# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.080053400993348*${_u_distance} variable latticeconst_converted equal 4.080053400993348*1 lattice fcc ${latticeconst_converted} lattice fcc 4.08005340099335 Lattice spacing in x,y,z = 4.08005 4.08005 4.08005 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.8005 40.8005 40.8005) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478983 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Au__MO_684444719999_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67919.9788377916 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67919.9788377916/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67919.9788377916/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67919.9788377916/(1*1*${_u_distance}) variable V0_metal equal 67919.9788377916/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67919.9788377916*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67919.9788377916 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.45113 ghost atom cutoff = 8.45113 binsize = 4.22557, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15568.488 -15568.488 -15720.02 -15720.02 293.15 293.15 67919.979 67919.979 2383.0467 2383.0467 1000 -15396.268 -15396.268 -15550.171 -15550.171 297.73714 297.73714 69103.33 69103.33 -2133.4076 -2133.4076 Loop time of 26.2827 on 1 procs for 1000 steps with 4000 atoms Performance: 3.287 ns/day, 7.301 hours/ns, 38.048 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 | 25.732 | 25.732 | 25.732 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.58 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.3578 | 0.3578 | 0.3578 | 0.0 | 1.36 Other | | 0.0409 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15396.268 -15396.268 -15550.171 -15550.171 297.73714 297.73714 69103.33 69103.33 -2133.4076 -2133.4076 2000 -15419.09 -15419.09 -15567.185 -15567.185 286.49982 286.49982 68881.812 68881.812 726.94851 726.94851 Loop time of 26.5288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.695 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.008 | 26.008 | 26.008 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072129 | 0.072129 | 0.072129 | 0.0 | 0.27 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.42803 | 0.42803 | 0.42803 | 0.0 | 1.61 Other | | 0.02077 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564496 ave 564496 max 564496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564496 Ave neighs/atom = 141.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15419.09 -15419.09 -15567.185 -15567.185 286.49982 286.49982 68881.812 68881.812 726.94851 726.94851 3000 -15407.375 -15407.375 -15562.743 -15562.743 300.57084 300.57084 68917.408 68917.408 517.8167 517.8167 Loop time of 25.568 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.102 hours/ns, 39.111 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.127 | 25.127 | 25.127 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26774 | 0.26774 | 0.26774 | 0.0 | 1.05 Other | | 0.06094 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564786 ave 564786 max 564786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564786 Ave neighs/atom = 141.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15407.375 -15407.375 -15562.743 -15562.743 300.57084 300.57084 68917.408 68917.408 517.8167 517.8167 4000 -15416.86 -15416.86 -15563.867 -15563.867 284.39526 284.39526 68948.497 68948.497 -452.06618 -452.06618 Loop time of 24.2781 on 1 procs for 1000 steps with 4000 atoms Performance: 3.559 ns/day, 6.744 hours/ns, 41.189 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.816 | 23.816 | 23.816 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14264 | 0.14264 | 0.14264 | 0.0 | 0.59 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29821 | 0.29821 | 0.29821 | 0.0 | 1.23 Other | | 0.02085 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564402 ave 564402 max 564402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564402 Ave neighs/atom = 141.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15416.86 -15416.86 -15563.867 -15563.867 284.39526 284.39526 68948.497 68948.497 -452.06618 -452.06618 5000 -15412.675 -15412.675 -15563.685 -15563.685 292.14003 292.14003 68942.374 68942.374 -199.81607 -199.81607 Loop time of 26.0401 on 1 procs for 1000 steps with 4000 atoms Performance: 3.318 ns/day, 7.233 hours/ns, 38.402 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.619 | 25.619 | 25.619 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072449 | 0.072449 | 0.072449 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32829 | 0.32829 | 0.32829 | 0.0 | 1.26 Other | | 0.02063 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564162 ave 564162 max 564162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564162 Ave neighs/atom = 141.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 287.09182842768, Press = -167.131755756387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15412.675 -15412.675 -15563.685 -15563.685 292.14003 292.14003 68942.374 68942.374 -199.81607 -199.81607 6000 -15414.514 -15414.514 -15567.181 -15567.181 295.34525 295.34525 68888.141 68888.141 616.07941 616.07941 Loop time of 26.4385 on 1 procs for 1000 steps with 4000 atoms Performance: 3.268 ns/day, 7.344 hours/ns, 37.824 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.933 | 25.933 | 25.933 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092061 | 0.092061 | 0.092061 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35254 | 0.35254 | 0.35254 | 0.0 | 1.33 Other | | 0.06097 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564458 ave 564458 max 564458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564458 Ave neighs/atom = 141.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.335855296615, Press = -21.7073812154772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15414.514 -15414.514 -15567.181 -15567.181 295.34525 295.34525 68888.141 68888.141 616.07941 616.07941 7000 -15408.339 -15408.339 -15561.833 -15561.833 296.94361 296.94361 68911.988 68911.988 733.05973 733.05973 Loop time of 24.1531 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.709 hours/ns, 41.403 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.64 | 23.64 | 23.64 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14673 | 0.14673 | 0.14673 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32522 | 0.32522 | 0.32522 | 0.0 | 1.35 Other | | 0.04073 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564260 ave 564260 max 564260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564260 Ave neighs/atom = 141.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.044246000671, Press = 18.1804288619684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15408.339 -15408.339 -15561.833 -15561.833 296.94361 296.94361 68911.988 68911.988 733.05973 733.05973 8000 -15414.136 -15414.136 -15564.715 -15564.715 291.30541 291.30541 68978.51 68978.51 -1279.9195 -1279.9195 Loop time of 24.1963 on 1 procs for 1000 steps with 4000 atoms Performance: 3.571 ns/day, 6.721 hours/ns, 41.329 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.741 | 23.741 | 23.741 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092666 | 0.092666 | 0.092666 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34197 | 0.34197 | 0.34197 | 0.0 | 1.41 Other | | 0.02069 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564486 ave 564486 max 564486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564486 Ave neighs/atom = 141.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.133806052575, Press = -1.19510213838773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15414.136 -15414.136 -15564.715 -15564.715 291.30541 291.30541 68978.51 68978.51 -1279.9195 -1279.9195 9000 -15411.19 -15411.19 -15560.987 -15560.987 289.79309 289.79309 68935.895 68935.895 254.08746 254.08746 Loop time of 23.7297 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.592 hours/ns, 42.141 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.316 | 23.316 | 23.316 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071761 | 0.071761 | 0.071761 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30082 | 0.30082 | 0.30082 | 0.0 | 1.27 Other | | 0.04079 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564260 ave 564260 max 564260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564260 Ave neighs/atom = 141.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.450495273253, Press = -8.56232191835323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15411.19 -15411.19 -15560.987 -15560.987 289.79309 289.79309 68935.895 68935.895 254.08746 254.08746 10000 -15412.982 -15412.982 -15564.75 -15564.75 293.60602 293.60602 68954.272 68954.272 -661.57439 -661.57439 Loop time of 22.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.153 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.175 | 22.175 | 22.175 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.58 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.32054 | 0.32054 | 0.32054 | 0.0 | 1.42 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564528 ave 564528 max 564528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564528 Ave neighs/atom = 141.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.442615226754, Press = 0.48334366268237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15412.982 -15412.982 -15564.75 -15564.75 293.60602 293.60602 68954.272 68954.272 -661.57439 -661.57439 11000 -15411.422 -15411.422 -15562.257 -15562.257 291.80028 291.80028 68974.062 68974.062 -822.66611 -822.66611 Loop time of 21.4043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.946 hours/ns, 46.720 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.931 | 20.931 | 20.931 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32039 | 0.32039 | 0.32039 | 0.0 | 1.50 Other | | 0.04068 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564186 ave 564186 max 564186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564186 Ave neighs/atom = 141.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.47887430041, Press = -1.9464679404324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15411.422 -15411.422 -15562.257 -15562.257 291.80028 291.80028 68974.062 68974.062 -822.66611 -822.66611 12000 -15411.952 -15411.952 -15563.684 -15563.684 293.53598 293.53598 68904.162 68904.162 670.07947 670.07947 Loop time of 20.7644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.161 ns/day, 5.768 hours/ns, 48.159 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.369 | 20.369 | 20.369 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072156 | 0.072156 | 0.072156 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3024 | 0.3024 | 0.3024 | 0.0 | 1.46 Other | | 0.02093 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564274 ave 564274 max 564274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564274 Ave neighs/atom = 141.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.493473001322, Press = -0.658821288661631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15411.952 -15411.952 -15563.684 -15563.684 293.53598 293.53598 68904.162 68904.162 670.07947 670.07947 13000 -15412.924 -15412.924 -15566.93 -15566.93 297.93444 297.93444 68892.599 68892.599 566.41429 566.41429 Loop time of 20.7961 on 1 procs for 1000 steps with 4000 atoms Performance: 4.155 ns/day, 5.777 hours/ns, 48.086 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.392 | 20.392 | 20.392 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052084 | 0.052084 | 0.052084 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33103 | 0.33103 | 0.33103 | 0.0 | 1.59 Other | | 0.02076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564676 ave 564676 max 564676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564676 Ave neighs/atom = 141.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.483217685403, Press = 0.287011625362293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15412.924 -15412.924 -15566.93 -15566.93 297.93444 297.93444 68892.599 68892.599 566.41429 566.41429 14000 -15413.877 -15413.877 -15563.485 -15563.485 289.42642 289.42642 69014.354 69014.354 -1892.3981 -1892.3981 Loop time of 18.5277 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.973 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.193 | 18.193 | 18.193 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071764 | 0.071764 | 0.071764 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24194 | 0.24194 | 0.24194 | 0.0 | 1.31 Other | | 0.02072 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564214 ave 564214 max 564214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564214 Ave neighs/atom = 141.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.525048010242, Press = -0.269148570592154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15413.877 -15413.877 -15563.485 -15563.485 289.42642 289.42642 69014.354 69014.354 -1892.3981 -1892.3981 15000 -15410.028 -15410.028 -15564.71 -15564.71 299.24273 299.24273 68946.553 68946.553 -386.49631 -386.49631 Loop time of 19.7715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.578 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.407 | 19.407 | 19.407 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10329 | 0.10329 | 0.10329 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24108 | 0.24108 | 0.24108 | 0.0 | 1.22 Other | | 0.02055 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564162 ave 564162 max 564162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564162 Ave neighs/atom = 141.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.500062852319, Press = 1.73033141452038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15410.028 -15410.028 -15564.71 -15564.71 299.24273 299.24273 68946.553 68946.553 -386.49631 -386.49631 16000 -15406.656 -15406.656 -15561.402 -15561.402 299.36742 299.36742 68888.103 68888.103 1335.5999 1335.5999 Loop time of 18.1945 on 1 procs for 1000 steps with 4000 atoms Performance: 4.749 ns/day, 5.054 hours/ns, 54.962 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.922 | 17.922 | 17.922 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091984 | 0.091984 | 0.091984 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.88 Other | | 0.0206 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564112 ave 564112 max 564112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564112 Ave neighs/atom = 141.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.591704322981, Press = -1.33071365975015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15406.656 -15406.656 -15561.402 -15561.402 299.36742 299.36742 68888.103 68888.103 1335.5999 1335.5999 17000 -15413.057 -15413.057 -15564.77 -15564.77 293.49984 293.49984 68960.085 68960.085 -777.59163 -777.59163 Loop time of 23.4574 on 1 procs for 1000 steps with 4000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.630 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.018 | 23.018 | 23.018 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29797 | 0.29797 | 0.29797 | 0.0 | 1.27 Other | | 0.04047 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564732 ave 564732 max 564732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564732 Ave neighs/atom = 141.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.673213656134, Press = 4.86318472013931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15413.057 -15413.057 -15564.77 -15564.77 293.49984 293.49984 68960.085 68960.085 -777.59163 -777.59163 18000 -15413.991 -15413.991 -15564.575 -15564.575 291.31411 291.31411 69003.868 69003.868 -1803.0862 -1803.0862 Loop time of 23.2984 on 1 procs for 1000 steps with 4000 atoms Performance: 3.708 ns/day, 6.472 hours/ns, 42.921 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.909 | 22.909 | 22.909 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25799 | 0.25799 | 0.25799 | 0.0 | 1.11 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564234 ave 564234 max 564234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564234 Ave neighs/atom = 141.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.630440809585, Press = -0.946895449113862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15413.991 -15413.991 -15564.575 -15564.575 291.31411 291.31411 69003.868 69003.868 -1803.0862 -1803.0862 19000 -15414.162 -15414.162 -15563.008 -15563.008 287.95204 287.95204 68942.521 68942.521 -190.3495 -190.3495 Loop time of 23.5933 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.385 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.244 | 23.244 | 23.244 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091214 | 0.091214 | 0.091214 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23809 | 0.23809 | 0.23809 | 0.0 | 1.01 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564214 ave 564214 max 564214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564214 Ave neighs/atom = 141.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.618926878863, Press = -1.85905553261565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15414.162 -15414.162 -15563.008 -15563.008 287.95204 287.95204 68942.521 68942.521 -190.3495 -190.3495 20000 -15419.171 -15419.171 -15567.223 -15567.223 286.41635 286.41635 68906.865 68906.865 38.267574 38.267574 Loop time of 23.587 on 1 procs for 1000 steps with 4000 atoms Performance: 3.663 ns/day, 6.552 hours/ns, 42.396 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.036 | 23.036 | 23.036 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37928 | 0.37928 | 0.37928 | 0.0 | 1.61 Other | | 0.06047 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564586 ave 564586 max 564586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564586 Ave neighs/atom = 141.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.592642397178, Press = 1.28133629210019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15419.171 -15419.171 -15567.223 -15567.223 286.41635 286.41635 68906.865 68906.865 38.267574 38.267574 21000 -15415.949 -15415.949 -15565.985 -15565.985 290.256 290.256 68947.217 68947.217 -716.23236 -716.23236 Loop time of 23.7089 on 1 procs for 1000 steps with 4000 atoms Performance: 3.644 ns/day, 6.586 hours/ns, 42.178 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.206 | 23.206 | 23.206 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16184 | 0.16184 | 0.16184 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29998 | 0.29998 | 0.29998 | 0.0 | 1.27 Other | | 0.04059 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564182 ave 564182 max 564182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564182 Ave neighs/atom = 141.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.507411745052, Press = 0.614951598612855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15415.949 -15415.949 -15565.985 -15565.985 290.256 290.256 68947.217 68947.217 -716.23236 -716.23236 22000 -15408.358 -15408.358 -15565.134 -15565.134 303.2928 303.2928 68927.105 68927.105 19.233756 19.233756 Loop time of 23.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 3.645 ns/day, 6.584 hours/ns, 42.192 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.21 | 23.21 | 23.21 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33929 | 0.33929 | 0.33929 | 0.0 | 1.43 Other | | 0.04044 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564002 ave 564002 max 564002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564002 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.579515206445, Press = -2.65163877491978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15408.358 -15408.358 -15565.134 -15565.134 303.2928 303.2928 68927.105 68927.105 19.233756 19.233756 23000 -15416.559 -15416.559 -15566.749 -15566.749 290.55329 290.55329 68804.056 68804.056 2555.6247 2555.6247 Loop time of 23.674 on 1 procs for 1000 steps with 4000 atoms Performance: 3.650 ns/day, 6.576 hours/ns, 42.240 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.253 | 23.253 | 23.253 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091504 | 0.091504 | 0.091504 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26922 | 0.26922 | 0.26922 | 0.0 | 1.14 Other | | 0.06048 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564096 ave 564096 max 564096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564096 Ave neighs/atom = 141.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.531694739859, Press = 0.326578103418591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15416.559 -15416.559 -15566.749 -15566.749 290.55329 290.55329 68804.056 68804.056 2555.6247 2555.6247 24000 -15409.644 -15409.644 -15564.276 -15564.276 299.14576 299.14576 68946.531 68946.531 -350.67531 -350.67531 Loop time of 23.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.652 ns/day, 6.571 hours/ns, 42.271 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.305 | 23.305 | 23.305 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051217 | 0.051217 | 0.051217 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27988 | 0.27988 | 0.27988 | 0.0 | 1.18 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564680 ave 564680 max 564680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564680 Ave neighs/atom = 141.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.509193884428, Press = 0.37892580701725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15409.644 -15409.644 -15564.276 -15564.276 299.14576 299.14576 68946.531 68946.531 -350.67531 -350.67531 25000 -15413.076 -15413.076 -15566.959 -15566.959 297.69856 297.69856 68864.934 68864.934 1150.9507 1150.9507 Loop time of 23.5357 on 1 procs for 1000 steps with 4000 atoms Performance: 3.671 ns/day, 6.538 hours/ns, 42.489 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.105 | 23.105 | 23.105 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091317 | 0.091317 | 0.091317 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29877 | 0.29877 | 0.29877 | 0.0 | 1.27 Other | | 0.04022 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564222 ave 564222 max 564222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564222 Ave neighs/atom = 141.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.480374890201, Press = -0.8008492885755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15413.076 -15413.076 -15566.959 -15566.959 297.69856 297.69856 68864.934 68864.934 1150.9507 1150.9507 26000 -15409.461 -15409.461 -15561.562 -15561.562 294.24978 294.24978 68946.445 68946.445 62.297881 62.297881 Loop time of 23.6362 on 1 procs for 1000 steps with 4000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.308 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.165 | 23.165 | 23.165 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091044 | 0.091044 | 0.091044 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35932 | 0.35932 | 0.35932 | 0.0 | 1.52 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564366 ave 564366 max 564366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564366 Ave neighs/atom = 141.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.485958459104, Press = 0.631116308553825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15409.461 -15409.461 -15561.562 -15561.562 294.24978 294.24978 68946.445 68946.445 62.297881 62.297881 27000 -15413.73 -15413.73 -15564.28 -15564.28 291.25017 291.25017 68941.865 68941.865 -290.9034 -290.9034 Loop time of 23.4608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.683 ns/day, 6.517 hours/ns, 42.624 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.112 | 23.112 | 23.112 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090852 | 0.090852 | 0.090852 | 0.0 | 0.39 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.23795 | 0.23795 | 0.23795 | 0.0 | 1.01 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564506 ave 564506 max 564506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564506 Ave neighs/atom = 141.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.505769955413, Press = -1.00985560631302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15413.73 -15413.73 -15564.28 -15564.28 291.25017 291.25017 68941.865 68941.865 -290.9034 -290.9034 28000 -15415.605 -15415.605 -15566.392 -15566.392 291.7082 291.7082 68868.963 68868.963 1110.6425 1110.6425 Loop time of 23.4548 on 1 procs for 1000 steps with 4000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.635 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.046 | 23.046 | 23.046 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070436 | 0.070436 | 0.070436 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31807 | 0.31807 | 0.31807 | 0.0 | 1.36 Other | | 0.0202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564420 ave 564420 max 564420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564420 Ave neighs/atom = 141.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.50181439003, Press = -0.055917543334409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15415.605 -15415.605 -15566.392 -15566.392 291.7082 291.7082 68868.963 68868.963 1110.6425 1110.6425 29000 -15410.698 -15410.698 -15563.252 -15563.252 295.12501 295.12501 68965.654 68965.654 -702.9875 -702.9875 Loop time of 23.3805 on 1 procs for 1000 steps with 4000 atoms Performance: 3.695 ns/day, 6.495 hours/ns, 42.771 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.872 | 22.872 | 22.872 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1309 | 0.1309 | 0.1309 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30745 | 0.30745 | 0.30745 | 0.0 | 1.31 Other | | 0.07024 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564668 ave 564668 max 564668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564668 Ave neighs/atom = 141.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.557265689901, Press = 0.314493117433619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15410.698 -15410.698 -15563.252 -15563.252 295.12501 295.12501 68965.654 68965.654 -702.9875 -702.9875 30000 -15413.568 -15413.568 -15565.658 -15565.658 294.22932 294.22932 68897.709 68897.709 584.00333 584.00333 Loop time of 23.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.553 hours/ns, 42.387 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.044 | 23.044 | 23.044 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 0.47 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39643 | 0.39643 | 0.39643 | 0.0 | 1.68 Other | | 0.04038 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564086 ave 564086 max 564086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564086 Ave neighs/atom = 141.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.550523317273, Press = 0.128913927386453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15413.568 -15413.568 -15565.658 -15565.658 294.22932 294.22932 68897.709 68897.709 584.00333 584.00333 31000 -15413.711 -15413.711 -15560.821 -15560.821 284.59548 284.59548 68930.108 68930.108 333.46202 333.46202 Loop time of 23.293 on 1 procs for 1000 steps with 4000 atoms Performance: 3.709 ns/day, 6.470 hours/ns, 42.931 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.814 | 22.814 | 22.814 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32781 | 0.32781 | 0.32781 | 0.0 | 1.41 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564348 ave 564348 max 564348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564348 Ave neighs/atom = 141.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.548158810698, Press = 0.788497395170177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15413.711 -15413.711 -15560.821 -15560.821 284.59548 284.59548 68930.108 68930.108 333.46202 333.46202 32000 -15407.405 -15407.405 -15562.646 -15562.646 300.32507 300.32507 68970.307 68970.307 -669.60439 -669.60439 Loop time of 22.7553 on 1 procs for 1000 steps with 4000 atoms Performance: 3.797 ns/day, 6.321 hours/ns, 43.946 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.222 | 22.222 | 22.222 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070538 | 0.070538 | 0.070538 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40228 | 0.40228 | 0.40228 | 0.0 | 1.77 Other | | 0.06039 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564452 ave 564452 max 564452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564452 Ave neighs/atom = 141.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.516820455405, Press = -0.20394832932442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15407.405 -15407.405 -15562.646 -15562.646 300.32507 300.32507 68970.307 68970.307 -669.60439 -669.60439 33000 -15409.974 -15409.974 -15564.037 -15564.037 298.04404 298.04404 68918.072 68918.072 340.12155 340.12155 Loop time of 22.3888 on 1 procs for 1000 steps with 4000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.665 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.959 | 21.959 | 21.959 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25843 | 0.25843 | 0.25843 | 0.0 | 1.15 Other | | 0.06042 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564538 ave 564538 max 564538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564538 Ave neighs/atom = 141.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.536990482043, Press = -0.156295113501837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15409.974 -15409.974 -15564.037 -15564.037 298.04404 298.04404 68918.072 68918.072 340.12155 340.12155 34000 -15414.371 -15414.371 -15564.283 -15564.283 290.0155 290.0155 68907.864 68907.864 497.15192 497.15192 Loop time of 22.0947 on 1 procs for 1000 steps with 4000 atoms Performance: 3.910 ns/day, 6.137 hours/ns, 45.260 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.675 | 21.675 | 21.675 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23852 | 0.23852 | 0.23852 | 0.0 | 1.08 Other | | 0.06056 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564468 ave 564468 max 564468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564468 Ave neighs/atom = 141.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.515924165935, Press = 0.277077763668611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15414.371 -15414.371 -15564.283 -15564.283 290.0155 290.0155 68907.864 68907.864 497.15192 497.15192 35000 -15410.198 -15410.198 -15562.69 -15562.69 295.00582 295.00582 68922.79 68922.79 369.03308 369.03308 Loop time of 20.3909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.237 ns/day, 5.664 hours/ns, 49.042 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.03 | 20.03 | 20.03 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071721 | 0.071721 | 0.071721 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22785 | 0.22785 | 0.22785 | 0.0 | 1.12 Other | | 0.06082 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564526 ave 564526 max 564526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564526 Ave neighs/atom = 141.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.507902433757, Press = -0.263997680439878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15410.198 -15410.198 -15562.69 -15562.69 295.00582 295.00582 68922.79 68922.79 369.03308 369.03308 36000 -15415.812 -15415.812 -15566.164 -15566.164 290.86582 290.86582 68905.901 68905.901 291.87939 291.87939 Loop time of 22.0279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.922 ns/day, 6.119 hours/ns, 45.397 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.656 | 21.656 | 21.656 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070971 | 0.070971 | 0.070971 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28014 | 0.28014 | 0.28014 | 0.0 | 1.27 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564636 ave 564636 max 564636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564636 Ave neighs/atom = 141.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.51607582406, Press = -0.124834888269549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15415.812 -15415.812 -15566.164 -15566.164 290.86582 290.86582 68905.901 68905.901 291.87939 291.87939 37000 -15411.172 -15411.172 -15560.386 -15560.386 288.66412 288.66412 68968.013 68968.013 -426.62366 -426.62366 Loop time of 20.5661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.201 ns/day, 5.713 hours/ns, 48.624 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.176 | 20.176 | 20.176 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13111 | 0.13111 | 0.13111 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23844 | 0.23844 | 0.23844 | 0.0 | 1.16 Other | | 0.02024 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564210 ave 564210 max 564210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564210 Ave neighs/atom = 141.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.467145938959, Press = 1.16410897981054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15411.172 -15411.172 -15560.386 -15560.386 288.66412 288.66412 68968.013 68968.013 -426.62366 -426.62366 38000 -15414.613 -15414.613 -15566.79 -15566.79 294.39682 294.39682 68967.532 68967.532 -1226.6646 -1226.6646 Loop time of 23.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 3.705 ns/day, 6.477 hours/ns, 42.886 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.846 | 22.846 | 22.846 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2996 | 0.2996 | 0.2996 | 0.0 | 1.28 Other | | 0.06068 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564276 ave 564276 max 564276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564276 Ave neighs/atom = 141.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.485643576791, Press = -0.445669902739319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15414.613 -15414.613 -15566.79 -15566.79 294.39682 294.39682 68967.532 68967.532 -1226.6646 -1226.6646 39000 -15406.292 -15406.292 -15559.448 -15559.448 296.29019 296.29019 68960.972 68960.972 -85.011706 -85.011706 Loop time of 21.8861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.691 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.465 | 21.465 | 21.465 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071134 | 0.071134 | 0.071134 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32888 | 0.32888 | 0.32888 | 0.0 | 1.50 Other | | 0.02089 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564034 ave 564034 max 564034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564034 Ave neighs/atom = 141.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.48762843506, Press = -0.237764879663507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15406.292 -15406.292 -15559.448 -15559.448 296.29019 296.29019 68960.972 68960.972 -85.011706 -85.011706 40000 -15409.002 -15409.002 -15562.867 -15562.867 297.66177 297.66177 68954.638 68954.638 -376.9349 -376.9349 Loop time of 23.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 3.719 ns/day, 6.453 hours/ns, 43.047 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.75 | 22.75 | 22.75 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091097 | 0.091097 | 0.091097 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34859 | 0.34859 | 0.34859 | 0.0 | 1.50 Other | | 0.04024 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564230 ave 564230 max 564230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564230 Ave neighs/atom = 141.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.523929142258, Press = 0.4302110876789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15409.002 -15409.002 -15562.867 -15562.867 297.66177 297.66177 68954.638 68954.638 -376.9349 -376.9349 41000 -15415.304 -15415.304 -15565.587 -15565.587 290.73165 290.73165 68896.874 68896.874 519.72277 519.72277 Loop time of 21.4159 on 1 procs for 1000 steps with 4000 atoms Performance: 4.034 ns/day, 5.949 hours/ns, 46.694 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.944 | 20.944 | 20.944 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29867 | 0.29867 | 0.29867 | 0.0 | 1.39 Other | | 0.06044 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564104 ave 564104 max 564104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564104 Ave neighs/atom = 141.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.518779108078, Press = -0.136235798976625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15415.304 -15415.304 -15565.587 -15565.587 290.73165 290.73165 68896.874 68896.874 519.72277 519.72277 42000 -15412.431 -15412.431 -15565.392 -15565.392 295.91235 295.91235 68913.201 68913.201 178.61614 178.61614 Loop time of 20.6074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.526 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.095 | 20.095 | 20.095 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091399 | 0.091399 | 0.091399 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40019 | 0.40019 | 0.40019 | 0.0 | 1.94 Other | | 0.02054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564384 ave 564384 max 564384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564384 Ave neighs/atom = 141.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.514856173303, Press = 0.542792372989702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15412.431 -15412.431 -15565.392 -15565.392 295.91235 295.91235 68913.201 68913.201 178.61614 178.61614 43000 -15413.789 -15413.789 -15566.166 -15566.166 294.78417 294.78417 68928.144 68928.144 -289.63872 -289.63872 Loop time of 22.5563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.266 hours/ns, 44.333 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.045 | 22.045 | 22.045 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15135 | 0.15135 | 0.15135 | 0.0 | 0.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31937 | 0.31937 | 0.31937 | 0.0 | 1.42 Other | | 0.0405 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564152 ave 564152 max 564152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564152 Ave neighs/atom = 141.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.496025178338, Press = 0.710977646415242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15413.789 -15413.789 -15566.166 -15566.166 294.78417 294.78417 68928.144 68928.144 -289.63872 -289.63872 44000 -15410.648 -15410.648 -15562.802 -15562.802 294.35115 294.35115 68862.971 68862.971 1755.9046 1755.9046 Loop time of 22.177 on 1 procs for 1000 steps with 4000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.092 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.675 | 21.675 | 21.675 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.50 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.3299 | 0.3299 | 0.3299 | 0.0 | 1.49 Other | | 0.06049 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564008 ave 564008 max 564008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564008 Ave neighs/atom = 141.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.50812679572, Press = -0.19899137577601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15410.648 -15410.648 -15562.802 -15562.802 294.35115 294.35115 68862.971 68862.971 1755.9046 1755.9046 45000 -15415.733 -15415.733 -15565.323 -15565.323 289.39168 289.39168 68997.849 68997.849 -1764.9079 -1764.9079 Loop time of 21.7258 on 1 procs for 1000 steps with 4000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.028 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.314 | 21.314 | 21.314 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091498 | 0.091498 | 0.091498 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27954 | 0.27954 | 0.27954 | 0.0 | 1.29 Other | | 0.0404 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564610 ave 564610 max 564610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564610 Ave neighs/atom = 141.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.513046301546, Press = 0.680149207325549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15415.733 -15415.733 -15565.323 -15565.323 289.39168 289.39168 68997.849 68997.849 -1764.9079 -1764.9079 46000 -15412.266 -15412.266 -15563.236 -15563.236 292.0619 292.0619 68944.115 68944.115 -264.77739 -264.77739 Loop time of 19.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.336 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.515 | 19.515 | 19.515 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071405 | 0.071405 | 0.071405 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25992 | 0.25992 | 0.25992 | 0.0 | 1.31 Other | | 0.0204 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563732 ave 563732 max 563732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563732 Ave neighs/atom = 140.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.48027077884, Press = -0.180041549191493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15412.266 -15412.266 -15563.236 -15563.236 292.0619 292.0619 68944.115 68944.115 -264.77739 -264.77739 47000 -15414.235 -15414.235 -15564.565 -15564.565 290.82266 290.82266 68929.75 68929.75 -103.33566 -103.33566 Loop time of 20.9643 on 1 procs for 1000 steps with 4000 atoms Performance: 4.121 ns/day, 5.823 hours/ns, 47.700 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.597 | 20.597 | 20.597 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091413 | 0.091413 | 0.091413 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25586 | 0.25586 | 0.25586 | 0.0 | 1.22 Other | | 0.02038 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564192 ave 564192 max 564192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564192 Ave neighs/atom = 141.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.489311337339, Press = 0.0953424855667276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15414.235 -15414.235 -15564.565 -15564.565 290.82266 290.82266 68929.75 68929.75 -103.33566 -103.33566 48000 -15409.337 -15409.337 -15562.264 -15562.264 295.84759 295.84759 68997.319 68997.319 -1255.1292 -1255.1292 Loop time of 19.3897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.574 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.059 | 19.059 | 19.059 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05101 | 0.05101 | 0.05101 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21925 | 0.21925 | 0.21925 | 0.0 | 1.13 Other | | 0.06048 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564170 ave 564170 max 564170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564170 Ave neighs/atom = 141.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.470658226021, Press = 0.257520471288356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15409.337 -15409.337 -15562.264 -15562.264 295.84759 295.84759 68997.319 68997.319 -1255.1292 -1255.1292 49000 -15415.371 -15415.371 -15563.529 -15563.529 286.62125 286.62125 68917.198 68917.198 320.56029 320.56029 Loop time of 21.0174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.111 ns/day, 5.838 hours/ns, 47.580 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.627 | 20.627 | 20.627 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25843 | 0.25843 | 0.25843 | 0.0 | 1.23 Other | | 0.02044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563960 ave 563960 max 563960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563960 Ave neighs/atom = 140.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.438438488748, Press = -0.494632925341408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15415.371 -15415.371 -15563.529 -15563.529 286.62125 286.62125 68917.198 68917.198 320.56029 320.56029 50000 -15412.931 -15412.931 -15563.909 -15563.909 292.07787 292.07787 68910.841 68910.841 421.22882 421.22882 Loop time of 19.3806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.384 hours/ns, 51.598 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.049 | 19.049 | 19.049 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051342 | 0.051342 | 0.051342 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23907 | 0.23907 | 0.23907 | 0.0 | 1.23 Other | | 0.04081 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563920 ave 563920 max 563920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563920 Ave neighs/atom = 140.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.424258910584, Press = -0.0605420869171866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15412.931 -15412.931 -15563.909 -15563.909 292.07787 292.07787 68910.841 68910.841 421.22882 421.22882 51000 -15417.623 -15417.623 -15567.522 -15567.522 289.99068 289.99068 68857.903 68857.903 1200.8579 1200.8579 Loop time of 19.5372 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.427 hours/ns, 51.184 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.077 | 19.077 | 19.077 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090881 | 0.090881 | 0.090881 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33914 | 0.33914 | 0.33914 | 0.0 | 1.74 Other | | 0.03052 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564110 ave 564110 max 564110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564110 Ave neighs/atom = 141.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.425906538947, Press = 0.0114784967717538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15417.623 -15417.623 -15567.522 -15567.522 289.99068 289.99068 68857.903 68857.903 1200.8579 1200.8579 52000 -15411.168 -15411.168 -15565.363 -15565.363 298.30234 298.30234 68882.503 68882.503 937.23105 937.23105 Loop time of 19.1867 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.119 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.801 | 18.801 | 18.801 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051933 | 0.051933 | 0.051933 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31347 | 0.31347 | 0.31347 | 0.0 | 1.63 Other | | 0.02047 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564260 ave 564260 max 564260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564260 Ave neighs/atom = 141.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.410946735539, Press = 0.694137438253227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15411.168 -15411.168 -15565.363 -15565.363 298.30234 298.30234 68882.503 68882.503 937.23105 937.23105 53000 -15411.843 -15411.843 -15562.766 -15562.766 291.97082 291.97082 69001.383 69001.383 -1515.4856 -1515.4856 Loop time of 17.6623 on 1 procs for 1000 steps with 4000 atoms Performance: 4.892 ns/day, 4.906 hours/ns, 56.618 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.31 | 17.31 | 17.31 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22962 | 0.22962 | 0.22962 | 0.0 | 1.30 Other | | 0.02099 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564366 ave 564366 max 564366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564366 Ave neighs/atom = 141.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.408078523685, Press = -0.290229458334757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15411.843 -15411.843 -15562.766 -15562.766 291.97082 291.97082 69001.383 69001.383 -1515.4856 -1515.4856 54000 -15415.792 -15415.792 -15564.129 -15564.129 286.96644 286.96644 68889.325 68889.325 915.96453 915.96453 Loop time of 19.5316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.199 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.221 | 19.221 | 19.221 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070889 | 0.070889 | 0.070889 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21905 | 0.21905 | 0.21905 | 0.0 | 1.12 Other | | 0.02057 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563964 ave 563964 max 563964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563964 Ave neighs/atom = 140.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.405386964098, Press = -0.255114578039967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15415.792 -15415.792 -15564.129 -15564.129 286.96644 286.96644 68889.325 68889.325 915.96453 915.96453 55000 -15410.21 -15410.21 -15559.547 -15559.547 288.90327 288.90327 69009.564 69009.564 -1290.8692 -1290.8692 Loop time of 21.2892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.058 ns/day, 5.914 hours/ns, 46.972 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.85 | 20.85 | 20.85 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090592 | 0.090592 | 0.090592 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31836 | 0.31836 | 0.31836 | 0.0 | 1.50 Other | | 0.03018 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564326 ave 564326 max 564326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564326 Ave neighs/atom = 141.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.388428442432, Press = 0.293191682563066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15410.21 -15410.21 -15559.547 -15559.547 288.90327 288.90327 69009.564 69009.564 -1290.8692 -1290.8692 56000 -15415.12 -15415.12 -15565.595 -15565.595 291.10348 291.10348 68905.936 68905.936 303.74629 303.74629 Loop time of 21.291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.058 ns/day, 5.914 hours/ns, 46.968 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.778 | 20.778 | 20.778 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34074 | 0.34074 | 0.34074 | 0.0 | 1.60 Other | | 0.02054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564116 ave 564116 max 564116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564116 Ave neighs/atom = 141.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.397375720756, Press = -0.633640106719114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15415.12 -15415.12 -15565.595 -15565.595 291.10348 291.10348 68905.936 68905.936 303.74629 303.74629 57000 -15409.673 -15409.673 -15563.052 -15563.052 296.72138 296.72138 68945.968 68945.968 -228.70068 -228.70068 Loop time of 21.384 on 1 procs for 1000 steps with 4000 atoms Performance: 4.040 ns/day, 5.940 hours/ns, 46.764 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.972 | 20.972 | 20.972 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11159 | 0.11159 | 0.11159 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27981 | 0.27981 | 0.27981 | 0.0 | 1.31 Other | | 0.02066 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564366 ave 564366 max 564366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564366 Ave neighs/atom = 141.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.395064849087, Press = 0.210855348901263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15409.673 -15409.673 -15563.052 -15563.052 296.72138 296.72138 68945.968 68945.968 -228.70068 -228.70068 58000 -15412.014 -15412.014 -15563.075 -15563.075 292.23933 292.23933 68931.152 68931.152 88.66273 88.66273 Loop time of 20.5981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.722 hours/ns, 48.548 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.137 | 20.137 | 20.137 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071121 | 0.071121 | 0.071121 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3492 | 0.3492 | 0.3492 | 0.0 | 1.70 Other | | 0.04052 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564140 ave 564140 max 564140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564140 Ave neighs/atom = 141.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.404286323077, Press = -0.48112129510813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15412.014 -15412.014 -15563.075 -15563.075 292.23933 292.23933 68931.152 68931.152 88.66273 88.66273 59000 -15417.813 -15417.813 -15567.149 -15567.149 288.90057 288.90057 68850.577 68850.577 1433.2313 1433.2313 Loop time of 19.948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.130 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.509 | 19.509 | 19.509 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05086 | 0.05086 | 0.05086 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32728 | 0.32728 | 0.32728 | 0.0 | 1.64 Other | | 0.06041 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564316 ave 564316 max 564316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564316 Ave neighs/atom = 141.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.372438464618, Press = 0.254863365633626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15417.813 -15417.813 -15567.149 -15567.149 288.90057 288.90057 68850.577 68850.577 1433.2313 1433.2313 60000 -15408.494 -15408.494 -15562.607 -15562.607 298.14153 298.14153 68958.388 68958.388 -435.90039 -435.90039 Loop time of 18.3743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.424 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.944 | 17.944 | 17.944 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091257 | 0.091257 | 0.091257 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28894 | 0.28894 | 0.28894 | 0.0 | 1.57 Other | | 0.05049 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564242 ave 564242 max 564242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564242 Ave neighs/atom = 141.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.375914410995, Press = 0.0881834291083943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15408.494 -15408.494 -15562.607 -15562.607 298.14153 298.14153 68958.388 68958.388 -435.90039 -435.90039 61000 -15413.066 -15413.066 -15564.932 -15564.932 293.7951 293.7951 68942.781 68942.781 -442.48107 -442.48107 Loop time of 17.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 4.846 ns/day, 4.953 hours/ns, 56.084 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.499 | 17.499 | 17.499 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071059 | 0.071059 | 0.071059 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2396 | 0.2396 | 0.2396 | 0.0 | 1.34 Other | | 0.02061 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564322 ave 564322 max 564322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564322 Ave neighs/atom = 141.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.372982584305, Press = -0.39677438702047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15413.066 -15413.066 -15564.932 -15564.932 293.7951 293.7951 68942.781 68942.781 -442.48107 -442.48107 62000 -15406.946 -15406.946 -15561.598 -15561.598 299.18509 299.18509 68896.152 68896.152 1141.8644 1141.8644 Loop time of 17.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 4.887 ns/day, 4.911 hours/ns, 56.567 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.366 | 17.366 | 17.366 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05105 | 0.05105 | 0.05105 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22034 | 0.22034 | 0.22034 | 0.0 | 1.25 Other | | 0.04049 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564166 ave 564166 max 564166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564166 Ave neighs/atom = 141.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.397718261334, Press = -0.20884964993662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15406.946 -15406.946 -15561.598 -15561.598 299.18509 299.18509 68896.152 68896.152 1141.8644 1141.8644 63000 -15417.129 -15417.129 -15567.347 -15567.347 290.60695 290.60695 68933.938 68933.938 -547.86908 -547.86908 Loop time of 16.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 5.100 ns/day, 4.706 hours/ns, 59.027 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.529 | 16.529 | 16.529 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071707 | 0.071707 | 0.071707 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27999 | 0.27999 | 0.27999 | 0.0 | 1.65 Other | | 0.06075 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564544 ave 564544 max 564544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564544 Ave neighs/atom = 141.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.393840633278, Press = -0.317180251542891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15417.129 -15417.129 -15567.347 -15567.347 290.60695 290.60695 68933.938 68933.938 -547.86908 -547.86908 64000 -15412.487 -15412.487 -15563.648 -15563.648 292.43226 292.43226 68866.307 68866.307 1512.3958 1512.3958 Loop time of 17.7895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.857 ns/day, 4.942 hours/ns, 56.213 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.498 | 17.498 | 17.498 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071716 | 0.071716 | 0.071716 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19895 | 0.19895 | 0.19895 | 0.0 | 1.12 Other | | 0.02052 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564084 ave 564084 max 564084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564084 Ave neighs/atom = 141.021 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.385492910102, Press = -0.501319404391337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15412.487 -15412.487 -15563.648 -15563.648 292.43226 292.43226 68866.307 68866.307 1512.3958 1512.3958 65000 -15409.603 -15409.603 -15561.696 -15561.696 294.23527 294.23527 68965.76 68965.76 -556.57544 -556.57544 Loop time of 17.7142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.452 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.344 | 17.344 | 17.344 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098846 | 0.098846 | 0.098846 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25095 | 0.25095 | 0.25095 | 0.0 | 1.42 Other | | 0.02062 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564672 ave 564672 max 564672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564672 Ave neighs/atom = 141.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.390537190781, Press = 0.0135407296165079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15409.603 -15409.603 -15561.696 -15561.696 294.23527 294.23527 68965.76 68965.76 -556.57544 -556.57544 66000 -15415.45 -15415.45 -15567.714 -15567.714 294.56505 294.56505 68883.102 68883.102 643.3484 643.3484 Loop time of 16.4405 on 1 procs for 1000 steps with 4000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.825 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.089 | 16.089 | 16.089 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091234 | 0.091234 | 0.091234 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21946 | 0.21946 | 0.21946 | 0.0 | 1.33 Other | | 0.04044 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564014 ave 564014 max 564014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564014 Ave neighs/atom = 141.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.378414380091, Press = -0.152409516881836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15415.45 -15415.45 -15567.714 -15567.714 294.56505 294.56505 68883.102 68883.102 643.3484 643.3484 67000 -15406.672 -15406.672 -15561.252 -15561.252 299.04513 299.04513 68959.571 68959.571 -299.16976 -299.16976 Loop time of 18.6562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.601 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.264 | 18.264 | 18.264 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05169 | 0.05169 | 0.05169 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31953 | 0.31953 | 0.31953 | 0.0 | 1.71 Other | | 0.02079 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564240 ave 564240 max 564240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564240 Ave neighs/atom = 141.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.387725541347, Press = -0.0648553156244508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15406.672 -15406.672 -15561.252 -15561.252 299.04513 299.04513 68959.571 68959.571 -299.16976 -299.16976 68000 -15412.413 -15412.413 -15562.277 -15562.277 289.92276 289.92276 68926.308 68926.308 351.63452 351.63452 Loop time of 16.7884 on 1 procs for 1000 steps with 4000 atoms Performance: 5.146 ns/day, 4.663 hours/ns, 59.565 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.444 | 16.444 | 16.444 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071713 | 0.071713 | 0.071713 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23181 | 0.23181 | 0.23181 | 0.0 | 1.38 Other | | 0.04102 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564130 ave 564130 max 564130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564130 Ave neighs/atom = 141.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.384018521998, Press = -0.0457422977710552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15412.413 -15412.413 -15562.277 -15562.277 289.92276 289.92276 68926.308 68926.308 351.63452 351.63452 69000 -15416.896 -15416.896 -15564.48 -15564.48 285.51223 285.51223 68924.934 68924.934 -32.837169 -32.837169 Loop time of 14.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 5.864 ns/day, 4.093 hours/ns, 67.874 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.462 | 14.462 | 14.462 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051267 | 0.051267 | 0.051267 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19928 | 0.19928 | 0.19928 | 0.0 | 1.35 Other | | 0.02048 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564342 ave 564342 max 564342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564342 Ave neighs/atom = 141.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.376922366673, Press = 0.445934308834948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15416.896 -15416.896 -15564.48 -15564.48 285.51223 285.51223 68924.934 68924.934 -32.837169 -32.837169 70000 -15408.831 -15408.831 -15561.755 -15561.755 295.84076 295.84076 69079.834 69079.834 -3167.6092 -3167.6092 Loop time of 13.9458 on 1 procs for 1000 steps with 4000 atoms Performance: 6.195 ns/day, 3.874 hours/ns, 71.706 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.714 | 13.714 | 13.714 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051848 | 0.051848 | 0.051848 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15903 | 0.15903 | 0.15903 | 0.0 | 1.14 Other | | 0.02042 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564074 ave 564074 max 564074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564074 Ave neighs/atom = 141.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.389657781643, Press = -0.856675567567698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15408.831 -15408.831 -15561.755 -15561.755 295.84076 295.84076 69079.834 69079.834 -3167.6092 -3167.6092 71000 -15410.861 -15410.861 -15562.543 -15562.543 293.43839 293.43839 68903.423 68903.423 805.72687 805.72687 Loop time of 18.2737 on 1 procs for 1000 steps with 4000 atoms Performance: 4.728 ns/day, 5.076 hours/ns, 54.723 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.939 | 17.939 | 17.939 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052336 | 0.052336 | 0.052336 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21184 | 0.21184 | 0.21184 | 0.0 | 1.16 Other | | 0.07061 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563544 ave 563544 max 563544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563544 Ave neighs/atom = 140.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.401806774468, Press = 0.161107063895237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15410.861 -15410.861 -15562.543 -15562.543 293.43839 293.43839 68903.423 68903.423 805.72687 805.72687 72000 -15411.118 -15411.118 -15562.434 -15562.434 292.73019 292.73019 68944.472 68944.472 -116.53292 -116.53292 Loop time of 22.812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.787 ns/day, 6.337 hours/ns, 43.837 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.386 | 22.386 | 22.386 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092378 | 0.092378 | 0.092378 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31256 | 0.31256 | 0.31256 | 0.0 | 1.37 Other | | 0.02078 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564292 ave 564292 max 564292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564292 Ave neighs/atom = 141.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.382916858519, Press = 0.585485644413283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -15411.118 -15411.118 -15562.434 -15562.434 292.73019 292.73019 68944.472 68944.472 -116.53292 -116.53292 73000 -15414.231 -15414.231 -15563.386 -15563.386 288.55048 288.55048 68978.973 68978.973 -1103.6757 -1103.6757 Loop time of 19.8554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.515 hours/ns, 50.364 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.478 | 19.478 | 19.478 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072554 | 0.072554 | 0.072554 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2636 | 0.2636 | 0.2636 | 0.0 | 1.33 Other | | 0.041 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564236 ave 564236 max 564236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564236 Ave neighs/atom = 141.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.397640434949, Press = -0.490674952358835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -15414.231 -15414.231 -15563.386 -15563.386 288.55048 288.55048 68978.973 68978.973 -1103.6757 -1103.6757 74000 -15410.593 -15410.593 -15562.654 -15562.654 294.17272 294.17272 68960.705 68960.705 -497.44704 -497.44704 Loop time of 21.2479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.066 ns/day, 5.902 hours/ns, 47.063 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.676 | 20.676 | 20.676 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13438 | 0.13438 | 0.13438 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37662 | 0.37662 | 0.37662 | 0.0 | 1.77 Other | | 0.06096 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563984 ave 563984 max 563984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563984 Ave neighs/atom = 140.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.396486432835, Press = -0.1619261981107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -15410.593 -15410.593 -15562.654 -15562.654 294.17272 294.17272 68960.705 68960.705 -497.44704 -497.44704 75000 -15415.057 -15415.057 -15566.34 -15566.34 292.66722 292.66722 68960.182 68960.182 -998.55381 -998.55381 Loop time of 19.9912 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.022 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.514 | 19.514 | 19.514 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071779 | 0.071779 | 0.071779 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38235 | 0.38235 | 0.38235 | 0.0 | 1.91 Other | | 0.02276 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564250 ave 564250 max 564250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564250 Ave neighs/atom = 141.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.393876194143, Press = -0.325316291800723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -15415.057 -15415.057 -15566.34 -15566.34 292.66722 292.66722 68960.182 68960.182 -998.55381 -998.55381 76000 -15410.711 -15410.711 -15563.026 -15563.026 294.66361 294.66361 68931.761 68931.761 138.4465 138.4465 Loop time of 16.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 59.940 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.366 | 16.366 | 16.366 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072123 | 0.072123 | 0.072123 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22464 | 0.22464 | 0.22464 | 0.0 | 1.35 Other | | 0.02067 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563918 ave 563918 max 563918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563918 Ave neighs/atom = 140.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.378537874233, Press = -0.152387626648387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -15410.711 -15410.711 -15563.026 -15563.026 294.66361 294.66361 68931.761 68931.761 138.4465 138.4465 77000 -15411.483 -15411.483 -15564 -15564 295.05408 295.05408 68903.574 68903.574 618.09358 618.09358 Loop time of 19.4823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.435 ns/day, 5.412 hours/ns, 51.329 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.142 | 19.142 | 19.142 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10237 | 0.10237 | 0.10237 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20209 | 0.20209 | 0.20209 | 0.0 | 1.04 Other | | 0.03617 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564178 ave 564178 max 564178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564178 Ave neighs/atom = 141.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.375523200087, Press = -0.0398843383567006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -15411.483 -15411.483 -15564 -15564 295.05408 295.05408 68903.574 68903.574 618.09358 618.09358 78000 -15414.972 -15414.972 -15565.556 -15565.556 291.31608 291.31608 68925.701 68925.701 -45.358483 -45.358483 Loop time of 21.8952 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.672 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.407 | 21.407 | 21.407 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14287 | 0.14287 | 0.14287 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30392 | 0.30392 | 0.30392 | 0.0 | 1.39 Other | | 0.04088 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563904 ave 563904 max 563904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563904 Ave neighs/atom = 140.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.37632622072, Press = -0.532960368328521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -15414.972 -15414.972 -15565.556 -15565.556 291.31608 291.31608 68925.701 68925.701 -45.358483 -45.358483 79000 -15412.185 -15412.185 -15563.51 -15563.51 292.74748 292.74748 68881.195 68881.195 1242.7801 1242.7801 Loop time of 17.3489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.819 hours/ns, 57.640 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.023 | 17.023 | 17.023 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082265 | 0.082265 | 0.082265 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2228 | 0.2228 | 0.2228 | 0.0 | 1.28 Other | | 0.02114 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564192 ave 564192 max 564192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564192 Ave neighs/atom = 141.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.370821658337, Press = -0.0513370700060203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -15412.185 -15412.185 -15563.51 -15563.51 292.74748 292.74748 68881.195 68881.195 1242.7801 1242.7801 80000 -15414.192 -15414.192 -15566.829 -15566.829 295.28704 295.28704 68948.885 68948.885 -796.2708 -796.2708 Loop time of 17.8261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.847 ns/day, 4.952 hours/ns, 56.098 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.408 | 17.408 | 17.408 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.63 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.28409 | 0.28409 | 0.28409 | 0.0 | 1.59 Other | | 0.02109 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564118 ave 564118 max 564118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564118 Ave neighs/atom = 141.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.378964889048, Press = -0.148765262966232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -15414.192 -15414.192 -15566.829 -15566.829 295.28704 295.28704 68948.885 68948.885 -796.2708 -796.2708 81000 -15416.17 -15416.17 -15566.055 -15566.055 289.9628 289.9628 68870.688 68870.688 1087.7716 1087.7716 Loop time of 21.0231 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.840 hours/ns, 47.567 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05232 | 0.05232 | 0.05232 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30286 | 0.30286 | 0.30286 | 0.0 | 1.44 Other | | 0.06077 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564104 ave 564104 max 564104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564104 Ave neighs/atom = 141.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.362433745072, Press = 0.010707418322468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -15416.17 -15416.17 -15566.055 -15566.055 289.9628 289.9628 68870.688 68870.688 1087.7716 1087.7716 82000 -15413.713 -15413.713 -15564.477 -15564.477 291.66174 291.66174 68937.662 68937.662 -254.31477 -254.31477 Loop time of 18.9288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.258 hours/ns, 52.830 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.568 | 18.568 | 18.568 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13034 | 0.13034 | 0.13034 | 0.0 | 0.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2099 | 0.2099 | 0.2099 | 0.0 | 1.11 Other | | 0.02081 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564224 ave 564224 max 564224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564224 Ave neighs/atom = 141.056 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.352785323757, Press = 0.479677086114915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -15413.713 -15413.713 -15564.477 -15564.477 291.66174 291.66174 68937.662 68937.662 -254.31477 -254.31477 83000 -15408.58 -15408.58 -15559.498 -15559.498 291.96197 291.96197 69032.108 69032.108 -1780.0359 -1780.0359 Loop time of 17.6727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.584 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.314 | 17.314 | 17.314 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053645 | 0.053645 | 0.053645 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26419 | 0.26419 | 0.26419 | 0.0 | 1.49 Other | | 0.04091 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564234 ave 564234 max 564234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564234 Ave neighs/atom = 141.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.351130888302, Press = -0.262886820919175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -15408.58 -15408.58 -15559.498 -15559.498 291.96197 291.96197 69032.108 69032.108 -1780.0359 -1780.0359 84000 -15412.241 -15412.241 -15563.499 -15563.499 292.61874 292.61874 68957.144 68957.144 -602.02592 -602.02592 Loop time of 18.7515 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.209 hours/ns, 53.329 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072706 | 0.072706 | 0.072706 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28384 | 0.28384 | 0.28384 | 0.0 | 1.51 Other | | 0.02116 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564118 ave 564118 max 564118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564118 Ave neighs/atom = 141.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.366304858731, Press = -0.126904839115623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -15412.241 -15412.241 -15563.499 -15563.499 292.61874 292.61874 68957.144 68957.144 -602.02592 -602.02592 85000 -15411.257 -15411.257 -15562.992 -15562.992 293.54215 293.54215 68951.963 68951.963 -391.30315 -391.30315 Loop time of 19.2597 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.922 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.904 | 18.904 | 18.904 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052463 | 0.052463 | 0.052463 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24276 | 0.24276 | 0.24276 | 0.0 | 1.26 Other | | 0.06068 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564136 ave 564136 max 564136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564136 Ave neighs/atom = 141.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.372437754833, Press = -0.29753931075215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -15411.257 -15411.257 -15562.992 -15562.992 293.54215 293.54215 68951.963 68951.963 -391.30315 -391.30315 86000 -15415.398 -15415.398 -15565.523 -15565.523 290.42666 290.42666 68861.608 68861.608 1438.2001 1438.2001 Loop time of 20.998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.115 ns/day, 5.833 hours/ns, 47.624 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.443 | 20.443 | 20.443 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091076 | 0.091076 | 0.091076 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38262 | 0.38262 | 0.38262 | 0.0 | 1.82 Other | | 0.08076 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564254 ave 564254 max 564254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564254 Ave neighs/atom = 141.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.357324310928, Press = -0.117438457995654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -15415.398 -15415.398 -15565.523 -15565.523 290.42666 290.42666 68861.608 68861.608 1438.2001 1438.2001 87000 -15408.668 -15408.668 -15562.379 -15562.379 297.36505 297.36505 68984.427 68984.427 -1062.2217 -1062.2217 Loop time of 19.3313 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.730 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.014 | 19.014 | 19.014 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092489 | 0.092489 | 0.092489 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20347 | 0.20347 | 0.20347 | 0.0 | 1.05 Other | | 0.02102 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564328 ave 564328 max 564328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564328 Ave neighs/atom = 141.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.36681496708, Press = 0.233654153037434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -15408.668 -15408.668 -15562.379 -15562.379 297.36505 297.36505 68984.427 68984.427 -1062.2217 -1062.2217 88000 -15415.431 -15415.431 -15564.109 -15564.109 287.62767 287.62767 68958.416 68958.416 -764.42159 -764.42159 Loop time of 18.6537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.182 hours/ns, 53.609 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.282 | 18.282 | 18.282 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092834 | 0.092834 | 0.092834 | 0.0 | 0.50 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25802 | 0.25802 | 0.25802 | 0.0 | 1.38 Other | | 0.02069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563974 ave 563974 max 563974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563974 Ave neighs/atom = 140.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.354426120098, Press = -0.503715718234227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -15415.431 -15415.431 -15564.109 -15564.109 287.62767 287.62767 68958.416 68958.416 -764.42159 -764.42159 89000 -15411.364 -15411.364 -15563.598 -15563.598 294.50707 294.50707 68892.228 68892.228 933.16506 933.16506 Loop time of 19.5937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.443 hours/ns, 51.037 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.198 | 19.198 | 19.198 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072258 | 0.072258 | 0.072258 | 0.0 | 0.37 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.30299 | 0.30299 | 0.30299 | 0.0 | 1.55 Other | | 0.02057 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563986 ave 563986 max 563986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563986 Ave neighs/atom = 140.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.35397460314, Press = -0.105306342269817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -15411.364 -15411.364 -15563.598 -15563.598 294.50707 294.50707 68892.228 68892.228 933.16506 933.16506 90000 -15412.178 -15412.178 -15564.884 -15564.884 295.4207 295.4207 68921.97 68921.97 87.418328 87.418328 Loop time of 20.274 on 1 procs for 1000 steps with 4000 atoms Performance: 4.262 ns/day, 5.632 hours/ns, 49.324 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.898 | 19.898 | 19.898 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07222 | 0.07222 | 0.07222 | 0.0 | 0.36 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.26241 | 0.26241 | 0.26241 | 0.0 | 1.29 Other | | 0.04076 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564452 ave 564452 max 564452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564452 Ave neighs/atom = 141.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.356772222557, Press = 0.230447309216524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -15412.178 -15412.178 -15564.884 -15564.884 295.4207 295.4207 68921.97 68921.97 87.418328 87.418328 91000 -15414.792 -15414.792 -15566.914 -15566.914 294.29092 294.29092 68964.312 68964.312 -1124.9579 -1124.9579 Loop time of 18.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.182 hours/ns, 53.609 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.182 | 18.182 | 18.182 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086779 | 0.086779 | 0.086779 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31397 | 0.31397 | 0.31397 | 0.0 | 1.68 Other | | 0.071 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563756 ave 563756 max 563756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563756 Ave neighs/atom = 140.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.367612348232, Press = -0.172294386080168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -15414.792 -15414.792 -15566.914 -15566.914 294.29092 294.29092 68964.312 68964.312 -1124.9579 -1124.9579 92000 -15411.495 -15411.495 -15562.354 -15562.354 291.84575 291.84575 68975.106 68975.106 -846.49513 -846.49513 Loop time of 19.4192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.495 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.082 | 19.082 | 19.082 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072554 | 0.072554 | 0.072554 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22341 | 0.22341 | 0.22341 | 0.0 | 1.15 Other | | 0.04091 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564078 ave 564078 max 564078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564078 Ave neighs/atom = 141.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 68932.986701556 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0