# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.373279646039009*${_u_distance} variable latticeconst_converted equal 4.373279646039009*1 lattice bcc ${latticeconst_converted} lattice bcc 4.37327964603901 Lattice spacing in x,y,z = 4.37328 4.37328 4.37328 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.7328 43.7328 43.7328) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000292063 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style eim pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' Na Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31 mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 83641.4872647877 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 83641.4872647877/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 83641.4872647877/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 83641.4872647877/(1*1*${_u_distance}) variable V0_metal equal 83641.4872647877/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 83641.4872647877*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 83641.4872647877 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 9.4144 ghost atom cutoff = 9.4144 binsize = 4.7072, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2189.86 -2189.86 -2265.6074 -2265.6074 293.15 293.15 83641.487 83641.487 967.30743 967.30743 1000 -2111.8416 -2111.8416 -2184.9459 -2184.9459 282.92156 282.92156 85119.914 85119.914 16.952346 16.952346 Loop time of 9.86827 on 1 procs for 1000 steps with 2000 atoms Performance: 8.755 ns/day, 2.741 hours/ns, 101.335 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 | 9.5791 | 9.5791 | 9.5791 | 0.0 | 97.07 Neigh | 0.03012 | 0.03012 | 0.03012 | 0.0 | 0.31 Comm | 0.04448 | 0.04448 | 0.04448 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 1.86 Other | | 0.03089 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69291 ave 69291 max 69291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69291 Ave neighs/atom = 34.6455 Neighbor list builds = 5 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2111.8416 -2111.8416 -2184.9459 -2184.9459 282.92156 282.92156 85119.914 85119.914 16.952346 16.952346 2000 -2112.0602 -2112.0602 -2186.9357 -2186.9357 289.77571 289.77571 85199.885 85199.885 -198.8506 -198.8506 Loop time of 10.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 8.148 ns/day, 2.945 hours/ns, 94.307 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.269 | 10.269 | 10.269 | 0.0 | 96.85 Neigh | 0.094532 | 0.094532 | 0.094532 | 0.0 | 0.89 Comm | 0.044981 | 0.044981 | 0.044981 | 0.0 | 0.42 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18404 | 0.18404 | 0.18404 | 0.0 | 1.74 Other | | 0.01066 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69758 ave 69758 max 69758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69758 Ave neighs/atom = 34.879 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2112.0602 -2112.0602 -2186.9357 -2186.9357 289.77571 289.77571 85199.885 85199.885 -198.8506 -198.8506 3000 -2112.6317 -2112.6317 -2189.3969 -2189.3969 297.08927 297.08927 85041.992 85041.992 53.986799 53.986799 Loop time of 11.3691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.600 ns/day, 3.158 hours/ns, 87.957 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 96.44 Neigh | 0.084618 | 0.084618 | 0.084618 | 0.0 | 0.74 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 0.40 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24492 | 0.24492 | 0.24492 | 0.0 | 2.15 Other | | 0.03055 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69636 ave 69636 max 69636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69636 Ave neighs/atom = 34.818 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2112.6317 -2112.6317 -2189.3969 -2189.3969 297.08927 297.08927 85041.992 85041.992 53.986799 53.986799 4000 -2111.8073 -2111.8073 -2185.2615 -2185.2615 284.27546 284.27546 84964.953 84964.953 298.99753 298.99753 Loop time of 9.56463 on 1 procs for 1000 steps with 2000 atoms Performance: 9.033 ns/day, 2.657 hours/ns, 104.552 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1816 | 9.1816 | 9.1816 | 0.0 | 96.00 Neigh | 0.063673 | 0.063673 | 0.063673 | 0.0 | 0.67 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 1.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2039 | 0.2039 | 0.2039 | 0.0 | 2.13 Other | | 0.01046 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69822 ave 69822 max 69822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69822 Ave neighs/atom = 34.911 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2111.8073 -2111.8073 -2185.2615 -2185.2615 284.27546 284.27546 84964.953 84964.953 298.99753 298.99753 5000 -2111.6411 -2111.6411 -2188.3056 -2188.3056 296.69948 296.69948 85247.91 85247.91 -269.43544 -269.43544 Loop time of 11.0092 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.833 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.657 | 10.657 | 10.657 | 0.0 | 96.80 Neigh | 0.082598 | 0.082598 | 0.082598 | 0.0 | 0.75 Comm | 0.085107 | 0.085107 | 0.085107 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17421 | 0.17421 | 0.17421 | 0.0 | 1.58 Other | | 0.01038 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69229 ave 69229 max 69229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69229 Ave neighs/atom = 34.6145 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.810366540324, Press = -321.131837306054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2111.6411 -2111.6411 -2188.3056 -2188.3056 296.69948 296.69948 85247.91 85247.91 -269.43544 -269.43544 6000 -2111.5729 -2111.5729 -2185.1111 -2185.1111 284.6004 284.6004 85313.518 85313.518 -372.61367 -372.61367 Loop time of 10.0011 on 1 procs for 1000 steps with 2000 atoms Performance: 8.639 ns/day, 2.778 hours/ns, 99.989 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7252 | 9.7252 | 9.7252 | 0.0 | 97.24 Neigh | 0.074124 | 0.074124 | 0.074124 | 0.0 | 0.74 Comm | 0.083604 | 0.083604 | 0.083604 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08787 | 0.08787 | 0.08787 | 0.0 | 0.88 Other | | 0.0303 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69424 ave 69424 max 69424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69424 Ave neighs/atom = 34.712 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.999465272621, Press = 4.36086054940767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2111.5729 -2111.5729 -2185.1111 -2185.1111 284.6004 284.6004 85313.518 85313.518 -372.61367 -372.61367 7000 -2113.9278 -2113.9278 -2188.3618 -2188.3618 288.06721 288.06721 84894.636 84894.636 404.38775 404.38775 Loop time of 10.0305 on 1 procs for 1000 steps with 2000 atoms Performance: 8.614 ns/day, 2.786 hours/ns, 99.695 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8047 | 9.8047 | 9.8047 | 0.0 | 97.75 Neigh | 0.042509 | 0.042509 | 0.042509 | 0.0 | 0.42 Comm | 0.064805 | 0.064805 | 0.064805 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088076 | 0.088076 | 0.088076 | 0.0 | 0.88 Other | | 0.03048 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69596 ave 69596 max 69596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69596 Ave neighs/atom = 34.798 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.903816427879, Press = -2.30044282233121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2113.9278 -2113.9278 -2188.3618 -2188.3618 288.06721 288.06721 84894.636 84894.636 404.38775 404.38775 8000 -2111.961 -2111.961 -2190.1363 -2190.1363 302.54635 302.54635 85079.126 85079.126 -20.984564 -20.984564 Loop time of 11.1718 on 1 procs for 1000 steps with 2000 atoms Performance: 7.734 ns/day, 3.103 hours/ns, 89.511 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 96.03 Neigh | 0.078948 | 0.078948 | 0.078948 | 0.0 | 0.71 Comm | 0.066456 | 0.066456 | 0.066456 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26752 | 0.26752 | 0.26752 | 0.0 | 2.39 Other | | 0.03066 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69309 ave 69309 max 69309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69309 Ave neighs/atom = 34.6545 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.017875015502, Press = -8.1797415807214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2111.961 -2111.961 -2190.1363 -2190.1363 302.54635 302.54635 85079.126 85079.126 -20.984564 -20.984564 9000 -2113.8292 -2113.8292 -2188.2512 -2188.2512 288.02053 288.02053 85243.591 85243.591 -332.16954 -332.16954 Loop time of 10.9313 on 1 procs for 1000 steps with 2000 atoms Performance: 7.904 ns/day, 3.036 hours/ns, 91.480 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.581 | 10.581 | 10.581 | 0.0 | 96.79 Neigh | 0.08435 | 0.08435 | 0.08435 | 0.0 | 0.77 Comm | 0.045399 | 0.045399 | 0.045399 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20983 | 0.20983 | 0.20983 | 0.0 | 1.92 Other | | 0.01074 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69351 ave 69351 max 69351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69351 Ave neighs/atom = 34.6755 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.001885317027, Press = -3.64568836021538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2113.8292 -2113.8292 -2188.2512 -2188.2512 288.02053 288.02053 85243.591 85243.591 -332.16954 -332.16954 10000 -2109.247 -2109.247 -2187.1006 -2187.1006 301.30148 301.30148 85066.641 85066.641 123.10668 123.10668 Loop time of 10.7405 on 1 procs for 1000 steps with 2000 atoms Performance: 8.044 ns/day, 2.983 hours/ns, 93.106 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.435 | 10.435 | 10.435 | 0.0 | 97.16 Neigh | 0.062679 | 0.062679 | 0.062679 | 0.0 | 0.58 Comm | 0.025209 | 0.025209 | 0.025209 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20689 | 0.20689 | 0.20689 | 0.0 | 1.93 Other | | 0.01042 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69735 ave 69735 max 69735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69735 Ave neighs/atom = 34.8675 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.636316329297, Press = -0.300218271337653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2109.247 -2109.247 -2187.1006 -2187.1006 301.30148 301.30148 85066.641 85066.641 123.10668 123.10668 11000 -2112.9158 -2112.9158 -2188.6858 -2188.6858 293.23784 293.23784 84901.238 84901.238 379.24461 379.24461 Loop time of 10.2599 on 1 procs for 1000 steps with 2000 atoms Performance: 8.421 ns/day, 2.850 hours/ns, 97.467 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9517 | 9.9517 | 9.9517 | 0.0 | 97.00 Neigh | 0.023793 | 0.023793 | 0.023793 | 0.0 | 0.23 Comm | 0.06527 | 0.06527 | 0.06527 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20864 | 0.20864 | 0.20864 | 0.0 | 2.03 Other | | 0.01054 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69535 ave 69535 max 69535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69535 Ave neighs/atom = 34.7675 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.659179128925, Press = -3.00765627309579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2112.9158 -2112.9158 -2188.6858 -2188.6858 293.23784 293.23784 84901.238 84901.238 379.24461 379.24461 12000 -2114.8906 -2114.8906 -2187.3136 -2187.3136 280.28472 280.28472 85153.904 85153.904 -144.11812 -144.11812 Loop time of 10.1216 on 1 procs for 1000 steps with 2000 atoms Performance: 8.536 ns/day, 2.812 hours/ns, 98.799 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7433 | 9.7433 | 9.7433 | 0.0 | 96.26 Neigh | 0.043993 | 0.043993 | 0.043993 | 0.0 | 0.43 Comm | 0.085449 | 0.085449 | 0.085449 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23829 | 0.23829 | 0.23829 | 0.0 | 2.35 Other | | 0.01054 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68995 ave 68995 max 68995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68995 Ave neighs/atom = 34.4975 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.650699324333, Press = -4.63858131323148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2114.8906 -2114.8906 -2187.3136 -2187.3136 280.28472 280.28472 85153.904 85153.904 -144.11812 -144.11812 13000 -2110.3047 -2110.3047 -2185.1136 -2185.1136 289.51813 289.51813 85473.334 85473.334 -703.37509 -703.37509 Loop time of 10.4395 on 1 procs for 1000 steps with 2000 atoms Performance: 8.276 ns/day, 2.900 hours/ns, 95.790 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.079 | 10.079 | 10.079 | 0.0 | 96.54 Neigh | 0.045936 | 0.045936 | 0.045936 | 0.0 | 0.44 Comm | 0.047186 | 0.047186 | 0.047186 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21737 | 0.21737 | 0.21737 | 0.0 | 2.08 Other | | 0.05045 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69646 ave 69646 max 69646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69646 Ave neighs/atom = 34.823 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.653349980577, Press = -0.121212235687773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2110.3047 -2110.3047 -2185.1136 -2185.1136 289.51813 289.51813 85473.334 85473.334 -703.37509 -703.37509 14000 -2113.2854 -2113.2854 -2189.6227 -2189.6227 295.43314 295.43314 84924.98 84924.98 318.2407 318.2407 Loop time of 11.0761 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.077 hours/ns, 90.284 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.698 | 10.698 | 10.698 | 0.0 | 96.58 Neigh | 0.06484 | 0.06484 | 0.06484 | 0.0 | 0.59 Comm | 0.065572 | 0.065572 | 0.065572 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23767 | 0.23767 | 0.23767 | 0.0 | 2.15 Other | | 0.01039 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69564 ave 69564 max 69564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69564 Ave neighs/atom = 34.782 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.656399536993, Press = -0.373307988989422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2113.2854 -2113.2854 -2189.6227 -2189.6227 295.43314 295.43314 84924.98 84924.98 318.2407 318.2407 15000 -2109.8523 -2109.8523 -2187.1249 -2187.1249 299.05294 299.05294 85048 85048 99.957786 99.957786 Loop time of 10.7825 on 1 procs for 1000 steps with 2000 atoms Performance: 8.013 ns/day, 2.995 hours/ns, 92.743 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.445 | 10.445 | 10.445 | 0.0 | 96.87 Neigh | 0.04129 | 0.04129 | 0.04129 | 0.0 | 0.38 Comm | 0.055539 | 0.055539 | 0.055539 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18858 | 0.18858 | 0.18858 | 0.0 | 1.75 Other | | 0.05171 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69675 ave 69675 max 69675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69675 Ave neighs/atom = 34.8375 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.529479621165, Press = -2.06790675702085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2109.8523 -2109.8523 -2187.1249 -2187.1249 299.05294 299.05294 85048 85048 99.957786 99.957786 16000 -2112.968 -2112.968 -2187.359 -2187.359 287.90114 287.90114 85188.914 85188.914 -184.5635 -184.5635 Loop time of 9.993 on 1 procs for 1000 steps with 2000 atoms Performance: 8.646 ns/day, 2.776 hours/ns, 100.070 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6335 | 9.6335 | 9.6335 | 0.0 | 96.40 Neigh | 0.040895 | 0.040895 | 0.040895 | 0.0 | 0.41 Comm | 0.065033 | 0.065033 | 0.065033 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23407 | 0.23407 | 0.23407 | 0.0 | 2.34 Other | | 0.01945 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69226 ave 69226 max 69226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69226 Ave neighs/atom = 34.613 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.447820997172, Press = -1.9038067917386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2112.968 -2112.968 -2187.359 -2187.359 287.90114 287.90114 85188.914 85188.914 -184.5635 -184.5635 17000 -2110.8307 -2110.8307 -2187.1687 -2187.1687 295.43579 295.43579 85153.111 85153.111 -94.633134 -94.633134 Loop time of 10.7268 on 1 procs for 1000 steps with 2000 atoms Performance: 8.055 ns/day, 2.980 hours/ns, 93.225 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.298 | 10.298 | 10.298 | 0.0 | 96.00 Neigh | 0.1462 | 0.1462 | 0.1462 | 0.0 | 1.36 Comm | 0.06516 | 0.06516 | 0.06516 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 1.56 Other | | 0.05036 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69618 ave 69618 max 69618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69618 Ave neighs/atom = 34.809 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.348370337832, Press = -0.502903202496623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2110.8307 -2110.8307 -2187.1687 -2187.1687 295.43579 295.43579 85153.111 85153.111 -94.633134 -94.633134 18000 -2112.5698 -2112.5698 -2187.878 -2187.878 291.45032 291.45032 84798.28 84798.28 620.85558 620.85558 Loop time of 10.2904 on 1 procs for 1000 steps with 2000 atoms Performance: 8.396 ns/day, 2.858 hours/ns, 97.178 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.001 | 10.001 | 10.001 | 0.0 | 97.19 Neigh | 0.026139 | 0.026139 | 0.026139 | 0.0 | 0.25 Comm | 0.085122 | 0.085122 | 0.085122 | 0.0 | 0.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.16767 | 0.16767 | 0.16767 | 0.0 | 1.63 Other | | 0.01036 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69929 ave 69929 max 69929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69929 Ave neighs/atom = 34.9645 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.471487403615, Press = -0.444755184524174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2112.5698 -2112.5698 -2187.878 -2187.878 291.45032 291.45032 84798.28 84798.28 620.85558 620.85558 19000 -2111.9087 -2111.9087 -2186.6894 -2186.6894 289.40875 289.40875 85079.442 85079.442 54.96031 54.96031 Loop time of 11.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.844 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 96.94 Neigh | 0.044533 | 0.044533 | 0.044533 | 0.0 | 0.40 Comm | 0.065273 | 0.065273 | 0.065273 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21706 | 0.21706 | 0.21706 | 0.0 | 1.97 Other | | 0.01035 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69236 ave 69236 max 69236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69236 Ave neighs/atom = 34.618 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.363634104951, Press = -2.61015047224872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2111.9087 -2111.9087 -2186.6894 -2186.6894 289.40875 289.40875 85079.442 85079.442 54.96031 54.96031 20000 -2109.6312 -2109.6312 -2185.0554 -2185.0554 291.89939 291.89939 85302.013 85302.013 -341.27979 -341.27979 Loop time of 10.7592 on 1 procs for 1000 steps with 2000 atoms Performance: 8.030 ns/day, 2.989 hours/ns, 92.944 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.411 | 10.411 | 10.411 | 0.0 | 96.77 Neigh | 0.064063 | 0.064063 | 0.064063 | 0.0 | 0.60 Comm | 0.025087 | 0.025087 | 0.025087 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22795 | 0.22795 | 0.22795 | 0.0 | 2.12 Other | | 0.03056 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69198 ave 69198 max 69198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69198 Ave neighs/atom = 34.599 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.446221572891, Press = -0.791032842789298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2109.6312 -2109.6312 -2185.0554 -2185.0554 291.89939 291.89939 85302.013 85302.013 -341.27979 -341.27979 21000 -2114.14 -2114.14 -2190.0147 -2190.0147 293.64278 293.64278 85038.377 85038.377 88.129458 88.129458 Loop time of 10.6441 on 1 procs for 1000 steps with 2000 atoms Performance: 8.117 ns/day, 2.957 hours/ns, 93.949 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.25 | 10.25 | 10.25 | 0.0 | 96.29 Neigh | 0.091918 | 0.091918 | 0.091918 | 0.0 | 0.86 Comm | 0.10496 | 0.10496 | 0.10496 | 0.0 | 0.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18726 | 0.18726 | 0.18726 | 0.0 | 1.76 Other | | 0.01035 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69558 ave 69558 max 69558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69558 Ave neighs/atom = 34.779 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.526715261805, Press = -0.199898644122139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2114.14 -2114.14 -2190.0147 -2190.0147 293.64278 293.64278 85038.377 85038.377 88.129458 88.129458 22000 -2110.6401 -2110.6401 -2186.7366 -2186.7366 294.50158 294.50158 84950.171 84950.171 355.63562 355.63562 Loop time of 10.6599 on 1 procs for 1000 steps with 2000 atoms Performance: 8.105 ns/day, 2.961 hours/ns, 93.809 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.396 | 10.396 | 10.396 | 0.0 | 97.52 Neigh | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.20 Comm | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.99 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12731 | 0.12731 | 0.12731 | 0.0 | 1.19 Other | | 0.01042 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69402 ave 69402 max 69402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69402 Ave neighs/atom = 34.701 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.460190292852, Press = -1.09993642799474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2110.6401 -2110.6401 -2186.7366 -2186.7366 294.50158 294.50158 84950.171 84950.171 355.63562 355.63562 23000 -2111.5781 -2111.5781 -2184.7698 -2184.7698 283.25946 283.25946 85134.648 85134.648 -41.658373 -41.658373 Loop time of 11.7771 on 1 procs for 1000 steps with 2000 atoms Performance: 7.336 ns/day, 3.271 hours/ns, 84.911 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.381 | 11.381 | 11.381 | 0.0 | 96.64 Neigh | 0.041809 | 0.041809 | 0.041809 | 0.0 | 0.36 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18802 | 0.18802 | 0.18802 | 0.0 | 1.60 Other | | 0.0605 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69368 ave 69368 max 69368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69368 Ave neighs/atom = 34.684 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.637980769412, Press = -1.17789977094663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2111.5781 -2111.5781 -2184.7698 -2184.7698 283.25946 283.25946 85134.648 85134.648 -41.658373 -41.658373 24000 -2111.8394 -2111.8394 -2186.98 -2186.98 290.8019 290.8019 85160.714 85160.714 -110.1542 -110.1542 Loop time of 10.8196 on 1 procs for 1000 steps with 2000 atoms Performance: 7.986 ns/day, 3.005 hours/ns, 92.425 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 97.34 Neigh | 0.04381 | 0.04381 | 0.04381 | 0.0 | 0.40 Comm | 0.081709 | 0.081709 | 0.081709 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15145 | 0.15145 | 0.15145 | 0.0 | 1.40 Other | | 0.01045 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69317 ave 69317 max 69317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69317 Ave neighs/atom = 34.6585 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.6799559962, Press = -0.632221370190308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2111.8394 -2111.8394 -2186.98 -2186.98 290.8019 290.8019 85160.714 85160.714 -110.1542 -110.1542 25000 -2113.9539 -2113.9539 -2190.192 -2190.192 295.04922 295.04922 85038.333 85038.333 43.957781 43.957781 Loop time of 11.1029 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.067 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 96.00 Neigh | 0.083837 | 0.083837 | 0.083837 | 0.0 | 0.76 Comm | 0.025068 | 0.025068 | 0.025068 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28536 | 0.28536 | 0.28536 | 0.0 | 2.57 Other | | 0.05017 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69441 ave 69441 max 69441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69441 Ave neighs/atom = 34.7205 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.819600408982, Press = -0.429902507583001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2113.9539 -2113.9539 -2190.192 -2190.192 295.04922 295.04922 85038.333 85038.333 43.957781 43.957781 26000 -2108.8866 -2108.8866 -2186.5762 -2186.5762 300.66675 300.66675 85066.23 85066.23 117.22289 117.22289 Loop time of 10.4151 on 1 procs for 1000 steps with 2000 atoms Performance: 8.296 ns/day, 2.893 hours/ns, 96.015 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.169 | 10.169 | 10.169 | 0.0 | 97.64 Neigh | 0.023619 | 0.023619 | 0.023619 | 0.0 | 0.23 Comm | 0.08495 | 0.08495 | 0.08495 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12679 | 0.12679 | 0.12679 | 0.0 | 1.22 Other | | 0.01036 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69392 ave 69392 max 69392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69392 Ave neighs/atom = 34.696 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.88564258276, Press = -1.15841471967648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2108.8866 -2108.8866 -2186.5762 -2186.5762 300.66675 300.66675 85066.23 85066.23 117.22289 117.22289 27000 -2114.6123 -2114.6123 -2189.4108 -2189.4108 289.47798 289.47798 85338.651 85338.651 -527.05651 -527.05651 Loop time of 10.2908 on 1 procs for 1000 steps with 2000 atoms Performance: 8.396 ns/day, 2.859 hours/ns, 97.174 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9878 | 9.9878 | 9.9878 | 0.0 | 97.06 Neigh | 0.070209 | 0.070209 | 0.070209 | 0.0 | 0.68 Comm | 0.045101 | 0.045101 | 0.045101 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17728 | 0.17728 | 0.17728 | 0.0 | 1.72 Other | | 0.01038 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69363 ave 69363 max 69363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69363 Ave neighs/atom = 34.6815 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.877547597848, Press = -0.897485625450718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2114.6123 -2114.6123 -2189.4108 -2189.4108 289.47798 289.47798 85338.651 85338.651 -527.05651 -527.05651 28000 -2111.2949 -2111.2949 -2186.9448 -2186.9448 292.77274 292.77274 85098.449 85098.449 19.811006 19.811006 Loop time of 11.4403 on 1 procs for 1000 steps with 2000 atoms Performance: 7.552 ns/day, 3.178 hours/ns, 87.411 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.111 | 11.111 | 11.111 | 0.0 | 97.13 Neigh | 0.024457 | 0.024457 | 0.024457 | 0.0 | 0.21 Comm | 0.025144 | 0.025144 | 0.025144 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24861 | 0.24861 | 0.24861 | 0.0 | 2.17 Other | | 0.03059 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69596 ave 69596 max 69596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69596 Ave neighs/atom = 34.798 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849013401658, Press = 0.331029232169833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2111.2949 -2111.2949 -2186.9448 -2186.9448 292.77274 292.77274 85098.449 85098.449 19.811006 19.811006 29000 -2108.4337 -2108.4337 -2185.022 -2185.022 296.40455 296.40455 84953.555 84953.555 392.06318 392.06318 Loop time of 11.0192 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.751 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.711 | 10.711 | 10.711 | 0.0 | 97.20 Neigh | 0.045024 | 0.045024 | 0.045024 | 0.0 | 0.41 Comm | 0.025147 | 0.025147 | 0.025147 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20793 | 0.20793 | 0.20793 | 0.0 | 1.89 Other | | 0.03049 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69313 ave 69313 max 69313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69313 Ave neighs/atom = 34.6565 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.882350235288, Press = -0.739358930166427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2108.4337 -2108.4337 -2185.022 -2185.022 296.40455 296.40455 84953.555 84953.555 392.06318 392.06318 30000 -2112.4372 -2112.4372 -2189.7178 -2189.7178 299.08374 299.08374 85181.85 85181.85 -232.06283 -232.06283 Loop time of 9.92832 on 1 procs for 1000 steps with 2000 atoms Performance: 8.702 ns/day, 2.758 hours/ns, 100.722 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5527 | 9.5527 | 9.5527 | 0.0 | 96.22 Neigh | 0.062088 | 0.062088 | 0.062088 | 0.0 | 0.63 Comm | 0.045004 | 0.045004 | 0.045004 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23791 | 0.23791 | 0.23791 | 0.0 | 2.40 Other | | 0.03061 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69168 ave 69168 max 69168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69168 Ave neighs/atom = 34.584 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.953906970294, Press = -0.906419722676204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2112.4372 -2112.4372 -2189.7178 -2189.7178 299.08374 299.08374 85181.85 85181.85 -232.06283 -232.06283 31000 -2112.4473 -2112.4473 -2187.6627 -2187.6627 291.09102 291.09102 85167.797 85167.797 -139.94522 -139.94522 Loop time of 11.5337 on 1 procs for 1000 steps with 2000 atoms Performance: 7.491 ns/day, 3.204 hours/ns, 86.702 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.198 | 11.198 | 11.198 | 0.0 | 97.09 Neigh | 0.081588 | 0.081588 | 0.081588 | 0.0 | 0.71 Comm | 0.094859 | 0.094859 | 0.094859 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14826 | 0.14826 | 0.14826 | 0.0 | 1.29 Other | | 0.01112 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69325 ave 69325 max 69325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69325 Ave neighs/atom = 34.6625 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.956095762957, Press = -0.457846210075622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2112.4473 -2112.4473 -2187.6627 -2187.6627 291.09102 291.09102 85167.797 85167.797 -139.94522 -139.94522 32000 -2113.9649 -2113.9649 -2189.9558 -2189.9558 294.09233 294.09233 85055.615 85055.615 5.8260606 5.8260606 Loop time of 10.5584 on 1 procs for 1000 steps with 2000 atoms Performance: 8.183 ns/day, 2.933 hours/ns, 94.712 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.157 | 10.157 | 10.157 | 0.0 | 96.20 Neigh | 0.05309 | 0.05309 | 0.05309 | 0.0 | 0.50 Comm | 0.075259 | 0.075259 | 0.075259 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22227 | 0.22227 | 0.22227 | 0.0 | 2.11 Other | | 0.05048 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69441 ave 69441 max 69441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69441 Ave neighs/atom = 34.7205 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885681925205, Press = -0.446229486337339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2113.9649 -2113.9649 -2189.9558 -2189.9558 294.09233 294.09233 85055.615 85055.615 5.8260606 5.8260606 33000 -2112.2285 -2112.2285 -2188.3019 -2188.3019 294.41179 294.41179 85065.649 85065.649 71.718489 71.718489 Loop time of 10.7066 on 1 procs for 1000 steps with 2000 atoms Performance: 8.070 ns/day, 2.974 hours/ns, 93.401 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 95.64 Neigh | 0.063044 | 0.063044 | 0.063044 | 0.0 | 0.59 Comm | 0.12518 | 0.12518 | 0.12518 | 0.0 | 1.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25806 | 0.25806 | 0.25806 | 0.0 | 2.41 Other | | 0.02051 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69298 ave 69298 max 69298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69298 Ave neighs/atom = 34.649 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944784462297, Press = -0.652925002341652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2112.2285 -2112.2285 -2188.3019 -2188.3019 294.41179 294.41179 85065.649 85065.649 71.718489 71.718489 34000 -2113.962 -2113.962 -2189.2167 -2189.2167 291.24365 291.24365 85079.831 85079.831 -22.874199 -22.874199 Loop time of 10.8252 on 1 procs for 1000 steps with 2000 atoms Performance: 7.981 ns/day, 3.007 hours/ns, 92.377 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 97.45 Neigh | 0.052469 | 0.052469 | 0.052469 | 0.0 | 0.48 Comm | 0.045056 | 0.045056 | 0.045056 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16757 | 0.16757 | 0.16757 | 0.0 | 1.55 Other | | 0.01055 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69347 ave 69347 max 69347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69347 Ave neighs/atom = 34.6735 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.949201417365, Press = -0.77902703635771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2113.962 -2113.962 -2189.2167 -2189.2167 291.24365 291.24365 85079.831 85079.831 -22.874199 -22.874199 35000 -2109.2521 -2109.2521 -2186.4679 -2186.4679 298.83328 298.83328 85286.838 85286.838 -333.82369 -333.82369 Loop time of 10.0234 on 1 procs for 1000 steps with 2000 atoms Performance: 8.620 ns/day, 2.784 hours/ns, 99.766 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7577 | 9.7577 | 9.7577 | 0.0 | 97.35 Neigh | 0.062566 | 0.062566 | 0.062566 | 0.0 | 0.62 Comm | 0.045073 | 0.045073 | 0.045073 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 1.46 Other | | 0.01123 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69373 ave 69373 max 69373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69373 Ave neighs/atom = 34.6865 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.946981855359, Press = -0.503387654253675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2109.2521 -2109.2521 -2186.4679 -2186.4679 298.83328 298.83328 85286.838 85286.838 -333.82369 -333.82369 36000 -2112.892 -2112.892 -2189.8293 -2189.8293 297.75542 297.75542 85022.704 85022.704 94.371715 94.371715 Loop time of 11.195 on 1 procs for 1000 steps with 2000 atoms Performance: 7.718 ns/day, 3.110 hours/ns, 89.326 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 96.98 Neigh | 0.064405 | 0.064405 | 0.064405 | 0.0 | 0.58 Comm | 0.045266 | 0.045266 | 0.045266 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17805 | 0.17805 | 0.17805 | 0.0 | 1.59 Other | | 0.05056 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69658 ave 69658 max 69658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69658 Ave neighs/atom = 34.829 Neighbor list builds = 10 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 85100.7719130633 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0