 Loop time of 55.5035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.418 hours/ns, 18.017 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.921 | 54.921 | 54.921 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18813 | 0.18813 | 0.18813 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29104 | 0.29104 | 0.29104 | 0.0 | 0.52 Other | | 0.1029 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27913e+06 ave 1.27913e+06 max 1.27913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279132 Ave neighs/atom = 319.783 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.162202129663, Press = 0.552356925342516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12853.763 -12853.763 -12992.613 -12992.613 268.61511 268.61511 48572.361 48572.361 852.99618 852.99618 50000 -12845.028 -12845.028 -12987.045 -12987.045 274.74229 274.74229 48585.657 48585.657 836.32621 836.32621 Loop time of 52.1146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.476 hours/ns, 19.188 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.757 | 51.757 | 51.757 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1078 | 0.1078 | 0.1078 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22732 | 0.22732 | 0.22732 | 0.0 | 0.44 Other | | 0.02284 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27926e+06 ave 1.27926e+06 max 1.27926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279264 Ave neighs/atom = 319.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 48612.3283508662 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0