# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8664999604225163*${_u_distance} variable latticeconst_converted equal 2.8664999604225163*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86649996042252 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000310183 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23553.5200040217 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*1*${_u_distance}) variable V0_metal equal 23553.5200040217/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5200040217*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5200040217 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8561.4206 -8561.4206 -8632.0001 -8632.0001 273.15 273.15 23553.52 23553.52 3200.685 3200.685 1000 -8493.2528 -8493.2528 -8560.8038 -8560.8038 261.42952 261.42952 23754.301 23754.301 -153.68746 -153.68746 Loop time of 7.049 on 1 procs for 1000 steps with 2000 atoms Performance: 12.257 ns/day, 1.958 hours/ns, 141.864 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.612 | 6.612 | 6.612 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040662 | 0.040662 | 0.040662 | 0.0 | 0.58 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30547 | 0.30547 | 0.30547 | 0.0 | 4.33 Other | | 0.09087 | | | 1.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8493.2528 -8493.2528 -8560.8038 -8560.8038 261.42952 261.42952 23754.301 23754.301 -153.68746 -153.68746 2000 -8489.7689 -8489.7689 -8560.8565 -8560.8565 275.11646 275.11646 23783.349 23783.349 -2207.222 -2207.222 Loop time of 9.23029 on 1 procs for 1000 steps with 2000 atoms Performance: 9.360 ns/day, 2.564 hours/ns, 108.339 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4993 | 8.4993 | 8.4993 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 1.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58602 | 0.58602 | 0.58602 | 0.0 | 6.35 Other | | 0.01187 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120756 ave 120756 max 120756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120756 Ave neighs/atom = 60.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8489.7689 -8489.7689 -8560.8565 -8560.8565 275.11646 275.11646 23783.349 23783.349 -2207.222 -2207.222 3000 -8494.1324 -8494.1324 -8564.0812 -8564.0812 270.709 270.709 23740.405 23740.405 627.92047 627.92047 Loop time of 9.26864 on 1 procs for 1000 steps with 2000 atoms Performance: 9.322 ns/day, 2.575 hours/ns, 107.891 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6844 | 8.6844 | 8.6844 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15993 | 0.15993 | 0.15993 | 0.0 | 1.73 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.38238 | 0.38238 | 0.38238 | 0.0 | 4.13 Other | | 0.04192 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120564 ave 120564 max 120564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120564 Ave neighs/atom = 60.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8494.1324 -8494.1324 -8564.0812 -8564.0812 270.709 270.709 23740.405 23740.405 627.92047 627.92047 4000 -8489.5161 -8489.5161 -8561.1308 -8561.1308 277.15638 277.15638 23742.681 23742.681 898.22706 898.22706 Loop time of 10.0302 on 1 procs for 1000 steps with 2000 atoms Performance: 8.614 ns/day, 2.786 hours/ns, 99.698 timesteps/s 22.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2749 | 9.2749 | 9.2749 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21355 | 0.21355 | 0.21355 | 0.0 | 2.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46873 | 0.46873 | 0.46873 | 0.0 | 4.67 Other | | 0.07299 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120710 ave 120710 max 120710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120710 Ave neighs/atom = 60.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8489.5161 -8489.5161 -8561.1308 -8561.1308 277.15638 277.15638 23742.681 23742.681 898.22706 898.22706 5000 -8493.2066 -8493.2066 -8562.9255 -8562.9255 269.81938 269.81938 23773.832 23773.832 -1989.3425 -1989.3425 Loop time of 9.82272 on 1 procs for 1000 steps with 2000 atoms Performance: 8.796 ns/day, 2.729 hours/ns, 101.805 timesteps/s 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3978 | 9.3978 | 9.3978 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083392 | 0.083392 | 0.083392 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32752 | 0.32752 | 0.32752 | 0.0 | 3.33 Other | | 0.01399 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120674 ave 120674 max 120674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120674 Ave neighs/atom = 60.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 268.89714415236, Press = -13.9821991587026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8493.2066 -8493.2066 -8562.9255 -8562.9255 269.81938 269.81938 23773.832 23773.832 -1989.3425 -1989.3425 6000 -8491.9032 -8491.9032 -8560.2211 -8560.2211 264.39716 264.39716 23773.7 23773.7 -1390.1936 -1390.1936 Loop time of 9.34409 on 1 procs for 1000 steps with 2000 atoms Performance: 9.246 ns/day, 2.596 hours/ns, 107.019 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8788 | 8.8788 | 8.8788 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042692 | 0.042692 | 0.042692 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41085 | 0.41085 | 0.41085 | 0.0 | 4.40 Other | | 0.01174 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120542 ave 120542 max 120542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120542 Ave neighs/atom = 60.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.773470729393, Press = 60.5976202027833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8491.9032 -8491.9032 -8560.2211 -8560.2211 264.39716 264.39716 23773.7 23773.7 -1390.1936 -1390.1936 7000 -8492.3585 -8492.3585 -8562.2783 -8562.2783 270.59712 270.59712 23699.506 23699.506 4098.1568 4098.1568 Loop time of 10.332 on 1 procs for 1000 steps with 2000 atoms Performance: 8.362 ns/day, 2.870 hours/ns, 96.787 timesteps/s 22.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9064 | 9.9064 | 9.9064 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05352 | 0.05352 | 0.05352 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35979 | 0.35979 | 0.35979 | 0.0 | 3.48 Other | | 0.01229 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120582 ave 120582 max 120582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120582 Ave neighs/atom = 60.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.504446247616, Press = 51.1673247314351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8492.3585 -8492.3585 -8562.2783 -8562.2783 270.59712 270.59712 23699.506 23699.506 4098.1568 4098.1568 8000 -8492.9359 -8492.9359 -8561.9268 -8561.9268 267.00181 267.00181 23735.029 23735.029 1235.1818 1235.1818 Loop time of 9.95007 on 1 procs for 1000 steps with 2000 atoms Performance: 8.683 ns/day, 2.764 hours/ns, 100.502 timesteps/s 22.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4811 | 9.4811 | 9.4811 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37255 | 0.37255 | 0.37255 | 0.0 | 3.74 Other | | 0.07277 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120872 ave 120872 max 120872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120872 Ave neighs/atom = 60.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.705382846545, Press = -4.31243964302512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8492.9359 -8492.9359 -8561.9268 -8561.9268 267.00181 267.00181 23735.029 23735.029 1235.1818 1235.1818 9000 -8490.1681 -8490.1681 -8562.7412 -8562.7412 280.86535 280.86535 23771.12 23771.12 -1558.6696 -1558.6696 Loop time of 9.7816 on 1 procs for 1000 steps with 2000 atoms Performance: 8.833 ns/day, 2.717 hours/ns, 102.233 timesteps/s 22.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.304 | 9.304 | 9.304 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084247 | 0.084247 | 0.084247 | 0.0 | 0.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34125 | 0.34125 | 0.34125 | 0.0 | 3.49 Other | | 0.05209 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120774 ave 120774 max 120774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120774 Ave neighs/atom = 60.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.957354992289, Press = 0.896725469142263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8490.1681 -8490.1681 -8562.7412 -8562.7412 280.86535 280.86535 23771.12 23771.12 -1558.6696 -1558.6696 10000 -8492.5271 -8492.5271 -8560.8248 -8560.8248 264.31916 264.31916 23764.057 23764.057 -724.88435 -724.88435 Loop time of 8.72959 on 1 procs for 1000 steps with 2000 atoms Performance: 9.897 ns/day, 2.425 hours/ns, 114.553 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1955 | 8.1955 | 8.1955 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083895 | 0.083895 | 0.083895 | 0.0 | 0.96 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.34853 | 0.34853 | 0.34853 | 0.0 | 3.99 Other | | 0.1017 | | | 1.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120530 ave 120530 max 120530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120530 Ave neighs/atom = 60.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.274680161464, Press = 13.8933141499544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8492.5271 -8492.5271 -8560.8248 -8560.8248 264.31916 264.31916 23764.057 23764.057 -724.88435 -724.88435 11000 -8486.3202 -8486.3202 -8559.8981 -8559.8981 284.75406 284.75406 23734.567 23734.567 1871.7452 1871.7452 Loop time of 9.01899 on 1 procs for 1000 steps with 2000 atoms Performance: 9.580 ns/day, 2.505 hours/ns, 110.877 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4329 | 8.4329 | 8.4329 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063395 | 0.063395 | 0.063395 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.48062 | 0.48062 | 0.48062 | 0.0 | 5.33 Other | | 0.04202 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120708 ave 120708 max 120708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120708 Ave neighs/atom = 60.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.756037569307, Press = 12.5419299708938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8486.3202 -8486.3202 -8559.8981 -8559.8981 284.75406 284.75406 23734.567 23734.567 1871.7452 1871.7452 12000 -8492.1107 -8492.1107 -8564.0406 -8564.0406 278.37599 278.37599 23716.758 23716.758 2623.709 2623.709 Loop time of 8.91055 on 1 procs for 1000 steps with 2000 atoms Performance: 9.696 ns/day, 2.475 hours/ns, 112.227 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3007 | 8.3007 | 8.3007 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 1.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41922 | 0.41922 | 0.41922 | 0.0 | 4.70 Other | | 0.05766 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120818 ave 120818 max 120818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120818 Ave neighs/atom = 60.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.082840071552, Press = -6.88432511396774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8492.1107 -8492.1107 -8564.0406 -8564.0406 278.37599 278.37599 23716.758 23716.758 2623.709 2623.709 13000 -8491.2206 -8491.2206 -8561.4565 -8561.4565 271.82008 271.82008 23784.357 23784.357 -2512.1053 -2512.1053 Loop time of 8.67538 on 1 procs for 1000 steps with 2000 atoms Performance: 9.959 ns/day, 2.410 hours/ns, 115.269 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1078 | 8.1078 | 8.1078 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084028 | 0.084028 | 0.084028 | 0.0 | 0.97 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.43171 | 0.43171 | 0.43171 | 0.0 | 4.98 Other | | 0.05182 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120774 ave 120774 max 120774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120774 Ave neighs/atom = 60.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.97121440776, Press = -1.90651669803004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8491.2206 -8491.2206 -8561.4565 -8561.4565 271.82008 271.82008 23784.357 23784.357 -2512.1053 -2512.1053 14000 -8493.6318 -8493.6318 -8564.317 -8564.317 273.55931 273.55931 23763.739 23763.739 -1268.0634 -1268.0634 Loop time of 8.8768 on 1 procs for 1000 steps with 2000 atoms Performance: 9.733 ns/day, 2.466 hours/ns, 112.653 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2132 | 8.2132 | 8.2132 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17307 | 0.17307 | 0.17307 | 0.0 | 1.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41867 | 0.41867 | 0.41867 | 0.0 | 4.72 Other | | 0.07184 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120484 ave 120484 max 120484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120484 Ave neighs/atom = 60.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.059160504177, Press = 7.58930159857443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8493.6318 -8493.6318 -8564.317 -8564.317 273.55931 273.55931 23763.739 23763.739 -1268.0634 -1268.0634 15000 -8487.9611 -8487.9611 -8560.05 -8560.05 278.99143 278.99143 23742.676 23742.676 1278.0753 1278.0753 Loop time of 9.2843 on 1 procs for 1000 steps with 2000 atoms Performance: 9.306 ns/day, 2.579 hours/ns, 107.709 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9005 | 8.9005 | 8.9005 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07303 | 0.07303 | 0.07303 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26879 | 0.26879 | 0.26879 | 0.0 | 2.90 Other | | 0.0419 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120608 ave 120608 max 120608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120608 Ave neighs/atom = 60.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.176470736637, Press = 5.87647529012882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8487.9611 -8487.9611 -8560.05 -8560.05 278.99143 278.99143 23742.676 23742.676 1278.0753 1278.0753 16000 -8491.9196 -8491.9196 -8563.0308 -8563.0308 275.20771 275.20771 23740.95 23740.95 873.30513 873.30513 Loop time of 9.39564 on 1 procs for 1000 steps with 2000 atoms Performance: 9.196 ns/day, 2.610 hours/ns, 106.432 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9239 | 8.9239 | 8.9239 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02367 | 0.02367 | 0.02367 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40303 | 0.40303 | 0.40303 | 0.0 | 4.29 Other | | 0.04501 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120776 ave 120776 max 120776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120776 Ave neighs/atom = 60.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.268608068863, Press = 0.309617405454606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8491.9196 -8491.9196 -8563.0308 -8563.0308 275.20771 275.20771 23740.95 23740.95 873.30513 873.30513 17000 -8491.3947 -8491.3947 -8560.9445 -8560.9445 269.16476 269.16476 23791.525 23791.525 -2961.2881 -2961.2881 Loop time of 9.24553 on 1 procs for 1000 steps with 2000 atoms Performance: 9.345 ns/day, 2.568 hours/ns, 108.160 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7399 | 8.7399 | 8.7399 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078325 | 0.078325 | 0.078325 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36726 | 0.36726 | 0.36726 | 0.0 | 3.97 Other | | 0.06004 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120626 ave 120626 max 120626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120626 Ave neighs/atom = 60.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.322590830529, Press = -2.26746240873315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8491.3947 -8491.3947 -8560.9445 -8560.9445 269.16476 269.16476 23791.525 23791.525 -2961.2881 -2961.2881 18000 -8493.7905 -8493.7905 -8563.9833 -8563.9833 271.65323 271.65323 23783.897 23783.897 -2794.3075 -2794.3075 Loop time of 8.99074 on 1 procs for 1000 steps with 2000 atoms Performance: 9.610 ns/day, 2.497 hours/ns, 111.226 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6722 | 8.6722 | 8.6722 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052464 | 0.052464 | 0.052464 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2243 | 0.2243 | 0.2243 | 0.0 | 2.49 Other | | 0.04178 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3282 ave 3282 max 3282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120580 ave 120580 max 120580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120580 Ave neighs/atom = 60.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.160459920174, Press = 9.25232706872154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8493.7905 -8493.7905 -8563.9833 -8563.9833 271.65323 271.65323 23783.897 23783.897 -2794.3075 -2794.3075 19000 -8493.5144 -8493.5144 -8563.3792 -8563.3792 270.38374 270.38374 23722.709 23722.709 2171.4534 2171.4534 Loop time of 8.37499 on 1 procs for 1000 steps with 2000 atoms Performance: 10.316 ns/day, 2.326 hours/ns, 119.403 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.972 | 7.972 | 7.972 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022107 | 0.022107 | 0.022107 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33901 | 0.33901 | 0.33901 | 0.0 | 4.05 Other | | 0.04188 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3257 ave 3257 max 3257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120560 ave 120560 max 120560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120560 Ave neighs/atom = 60.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.189519086731, Press = 5.22929568759232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8493.5144 -8493.5144 -8563.3792 -8563.3792 270.38374 270.38374 23722.709 23722.709 2171.4534 2171.4534 20000 -8489.3981 -8489.3981 -8561.4134 -8561.4134 278.70657 278.70657 23740.872 23740.872 1071.5688 1071.5688 Loop time of 9.36338 on 1 procs for 1000 steps with 2000 atoms Performance: 9.227 ns/day, 2.601 hours/ns, 106.799 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8699 | 8.8699 | 8.8699 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093662 | 0.093662 | 0.093662 | 0.0 | 1.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33867 | 0.33867 | 0.33867 | 0.0 | 3.62 Other | | 0.06116 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120776 ave 120776 max 120776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120776 Ave neighs/atom = 60.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.180954665852, Press = 0.475057398099068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8489.3981 -8489.3981 -8561.4134 -8561.4134 278.70657 278.70657 23740.872 23740.872 1071.5688 1071.5688 21000 -8492.9286 -8492.9286 -8563.4838 -8563.4838 273.05561 273.05561 23775.791 23775.791 -2094.0068 -2094.0068 Loop time of 9.28824 on 1 procs for 1000 steps with 2000 atoms Performance: 9.302 ns/day, 2.580 hours/ns, 107.663 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8561 | 8.8561 | 8.8561 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12711 | 0.12711 | 0.12711 | 0.0 | 1.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29194 | 0.29194 | 0.29194 | 0.0 | 3.14 Other | | 0.01311 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120738 ave 120738 max 120738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120738 Ave neighs/atom = 60.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.149522506181, Press = 0.787307781824661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8492.9286 -8492.9286 -8563.4838 -8563.4838 273.05561 273.05561 23775.791 23775.791 -2094.0068 -2094.0068 22000 -8492.4202 -8492.4202 -8562.4288 -8562.4288 270.94054 270.94054 23768.491 23768.491 -1328.8352 -1328.8352 Loop time of 7.98497 on 1 procs for 1000 steps with 2000 atoms Performance: 10.820 ns/day, 2.218 hours/ns, 125.235 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5523 | 7.5523 | 7.5523 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084931 | 0.084931 | 0.084931 | 0.0 | 1.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33582 | 0.33582 | 0.33582 | 0.0 | 4.21 Other | | 0.01194 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120588 ave 120588 max 120588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120588 Ave neighs/atom = 60.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.149700807867, Press = 6.40737625851685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8492.4202 -8492.4202 -8562.4288 -8562.4288 270.94054 270.94054 23768.491 23768.491 -1328.8352 -1328.8352 23000 -8492.0603 -8492.0603 -8563.5116 -8563.5116 276.52417 276.52417 23708.901 23708.901 3348.974 3348.974 Loop time of 7.94712 on 1 procs for 1000 steps with 2000 atoms Performance: 10.872 ns/day, 2.208 hours/ns, 125.832 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5254 | 7.5254 | 7.5254 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 1.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25167 | 0.25167 | 0.25167 | 0.0 | 3.17 Other | | 0.01171 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120538 ave 120538 max 120538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120538 Ave neighs/atom = 60.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.997586194222, Press = 4.1609515893765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8492.0603 -8492.0603 -8563.5116 -8563.5116 276.52417 276.52417 23708.901 23708.901 3348.974 3348.974 24000 -8494.8686 -8494.8686 -8565.1083 -8565.1083 271.83513 271.83513 23739.448 23739.448 416.65105 416.65105 Loop time of 8.16391 on 1 procs for 1000 steps with 2000 atoms Performance: 10.583 ns/day, 2.268 hours/ns, 122.490 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5605 | 7.5605 | 7.5605 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1362 | 0.1362 | 0.1362 | 0.0 | 1.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45567 | 0.45567 | 0.45567 | 0.0 | 5.58 Other | | 0.01154 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120852 ave 120852 max 120852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120852 Ave neighs/atom = 60.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.963656825192, Press = 0.726557980504358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8494.8686 -8494.8686 -8565.1083 -8565.1083 271.83513 271.83513 23739.448 23739.448 416.65105 416.65105 25000 -8491.2201 -8491.2201 -8561.8283 -8561.8283 273.26096 273.26096 23766.395 23766.395 -1167.2659 -1167.2659 Loop time of 7.43256 on 1 procs for 1000 steps with 2000 atoms Performance: 11.625 ns/day, 2.065 hours/ns, 134.543 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8741 | 6.8741 | 6.8741 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094433 | 0.094433 | 0.094433 | 0.0 | 1.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.41229 | 0.41229 | 0.41229 | 0.0 | 5.55 Other | | 0.05176 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120722 ave 120722 max 120722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120722 Ave neighs/atom = 60.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893134478787, Press = 1.0267326452504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8491.2201 -8491.2201 -8561.8283 -8561.8283 273.26096 273.26096 23766.395 23766.395 -1167.2659 -1167.2659 26000 -8494.8901 -8494.8901 -8564.0138 -8564.0138 267.51597 267.51597 23750.029 23750.029 -265.09598 -265.09598 Loop time of 7.59863 on 1 procs for 1000 steps with 2000 atoms Performance: 11.370 ns/day, 2.111 hours/ns, 131.603 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1709 | 7.1709 | 7.1709 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063616 | 0.063616 | 0.063616 | 0.0 | 0.84 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32216 | 0.32216 | 0.32216 | 0.0 | 4.24 Other | | 0.04195 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120560 ave 120560 max 120560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120560 Ave neighs/atom = 60.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.792952973947, Press = 3.25718100736751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8494.8901 -8494.8901 -8564.0138 -8564.0138 267.51597 267.51597 23750.029 23750.029 -265.09598 -265.09598 27000 -8491.2633 -8491.2633 -8560.9251 -8560.9251 269.59839 269.59839 23733.256 23733.256 1676.598 1676.598 Loop time of 7.47433 on 1 procs for 1000 steps with 2000 atoms Performance: 11.560 ns/day, 2.076 hours/ns, 133.791 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9817 | 6.9817 | 6.9817 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 1.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35787 | 0.35787 | 0.35787 | 0.0 | 4.79 Other | | 0.03178 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120664 ave 120664 max 120664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120664 Ave neighs/atom = 60.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.794441672106, Press = 3.96920963454964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8491.2633 -8491.2633 -8560.9251 -8560.9251 269.59839 269.59839 23733.256 23733.256 1676.598 1676.598 28000 -8491.372 -8491.372 -8561.6959 -8561.6959 272.1607 272.1607 23707.968 23707.968 3616.0558 3616.0558 Loop time of 8.44686 on 1 procs for 1000 steps with 2000 atoms Performance: 10.229 ns/day, 2.346 hours/ns, 118.387 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9953 | 7.9953 | 7.9953 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02273 | 0.02273 | 0.02273 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41695 | 0.41695 | 0.41695 | 0.0 | 4.94 Other | | 0.01182 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120700 ave 120700 max 120700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120700 Ave neighs/atom = 60.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.708535616628, Press = -0.702041735797248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8491.372 -8491.372 -8561.6959 -8561.6959 272.1607 272.1607 23707.968 23707.968 3616.0558 3616.0558 29000 -8494.9931 -8494.9931 -8563.5852 -8563.5852 265.45857 265.45857 23770.825 23770.825 -1818.7197 -1818.7197 Loop time of 8.62201 on 1 procs for 1000 steps with 2000 atoms Performance: 10.021 ns/day, 2.395 hours/ns, 115.982 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9568 | 7.9568 | 7.9568 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053028 | 0.053028 | 0.053028 | 0.0 | 0.62 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.5402 | 0.5402 | 0.5402 | 0.0 | 6.27 Other | | 0.07191 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3350 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120866 ave 120866 max 120866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120866 Ave neighs/atom = 60.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.65481113918, Press = -0.576508136668514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8494.9931 -8494.9931 -8563.5852 -8563.5852 265.45857 265.45857 23770.825 23770.825 -1818.7197 -1818.7197 30000 -8490.207 -8490.207 -8561.3221 -8561.3221 275.22285 275.22285 23765.853 23765.853 -860.52375 -860.52375 Loop time of 8.76936 on 1 procs for 1000 steps with 2000 atoms Performance: 9.852 ns/day, 2.436 hours/ns, 114.033 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2007 | 8.2007 | 8.2007 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083651 | 0.083651 | 0.083651 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44177 | 0.44177 | 0.44177 | 0.0 | 5.04 Other | | 0.04316 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120562 ave 120562 max 120562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120562 Ave neighs/atom = 60.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.611749786151, Press = 3.10092452612492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8490.207 -8490.207 -8561.3221 -8561.3221 275.22285 275.22285 23765.853 23765.853 -860.52375 -860.52375 31000 -8489.8239 -8489.8239 -8559.7318 -8559.7318 270.55072 270.55072 23744.742 23744.742 999.65293 999.65293 Loop time of 8.13869 on 1 procs for 1000 steps with 2000 atoms Performance: 10.616 ns/day, 2.261 hours/ns, 122.870 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5148 | 7.5148 | 7.5148 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082551 | 0.082551 | 0.082551 | 0.0 | 1.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.49919 | 0.49919 | 0.49919 | 0.0 | 6.13 Other | | 0.04209 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3294 ave 3294 max 3294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120584 ave 120584 max 120584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120584 Ave neighs/atom = 60.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.63456998518, Press = 2.30784755875616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8489.8239 -8489.8239 -8559.7318 -8559.7318 270.55072 270.55072 23744.742 23744.742 999.65293 999.65293 32000 -8493.3098 -8493.3098 -8562.5155 -8562.5155 267.83307 267.83307 23739.937 23739.937 934.30836 934.30836 Loop time of 8.63127 on 1 procs for 1000 steps with 2000 atoms Performance: 10.010 ns/day, 2.398 hours/ns, 115.858 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1918 | 8.1918 | 8.1918 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053957 | 0.053957 | 0.053957 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34322 | 0.34322 | 0.34322 | 0.0 | 3.98 Other | | 0.04225 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3350 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120788 ave 120788 max 120788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120788 Ave neighs/atom = 60.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.729716689486, Press = 0.107654253721899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8493.3098 -8493.3098 -8562.5155 -8562.5155 267.83307 267.83307 23739.937 23739.937 934.30836 934.30836 33000 -8489.3069 -8489.3069 -8561.204 -8561.204 278.24889 278.24889 23814.192 23814.192 -4741.1838 -4741.1838 Loop time of 8.21438 on 1 procs for 1000 steps with 2000 atoms Performance: 10.518 ns/day, 2.282 hours/ns, 121.738 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6532 | 7.6532 | 7.6532 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 1.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.44483 | 0.44483 | 0.44483 | 0.0 | 5.42 Other | | 0.01254 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120704 ave 120704 max 120704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120704 Ave neighs/atom = 60.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.789126099825, Press = 0.258001135264603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8489.3069 -8489.3069 -8561.204 -8561.204 278.24889 278.24889 23814.192 23814.192 -4741.1838 -4741.1838 34000 -8492.8373 -8492.8373 -8563.1901 -8563.1901 272.27253 272.27253 23762.92 23762.92 -986.01457 -986.01457 Loop time of 9.51425 on 1 procs for 1000 steps with 2000 atoms Performance: 9.081 ns/day, 2.643 hours/ns, 105.105 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9498 | 8.9498 | 8.9498 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055432 | 0.055432 | 0.055432 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43577 | 0.43577 | 0.43577 | 0.0 | 4.58 Other | | 0.07318 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120316 ave 120316 max 120316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120316 Ave neighs/atom = 60.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832027022568, Press = 4.43204833577746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8492.8373 -8492.8373 -8563.1901 -8563.1901 272.27253 272.27253 23762.92 23762.92 -986.01457 -986.01457 35000 -8490.0768 -8490.0768 -8561.3507 -8561.3507 275.83722 275.83722 23733.046 23733.046 1679.3671 1679.3671 Loop time of 9.24949 on 1 procs for 1000 steps with 2000 atoms Performance: 9.341 ns/day, 2.569 hours/ns, 108.114 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6436 | 8.6436 | 8.6436 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053603 | 0.053603 | 0.053603 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.51043 | 0.51043 | 0.51043 | 0.0 | 5.52 Other | | 0.04182 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120608 ave 120608 max 120608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120608 Ave neighs/atom = 60.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.825811995806, Press = 2.34811821879736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8490.0768 -8490.0768 -8561.3507 -8561.3507 275.83722 275.83722 23733.046 23733.046 1679.3671 1679.3671 36000 -8493.9417 -8493.9417 -8564.0705 -8564.0705 271.40572 271.40572 23741.203 23741.203 576.63982 576.63982 Loop time of 8.99908 on 1 procs for 1000 steps with 2000 atoms Performance: 9.601 ns/day, 2.500 hours/ns, 111.122 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5002 | 8.5002 | 8.5002 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083267 | 0.083267 | 0.083267 | 0.0 | 0.93 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37362 | 0.37362 | 0.37362 | 0.0 | 4.15 Other | | 0.04193 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120714 ave 120714 max 120714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120714 Ave neighs/atom = 60.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.75009305404, Press = 0.404723649967785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8493.9417 -8493.9417 -8564.0705 -8564.0705 271.40572 271.40572 23741.203 23741.203 576.63982 576.63982 37000 -8491.0251 -8491.0251 -8560.6673 -8560.6673 269.52242 269.52242 23778.695 23778.695 -1877.6954 -1877.6954 Loop time of 9.19526 on 1 procs for 1000 steps with 2000 atoms Performance: 9.396 ns/day, 2.554 hours/ns, 108.752 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7385 | 8.7385 | 8.7385 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078489 | 0.078489 | 0.078489 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32562 | 0.32562 | 0.32562 | 0.0 | 3.54 Other | | 0.0526 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120678 ave 120678 max 120678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120678 Ave neighs/atom = 60.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.754534677795, Press = 0.647841595393241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8491.0251 -8491.0251 -8560.6673 -8560.6673 269.52242 269.52242 23778.695 23778.695 -1877.6954 -1877.6954 38000 -8491.6459 -8491.6459 -8562.175 -8562.175 272.95482 272.95482 23763.59 23763.59 -1031.0551 -1031.0551 Loop time of 9.32301 on 1 procs for 1000 steps with 2000 atoms Performance: 9.267 ns/day, 2.590 hours/ns, 107.262 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9254 | 8.9254 | 8.9254 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13327 | 0.13327 | 0.13327 | 0.0 | 1.43 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.22181 | 0.22181 | 0.22181 | 0.0 | 2.38 Other | | 0.04253 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120476 ave 120476 max 120476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120476 Ave neighs/atom = 60.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.762638463361, Press = 2.79956566667977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8491.6459 -8491.6459 -8562.175 -8562.175 272.95482 272.95482 23763.59 23763.59 -1031.0551 -1031.0551 39000 -8494.3993 -8494.3993 -8564.1612 -8564.1612 269.98568 269.98568 23686.257 23686.257 4972.4132 4972.4132 Loop time of 8.96644 on 1 procs for 1000 steps with 2000 atoms Performance: 9.636 ns/day, 2.491 hours/ns, 111.527 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5734 | 8.5734 | 8.5734 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062375 | 0.062375 | 0.062375 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.31861 | 0.31861 | 0.31861 | 0.0 | 3.55 Other | | 0.01206 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3271 ave 3271 max 3271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120618 ave 120618 max 120618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120618 Ave neighs/atom = 60.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.740958940179, Press = 2.4013690279371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8494.3993 -8494.3993 -8564.1612 -8564.1612 269.98568 269.98568 23686.257 23686.257 4972.4132 4972.4132 40000 -8489.2628 -8489.2628 -8560.7374 -8560.7374 276.61418 276.61418 23750.653 23750.653 383.33974 383.33974 Loop time of 9.07769 on 1 procs for 1000 steps with 2000 atoms Performance: 9.518 ns/day, 2.522 hours/ns, 110.160 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3686 | 8.3686 | 8.3686 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19325 | 0.19325 | 0.19325 | 0.0 | 2.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46156 | 0.46156 | 0.46156 | 0.0 | 5.08 Other | | 0.05423 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120840 ave 120840 max 120840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120840 Ave neighs/atom = 60.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.670250745388, Press = -0.511143657450949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8489.2628 -8489.2628 -8560.7374 -8560.7374 276.61418 276.61418 23750.653 23750.653 383.33974 383.33974 41000 -8492.8532 -8492.8532 -8562.5776 -8562.5776 269.84063 269.84063 23776.056 23776.056 -2073.7985 -2073.7985 Loop time of 9.1494 on 1 procs for 1000 steps with 2000 atoms Performance: 9.443 ns/day, 2.541 hours/ns, 109.297 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5595 | 8.5595 | 8.5595 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 1.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40499 | 0.40499 | 0.40499 | 0.0 | 4.43 Other | | 0.0725 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120730 ave 120730 max 120730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120730 Ave neighs/atom = 60.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.707201035133, Press = 1.29148250737646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8492.8532 -8492.8532 -8562.5776 -8562.5776 269.84063 269.84063 23776.056 23776.056 -2073.7985 -2073.7985 42000 -8492.491 -8492.491 -8562.8537 -8562.8537 272.31106 272.31106 23744.778 23744.778 470.96383 470.96383 Loop time of 8.72076 on 1 procs for 1000 steps with 2000 atoms Performance: 9.907 ns/day, 2.422 hours/ns, 114.669 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.104 | 8.104 | 8.104 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073794 | 0.073794 | 0.073794 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40009 | 0.40009 | 0.40009 | 0.0 | 4.59 Other | | 0.1429 | | | 1.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120558 ave 120558 max 120558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120558 Ave neighs/atom = 60.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.789501177931, Press = 2.62346170535704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8492.491 -8492.491 -8562.8537 -8562.8537 272.31106 272.31106 23744.778 23744.778 470.96383 470.96383 43000 -8489.8902 -8489.8902 -8561.8445 -8561.8445 278.47049 278.47049 23730.774 23730.774 1889.61 1889.61 Loop time of 9.12892 on 1 procs for 1000 steps with 2000 atoms Performance: 9.464 ns/day, 2.536 hours/ns, 109.542 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6352 | 8.6352 | 8.6352 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082797 | 0.082797 | 0.082797 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29879 | 0.29879 | 0.29879 | 0.0 | 3.27 Other | | 0.1121 | | | 1.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120634 ave 120634 max 120634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120634 Ave neighs/atom = 60.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.813787598691, Press = 0.685236169127411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8489.8902 -8489.8902 -8561.8445 -8561.8445 278.47049 278.47049 23730.774 23730.774 1889.61 1889.61 44000 -8493.2922 -8493.2922 -8563.229 -8563.229 270.66235 270.66235 23766.718 23766.718 -1512.4933 -1512.4933 Loop time of 8.90754 on 1 procs for 1000 steps with 2000 atoms Performance: 9.700 ns/day, 2.474 hours/ns, 112.264 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3734 | 8.3734 | 8.3734 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093043 | 0.093043 | 0.093043 | 0.0 | 1.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3994 | 0.3994 | 0.3994 | 0.0 | 4.48 Other | | 0.04169 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120780 ave 120780 max 120780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120780 Ave neighs/atom = 60.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.810005409891, Press = -0.283190972179193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8493.2922 -8493.2922 -8563.229 -8563.229 270.66235 270.66235 23766.718 23766.718 -1512.4933 -1512.4933 45000 -8492.0318 -8492.0318 -8562.0285 -8562.0285 270.89461 270.89461 23793.417 23793.417 -3209.2585 -3209.2585 Loop time of 8.9717 on 1 procs for 1000 steps with 2000 atoms Performance: 9.630 ns/day, 2.492 hours/ns, 111.462 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5284 | 8.5284 | 8.5284 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 1.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31847 | 0.31847 | 0.31847 | 0.0 | 3.55 Other | | 0.01184 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3323 ave 3323 max 3323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120642 ave 120642 max 120642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120642 Ave neighs/atom = 60.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.734348522239, Press = 1.8693028641502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8492.0318 -8492.0318 -8562.0285 -8562.0285 270.89461 270.89461 23793.417 23793.417 -3209.2585 -3209.2585 46000 -8492.5855 -8492.5855 -8563.1756 -8563.1756 273.19077 273.19077 23732.98 23732.98 1350.4832 1350.4832 Loop time of 8.80949 on 1 procs for 1000 steps with 2000 atoms Performance: 9.808 ns/day, 2.447 hours/ns, 113.514 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2662 | 8.2662 | 8.2662 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082691 | 0.082691 | 0.082691 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41863 | 0.41863 | 0.41863 | 0.0 | 4.75 Other | | 0.04189 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120534 ave 120534 max 120534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120534 Ave neighs/atom = 60.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.789350460391, Press = 3.02637360031315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8492.5855 -8492.5855 -8563.1756 -8563.1756 273.19077 273.19077 23732.98 23732.98 1350.4832 1350.4832 47000 -8489.3543 -8489.3543 -8562.4077 -8562.4077 282.72436 282.72436 23739.107 23739.107 1032.7602 1032.7602 Loop time of 8.80115 on 1 procs for 1000 steps with 2000 atoms Performance: 9.817 ns/day, 2.445 hours/ns, 113.622 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3464 | 8.3464 | 8.3464 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08305 | 0.08305 | 0.08305 | 0.0 | 0.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32928 | 0.32928 | 0.32928 | 0.0 | 3.74 Other | | 0.04244 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120706 ave 120706 max 120706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120706 Ave neighs/atom = 60.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.83157054149, Press = 0.820600927724917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8489.3543 -8489.3543 -8562.4077 -8562.4077 282.72436 282.72436 23739.107 23739.107 1032.7602 1032.7602 48000 -8492.4903 -8492.4903 -8563.8475 -8563.8475 276.15957 276.15957 23767.386 23767.386 -1495.8432 -1495.8432 Loop time of 9.28618 on 1 procs for 1000 steps with 2000 atoms Performance: 9.304 ns/day, 2.579 hours/ns, 107.687 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7626 | 8.7626 | 8.7626 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085084 | 0.085084 | 0.085084 | 0.0 | 0.92 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.42529 | 0.42529 | 0.42529 | 0.0 | 4.58 Other | | 0.01321 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120686 ave 120686 max 120686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120686 Ave neighs/atom = 60.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.822195045425, Press = 1.00091556242359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8492.4903 -8492.4903 -8563.8475 -8563.8475 276.15957 276.15957 23767.386 23767.386 -1495.8432 -1495.8432 49000 -8491.6515 -8491.6515 -8561.997 -8561.997 272.24427 272.24427 23754.913 23754.913 -208.55526 -208.55526 Loop time of 8.14176 on 1 procs for 1000 steps with 2000 atoms Performance: 10.612 ns/day, 2.262 hours/ns, 122.824 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6834 | 7.6834 | 7.6834 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 1.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26243 | 0.26243 | 0.26243 | 0.0 | 3.22 Other | | 0.0923 | | | 1.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120592 ave 120592 max 120592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120592 Ave neighs/atom = 60.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.805862434767, Press = 1.43762431171806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8491.6515 -8491.6515 -8561.997 -8561.997 272.24427 272.24427 23754.913 23754.913 -208.55526 -208.55526 50000 -8494.5833 -8494.5833 -8563.975 -8563.975 268.55285 268.55285 23741.087 23741.087 498.54727 498.54727 Loop time of 8.17986 on 1 procs for 1000 steps with 2000 atoms Performance: 10.563 ns/day, 2.272 hours/ns, 122.251 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8555 | 7.8555 | 7.8555 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022539 | 0.022539 | 0.022539 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28991 | 0.28991 | 0.28991 | 0.0 | 3.54 Other | | 0.01191 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120676 ave 120676 max 120676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120676 Ave neighs/atom = 60.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.759246432172, Press = 1.22827852977123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8494.5833 -8494.5833 -8563.975 -8563.975 268.55285 268.55285 23741.087 23741.087 498.54727 498.54727 51000 -8491.3107 -8491.3107 -8560.6591 -8560.6591 268.38571 268.38571 23744.199 23744.199 811.90045 811.90045 Loop time of 8.32833 on 1 procs for 1000 steps with 2000 atoms Performance: 10.374 ns/day, 2.313 hours/ns, 120.072 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9259 | 7.9259 | 7.9259 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051985 | 0.051985 | 0.051985 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33871 | 0.33871 | 0.33871 | 0.0 | 4.07 Other | | 0.01169 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120798 ave 120798 max 120798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120798 Ave neighs/atom = 60.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.760042694835, Press = 0.0909675241440472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8491.3107 -8491.3107 -8560.6591 -8560.6591 268.38571 268.38571 23744.199 23744.199 811.90045 811.90045 52000 -8488.6913 -8488.6913 -8559.7932 -8559.7932 275.17192 275.17192 23797.831 23797.831 -3380.4055 -3380.4055 Loop time of 8.59119 on 1 procs for 1000 steps with 2000 atoms Performance: 10.057 ns/day, 2.386 hours/ns, 116.398 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1582 | 8.1582 | 8.1582 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053292 | 0.053292 | 0.053292 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36762 | 0.36762 | 0.36762 | 0.0 | 4.28 Other | | 0.01204 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120680 ave 120680 max 120680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120680 Ave neighs/atom = 60.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.790465610554, Press = 0.466030964382121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8488.6913 -8488.6913 -8559.7932 -8559.7932 275.17192 275.17192 23797.831 23797.831 -3380.4055 -3380.4055 53000 -8494.1727 -8494.1727 -8564.38 -8564.38 271.70971 271.70971 23755.667 23755.667 -723.83444 -723.83444 Loop time of 8.75016 on 1 procs for 1000 steps with 2000 atoms Performance: 9.874 ns/day, 2.431 hours/ns, 114.284 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2961 | 8.2961 | 8.2961 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072675 | 0.072675 | 0.072675 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33944 | 0.33944 | 0.33944 | 0.0 | 3.88 Other | | 0.04192 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120444 ave 120444 max 120444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120444 Ave neighs/atom = 60.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.815219994743, Press = 2.44542390532627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8494.1727 -8494.1727 -8564.38 -8564.38 271.70971 271.70971 23755.667 23755.667 -723.83444 -723.83444 54000 -8490.23 -8490.23 -8561.9253 -8561.9253 277.46826 277.46826 23733.996 23733.996 1489.3811 1489.3811 Loop time of 9.34522 on 1 procs for 1000 steps with 2000 atoms Performance: 9.245 ns/day, 2.596 hours/ns, 107.007 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7895 | 8.7895 | 8.7895 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083272 | 0.083272 | 0.083272 | 0.0 | 0.89 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43001 | 0.43001 | 0.43001 | 0.0 | 4.60 Other | | 0.04238 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120660 ave 120660 max 120660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120660 Ave neighs/atom = 60.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.792592728163, Press = 1.18621613078838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8490.23 -8490.23 -8561.9253 -8561.9253 277.46826 277.46826 23733.996 23733.996 1489.3811 1489.3811 55000 -8492.6037 -8492.6037 -8562.1377 -8562.1377 269.10367 269.10367 23748.364 23748.364 140.0655 140.0655 Loop time of 9.52244 on 1 procs for 1000 steps with 2000 atoms Performance: 9.073 ns/day, 2.645 hours/ns, 105.015 timesteps/s 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9793 | 8.9793 | 8.9793 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082608 | 0.082608 | 0.082608 | 0.0 | 0.87 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.40869 | 0.40869 | 0.40869 | 0.0 | 4.29 Other | | 0.05179 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120778 ave 120778 max 120778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120778 Ave neighs/atom = 60.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.774504149355, Press = 0.578361496055164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8492.6037 -8492.6037 -8562.1377 -8562.1377 269.10367 269.10367 23748.364 23748.364 140.0655 140.0655 56000 -8492.4772 -8492.4772 -8563.7079 -8563.7079 275.67019 275.67019 23762.649 23762.649 -1101.7478 -1101.7478 Loop time of 9.28405 on 1 procs for 1000 steps with 2000 atoms Performance: 9.306 ns/day, 2.579 hours/ns, 107.712 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6226 | 8.6226 | 8.6226 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1591 | 0.1591 | 0.1591 | 0.0 | 1.71 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.42985 | 0.42985 | 0.42985 | 0.0 | 4.63 Other | | 0.07244 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120656 ave 120656 max 120656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120656 Ave neighs/atom = 60.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.816291644716, Press = 0.790408294741024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8492.4772 -8492.4772 -8563.7079 -8563.7079 275.67019 275.67019 23762.649 23762.649 -1101.7478 -1101.7478 57000 -8489.1632 -8489.1632 -8561.5195 -8561.5195 280.02643 280.02643 23755.012 23755.012 -117.34914 -117.34914 Loop time of 9.02202 on 1 procs for 1000 steps with 2000 atoms Performance: 9.577 ns/day, 2.506 hours/ns, 110.840 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5613 | 8.5613 | 8.5613 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10284 | 0.10284 | 0.10284 | 0.0 | 1.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31604 | 0.31604 | 0.31604 | 0.0 | 3.50 Other | | 0.0418 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120618 ave 120618 max 120618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120618 Ave neighs/atom = 60.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.856643627717, Press = 1.16561914809738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8489.1632 -8489.1632 -8561.5195 -8561.5195 280.02643 280.02643 23755.012 23755.012 -117.34914 -117.34914 58000 -8491.6992 -8491.6992 -8563.5724 -8563.5724 278.15676 278.15676 23752.576 23752.576 -294.17199 -294.17199 Loop time of 9.59794 on 1 procs for 1000 steps with 2000 atoms Performance: 9.002 ns/day, 2.666 hours/ns, 104.189 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0754 | 9.0754 | 9.0754 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085274 | 0.085274 | 0.085274 | 0.0 | 0.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39474 | 0.39474 | 0.39474 | 0.0 | 4.11 Other | | 0.04247 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120618 ave 120618 max 120618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120618 Ave neighs/atom = 60.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84657143852, Press = 0.896588041651418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8491.6992 -8491.6992 -8563.5724 -8563.5724 278.15676 278.15676 23752.576 23752.576 -294.17199 -294.17199 59000 -8493.0324 -8493.0324 -8562.7624 -8562.7624 269.86237 269.86237 23750.041 23750.041 -24.068121 -24.068121 Loop time of 9.49097 on 1 procs for 1000 steps with 2000 atoms Performance: 9.103 ns/day, 2.636 hours/ns, 105.363 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7528 | 8.7528 | 8.7528 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21421 | 0.21421 | 0.21421 | 0.0 | 2.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.51176 | 0.51176 | 0.51176 | 0.0 | 5.39 Other | | 0.01217 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120640 ave 120640 max 120640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120640 Ave neighs/atom = 60.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.833186381186, Press = 1.04877716451352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8493.0324 -8493.0324 -8562.7624 -8562.7624 269.86237 269.86237 23750.041 23750.041 -24.068121 -24.068121 60000 -8493.3467 -8493.3467 -8565.5157 -8565.5157 279.30166 279.30166 23738.616 23738.616 570.09088 570.09088 Loop time of 8.9174 on 1 procs for 1000 steps with 2000 atoms Performance: 9.689 ns/day, 2.477 hours/ns, 112.140 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4011 | 8.4011 | 8.4011 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17335 | 0.17335 | 0.17335 | 0.0 | 1.94 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33079 | 0.33079 | 0.33079 | 0.0 | 3.71 Other | | 0.01217 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120654 ave 120654 max 120654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120654 Ave neighs/atom = 60.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.786102181221, Press = 1.085620011081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8493.3467 -8493.3467 -8565.5157 -8565.5157 279.30166 279.30166 23738.616 23738.616 570.09088 570.09088 61000 -8491.9596 -8491.9596 -8562.98 -8562.98 274.85635 274.85635 23746.579 23746.579 407.5158 407.5158 Loop time of 8.75062 on 1 procs for 1000 steps with 2000 atoms Performance: 9.874 ns/day, 2.431 hours/ns, 114.278 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2363 | 8.2363 | 8.2363 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052598 | 0.052598 | 0.052598 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.44982 | 0.44982 | 0.44982 | 0.0 | 5.14 Other | | 0.0119 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120624 ave 120624 max 120624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120624 Ave neighs/atom = 60.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.787710193149, Press = 0.238473697237982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8491.9596 -8491.9596 -8562.98 -8562.98 274.85635 274.85635 23746.579 23746.579 407.5158 407.5158 62000 -8491.5649 -8491.5649 -8561.6109 -8561.6109 271.0853 271.0853 23772.357 23772.357 -1705.9183 -1705.9183 Loop time of 8.66598 on 1 procs for 1000 steps with 2000 atoms Performance: 9.970 ns/day, 2.407 hours/ns, 115.394 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1831 | 8.1831 | 8.1831 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082687 | 0.082687 | 0.082687 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35836 | 0.35836 | 0.35836 | 0.0 | 4.14 Other | | 0.04179 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120756 ave 120756 max 120756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120756 Ave neighs/atom = 60.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.7474680819, Press = 0.395997121206858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8491.5649 -8491.5649 -8561.6109 -8561.6109 271.0853 271.0853 23772.357 23772.357 -1705.9183 -1705.9183 63000 -8492.7084 -8492.7084 -8561.9764 -8561.9764 268.07446 268.07446 23765.555 23765.555 -1197.5255 -1197.5255 Loop time of 8.50685 on 1 procs for 1000 steps with 2000 atoms Performance: 10.157 ns/day, 2.363 hours/ns, 117.552 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0239 | 8.0239 | 8.0239 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14215 | 0.14215 | 0.14215 | 0.0 | 1.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23909 | 0.23909 | 0.23909 | 0.0 | 2.81 Other | | 0.1017 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120518 ave 120518 max 120518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120518 Ave neighs/atom = 60.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.764454392143, Press = 1.88901269241464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8492.7084 -8492.7084 -8561.9764 -8561.9764 268.07446 268.07446 23765.555 23765.555 -1197.5255 -1197.5255 64000 -8488.6196 -8488.6196 -8560.2207 -8560.2207 277.10364 277.10364 23715.995 23715.995 3377.7125 3377.7125 Loop time of 8.41793 on 1 procs for 1000 steps with 2000 atoms Performance: 10.264 ns/day, 2.338 hours/ns, 118.794 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1325 | 8.1325 | 8.1325 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053435 | 0.053435 | 0.053435 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22022 | 0.22022 | 0.22022 | 0.0 | 2.62 Other | | 0.01171 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120650 ave 120650 max 120650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120650 Ave neighs/atom = 60.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.803960569999, Press = 1.48738405198084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8488.6196 -8488.6196 -8560.2207 -8560.2207 277.10364 277.10364 23715.995 23715.995 3377.7125 3377.7125 65000 -8493.2482 -8493.2482 -8562.9154 -8562.9154 269.61918 269.61918 23737.786 23737.786 1014.2163 1014.2163 Loop time of 8.75572 on 1 procs for 1000 steps with 2000 atoms Performance: 9.868 ns/day, 2.432 hours/ns, 114.211 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1507 | 8.1507 | 8.1507 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 1.30 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.41951 | 0.41951 | 0.41951 | 0.0 | 4.79 Other | | 0.07188 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120858 ave 120858 max 120858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120858 Ave neighs/atom = 60.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.833481215189, Press = 0.144933839442252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8493.2482 -8493.2482 -8562.9154 -8562.9154 269.61918 269.61918 23737.786 23737.786 1014.2163 1014.2163 66000 -8495.264 -8495.264 -8565.4868 -8565.4868 271.76928 271.76928 23755.925 23755.925 -841.99723 -841.99723 Loop time of 7.98069 on 1 procs for 1000 steps with 2000 atoms Performance: 10.826 ns/day, 2.217 hours/ns, 125.302 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4129 | 7.4129 | 7.4129 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073354 | 0.073354 | 0.073354 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4324 | 0.4324 | 0.4324 | 0.0 | 5.42 Other | | 0.06201 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120642 ave 120642 max 120642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120642 Ave neighs/atom = 60.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.839648357486, Press = 0.376217003535353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8495.264 -8495.264 -8565.4868 -8565.4868 271.76928 271.76928 23755.925 23755.925 -841.99723 -841.99723 67000 -8491.4072 -8491.4072 -8561.5173 -8561.5173 271.33349 271.33349 23760.078 23760.078 -613.50093 -613.50093 Loop time of 7.57357 on 1 procs for 1000 steps with 2000 atoms Performance: 11.408 ns/day, 2.104 hours/ns, 132.038 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2599 | 7.2599 | 7.2599 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072796 | 0.072796 | 0.072796 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20826 | 0.20826 | 0.20826 | 0.0 | 2.75 Other | | 0.03255 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120592 ave 120592 max 120592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120592 Ave neighs/atom = 60.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.80786717888, Press = 1.22396204780182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8491.4072 -8491.4072 -8561.5173 -8561.5173 271.33349 271.33349 23760.078 23760.078 -613.50093 -613.50093 68000 -8492.6643 -8492.6643 -8563.8111 -8563.8111 275.34536 275.34536 23730.66 23730.66 1452.0455 1452.0455 Loop time of 8.0593 on 1 procs for 1000 steps with 2000 atoms Performance: 10.721 ns/day, 2.239 hours/ns, 124.080 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5246 | 7.5246 | 7.5246 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04506 | 0.04506 | 0.04506 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.47752 | 0.47752 | 0.47752 | 0.0 | 5.93 Other | | 0.01205 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120562 ave 120562 max 120562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120562 Ave neighs/atom = 60.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.82171278693, Press = 0.929310378413449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8492.6643 -8492.6643 -8563.8111 -8563.8111 275.34536 275.34536 23730.66 23730.66 1452.0455 1452.0455 69000 -8490.8321 -8490.8321 -8563.5279 -8563.5279 281.34016 281.34016 23728.201 23728.201 1876.256 1876.256 Loop time of 8.29717 on 1 procs for 1000 steps with 2000 atoms Performance: 10.413 ns/day, 2.305 hours/ns, 120.523 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7927 | 7.7927 | 7.7927 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21546 | 0.21546 | 0.21546 | 0.0 | 2.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27607 | 0.27607 | 0.27607 | 0.0 | 3.33 Other | | 0.0129 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120820 ave 120820 max 120820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120820 Ave neighs/atom = 60.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.823384516294, Press = -1.02633276486842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8490.8321 -8490.8321 -8563.5279 -8563.5279 281.34016 281.34016 23728.201 23728.201 1876.256 1876.256 70000 -8493.5679 -8493.5679 -8562.5533 -8562.5533 266.98077 266.98077 23796.008 23796.008 -3622.167 -3622.167 Loop time of 7.63282 on 1 procs for 1000 steps with 2000 atoms Performance: 11.320 ns/day, 2.120 hours/ns, 131.013 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1711 | 7.1711 | 7.1711 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 1.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29526 | 0.29526 | 0.29526 | 0.0 | 3.87 Other | | 0.05269 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120786 ave 120786 max 120786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120786 Ave neighs/atom = 60.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826925472287, Press = 0.120990433685311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8493.5679 -8493.5679 -8562.5533 -8562.5533 266.98077 266.98077 23796.008 23796.008 -3622.167 -3622.167 71000 -8490.8588 -8490.8588 -8562.4141 -8562.4141 276.92634 276.92634 23761.602 23761.602 -748.9922 -748.9922 Loop time of 7.41556 on 1 procs for 1000 steps with 2000 atoms Performance: 11.651 ns/day, 2.060 hours/ns, 134.852 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1016 | 7.1016 | 7.1016 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042508 | 0.042508 | 0.042508 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22951 | 0.22951 | 0.22951 | 0.0 | 3.10 Other | | 0.04193 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3239 ave 3239 max 3239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120464 ave 120464 max 120464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120464 Ave neighs/atom = 60.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.861837303239, Press = 1.43832057121436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8490.8588 -8490.8588 -8562.4141 -8562.4141 276.92634 276.92634 23761.602 23761.602 -748.9922 -748.9922 72000 -8493.6 -8493.6 -8561.3931 -8561.3931 262.36644 262.36644 23723.116 23723.116 2317.093 2317.093 Loop time of 7.05626 on 1 procs for 1000 steps with 2000 atoms Performance: 12.244 ns/day, 1.960 hours/ns, 141.718 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6437 | 6.6437 | 6.6437 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068444 | 0.068444 | 0.068444 | 0.0 | 0.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30175 | 0.30175 | 0.30175 | 0.0 | 4.28 Other | | 0.04235 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120628 ave 120628 max 120628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120628 Ave neighs/atom = 60.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.868957040595, Press = 0.924329676123962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8493.6 -8493.6 -8561.3931 -8561.3931 262.36644 262.36644 23723.116 23723.116 2317.093 2317.093 73000 -8491.0878 -8491.0878 -8562.2948 -8562.2948 275.57846 275.57846 23740.835 23740.835 839.02612 839.02612 Loop time of 7.57696 on 1 procs for 1000 steps with 2000 atoms Performance: 11.403 ns/day, 2.105 hours/ns, 131.979 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.048 | 7.048 | 7.048 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10344 | 0.10344 | 0.10344 | 0.0 | 1.37 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.37324 | 0.37324 | 0.37324 | 0.0 | 4.93 Other | | 0.05223 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120836 ave 120836 max 120836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120836 Ave neighs/atom = 60.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.851614826187, Press = -0.0675929293722718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8491.0878 -8491.0878 -8562.2948 -8562.2948 275.57846 275.57846 23740.835 23740.835 839.02612 839.02612 74000 -8493.5449 -8493.5449 -8563.194 -8563.194 269.54904 269.54904 23790.829 23790.829 -3335.8785 -3335.8785 Loop time of 7.31296 on 1 procs for 1000 steps with 2000 atoms Performance: 11.815 ns/day, 2.031 hours/ns, 136.744 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9494 | 6.9494 | 6.9494 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042386 | 0.042386 | 0.042386 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2794 | 0.2794 | 0.2794 | 0.0 | 3.82 Other | | 0.04176 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.823237252821, Press = 0.111124807150403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8493.5449 -8493.5449 -8563.194 -8563.194 269.54904 269.54904 23790.829 23790.829 -3335.8785 -3335.8785 75000 -8493.3048 -8493.3048 -8563.0107 -8563.0107 269.76886 269.76886 23769.067 23769.067 -1550.6805 -1550.6805 Loop time of 7.26775 on 1 procs for 1000 steps with 2000 atoms Performance: 11.888 ns/day, 2.019 hours/ns, 137.594 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8945 | 6.8945 | 6.8945 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062464 | 0.062464 | 0.062464 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2989 | 0.2989 | 0.2989 | 0.0 | 4.11 Other | | 0.01183 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120514 ave 120514 max 120514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120514 Ave neighs/atom = 60.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838658532108, Press = 1.96498020501893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8493.3048 -8493.3048 -8563.0107 -8563.0107 269.76886 269.76886 23769.067 23769.067 -1550.6805 -1550.6805 76000 -8489.1551 -8489.1551 -8559.8551 -8559.8551 273.61648 273.61648 23732.984 23732.984 1935.1572 1935.1572 Loop time of 7.29715 on 1 procs for 1000 steps with 2000 atoms Performance: 11.840 ns/day, 2.027 hours/ns, 137.040 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9514 | 6.9514 | 6.9514 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.30 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31225 | 0.31225 | 0.31225 | 0.0 | 4.28 Other | | 0.01179 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120544 ave 120544 max 120544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120544 Ave neighs/atom = 60.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.871496700458, Press = 1.23004955273967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8489.1551 -8489.1551 -8559.8551 -8559.8551 273.61648 273.61648 23732.984 23732.984 1935.1572 1935.1572 77000 -8491.2594 -8491.2594 -8561.1602 -8561.1602 270.52361 270.52361 23743.795 23743.795 723.41348 723.41348 Loop time of 6.95627 on 1 procs for 1000 steps with 2000 atoms Performance: 12.420 ns/day, 1.932 hours/ns, 143.755 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4844 | 6.4844 | 6.4844 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092438 | 0.092438 | 0.092438 | 0.0 | 1.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.33846 | 0.33846 | 0.33846 | 0.0 | 4.87 Other | | 0.04092 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3323 ave 3323 max 3323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120846 ave 120846 max 120846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120846 Ave neighs/atom = 60.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89193211797, Press = 0.448432853975423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8491.2594 -8491.2594 -8561.1602 -8561.1602 270.52361 270.52361 23743.795 23743.795 723.41348 723.41348 78000 -8491.7808 -8491.7808 -8563.4776 -8563.4776 277.47404 277.47404 23760.228 23760.228 -799.57881 -799.57881 Loop time of 7.45844 on 1 procs for 1000 steps with 2000 atoms Performance: 11.584 ns/day, 2.072 hours/ns, 134.076 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0957 | 7.0957 | 7.0957 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031956 | 0.031956 | 0.031956 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27889 | 0.27889 | 0.27889 | 0.0 | 3.74 Other | | 0.05183 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120672 ave 120672 max 120672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120672 Ave neighs/atom = 60.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.912920869536, Press = 0.629406520716958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8491.7808 -8491.7808 -8563.4776 -8563.4776 277.47404 277.47404 23760.228 23760.228 -799.57881 -799.57881 79000 -8494.9538 -8494.9538 -8564.4856 -8564.4856 269.09526 269.09526 23745.565 23745.565 55.32427 55.32427 Loop time of 6.96781 on 1 procs for 1000 steps with 2000 atoms Performance: 12.400 ns/day, 1.936 hours/ns, 143.517 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6658 | 6.6658 | 6.6658 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042249 | 0.042249 | 0.042249 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22818 | 0.22818 | 0.22818 | 0.0 | 3.27 Other | | 0.03159 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120592 ave 120592 max 120592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120592 Ave neighs/atom = 60.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886206426496, Press = 1.15824993522439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8494.9538 -8494.9538 -8564.4856 -8564.4856 269.09526 269.09526 23745.565 23745.565 55.32427 55.32427 80000 -8491.8774 -8491.8774 -8560.7559 -8560.7559 266.56707 266.56707 23728.959 23728.959 2131.8227 2131.8227 Loop time of 6.98847 on 1 procs for 1000 steps with 2000 atoms Performance: 12.363 ns/day, 1.941 hours/ns, 143.093 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7436 | 6.7436 | 6.7436 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043447 | 0.043447 | 0.043447 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15951 | 0.15951 | 0.15951 | 0.0 | 2.28 Other | | 0.04186 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120620 ave 120620 max 120620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120620 Ave neighs/atom = 60.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.876228627793, Press = 0.399398100105614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8491.8774 -8491.8774 -8560.7559 -8560.7559 266.56707 266.56707 23728.959 23728.959 2131.8227 2131.8227 81000 -8494.0862 -8494.0862 -8562.7797 -8562.7797 265.85093 265.85093 23762.984 23762.984 -1060.439 -1060.439 Loop time of 6.84193 on 1 procs for 1000 steps with 2000 atoms Performance: 12.628 ns/day, 1.901 hours/ns, 146.158 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5119 | 6.5119 | 6.5119 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074066 | 0.074066 | 0.074066 | 0.0 | 1.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17377 | 0.17377 | 0.17377 | 0.0 | 2.54 Other | | 0.08218 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120800 ave 120800 max 120800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120800 Ave neighs/atom = 60.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84107898997, Press = 0.0752187535860788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8494.0862 -8494.0862 -8562.7797 -8562.7797 265.85093 265.85093 23762.984 23762.984 -1060.439 -1060.439 82000 -8493.4796 -8493.4796 -8563.3437 -8563.3437 270.38154 270.38154 23782.957 23782.957 -2600.4952 -2600.4952 Loop time of 7.08268 on 1 procs for 1000 steps with 2000 atoms Performance: 12.199 ns/day, 1.967 hours/ns, 141.189 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8021 | 6.8021 | 6.8021 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035077 | 0.035077 | 0.035077 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21373 | 0.21373 | 0.21373 | 0.0 | 3.02 Other | | 0.03178 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120552 ave 120552 max 120552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120552 Ave neighs/atom = 60.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845888418754, Press = 1.00223363204335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8493.4796 -8493.4796 -8563.3437 -8563.3437 270.38154 270.38154 23782.957 23782.957 -2600.4952 -2600.4952 83000 -8490.0907 -8490.0907 -8562.1171 -8562.1171 278.74956 278.74956 23730.597 23730.597 1945.7294 1945.7294 Loop time of 7.38946 on 1 procs for 1000 steps with 2000 atoms Performance: 11.692 ns/day, 2.053 hours/ns, 135.328 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8154 | 6.8154 | 6.8154 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20772 | 0.20772 | 0.20772 | 0.0 | 2.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27942 | 0.27942 | 0.27942 | 0.0 | 3.78 Other | | 0.08692 | | | 1.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285 ave 3285 max 3285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120508 ave 120508 max 120508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120508 Ave neighs/atom = 60.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.876210268908, Press = 1.50059295153801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8490.0907 -8490.0907 -8562.1171 -8562.1171 278.74956 278.74956 23730.597 23730.597 1945.7294 1945.7294 84000 -8491.7659 -8491.7659 -8562.5541 -8562.5541 273.95772 273.95772 23725.281 23725.281 2182.1641 2182.1641 Loop time of 7.96934 on 1 procs for 1000 steps with 2000 atoms Performance: 10.842 ns/day, 2.214 hours/ns, 125.481 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3845 | 7.3845 | 7.3845 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14463 | 0.14463 | 0.14463 | 0.0 | 1.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39625 | 0.39625 | 0.39625 | 0.0 | 4.97 Other | | 0.04396 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120696 ave 120696 max 120696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120696 Ave neighs/atom = 60.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886080998617, Press = 0.0413684216119287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8491.7659 -8491.7659 -8562.5541 -8562.5541 273.95772 273.95772 23725.281 23725.281 2182.1641 2182.1641 85000 -8491.3149 -8491.3149 -8561.932 -8561.932 273.29528 273.29528 23782.239 23782.239 -2334.0428 -2334.0428 Loop time of 8.38934 on 1 procs for 1000 steps with 2000 atoms Performance: 10.299 ns/day, 2.330 hours/ns, 119.199 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7632 | 7.7632 | 7.7632 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11587 | 0.11587 | 0.11587 | 0.0 | 1.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.43638 | 0.43638 | 0.43638 | 0.0 | 5.20 Other | | 0.0739 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120820 ave 120820 max 120820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120820 Ave neighs/atom = 60.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911853334606, Press = 0.0119683583714822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8491.3149 -8491.3149 -8561.932 -8561.932 273.29528 273.29528 23782.239 23782.239 -2334.0428 -2334.0428 86000 -8493.1773 -8493.1773 -8563.4084 -8563.4084 271.80155 271.80155 23768.976 23768.976 -1508.074 -1508.074 Loop time of 7.25299 on 1 procs for 1000 steps with 2000 atoms Performance: 11.912 ns/day, 2.015 hours/ns, 137.874 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7826 | 6.7826 | 6.7826 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023246 | 0.023246 | 0.023246 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3348 | 0.3348 | 0.3348 | 0.0 | 4.62 Other | | 0.1123 | | | 1.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120532 ave 120532 max 120532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120532 Ave neighs/atom = 60.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903770223968, Press = 1.18096921386107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8493.1773 -8493.1773 -8563.4084 -8563.4084 271.80155 271.80155 23768.976 23768.976 -1508.074 -1508.074 87000 -8491.6093 -8491.6093 -8562.614 -8562.614 274.79569 274.79569 23737.531 23737.531 1117.1216 1117.1216 Loop time of 7.56764 on 1 procs for 1000 steps with 2000 atoms Performance: 11.417 ns/day, 2.102 hours/ns, 132.142 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1843 | 7.1843 | 7.1843 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 1.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24736 | 0.24736 | 0.24736 | 0.0 | 3.27 Other | | 0.03255 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120580 ave 120580 max 120580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120580 Ave neighs/atom = 60.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890689663711, Press = 0.898352470712578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8491.6093 -8491.6093 -8562.614 -8562.614 274.79569 274.79569 23737.531 23737.531 1117.1216 1117.1216 88000 -8489.6266 -8489.6266 -8560.6853 -8560.6853 275.00453 275.00453 23753.835 23753.835 231.66485 231.66485 Loop time of 5.84146 on 1 procs for 1000 steps with 2000 atoms Performance: 14.791 ns/day, 1.623 hours/ns, 171.190 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.535 | 5.535 | 5.535 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063446 | 0.063446 | 0.063446 | 0.0 | 1.09 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.21051 | 0.21051 | 0.21051 | 0.0 | 3.60 Other | | 0.0325 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120720 ave 120720 max 120720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120720 Ave neighs/atom = 60.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.876332400557, Press = 0.311648652168436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8489.6266 -8489.6266 -8560.6853 -8560.6853 275.00453 275.00453 23753.835 23753.835 231.66485 231.66485 89000 -8492.395 -8492.395 -8561.5933 -8561.5933 267.80431 267.80431 23763.596 23763.596 -830.50047 -830.50047 Loop time of 6.63421 on 1 procs for 1000 steps with 2000 atoms Performance: 13.023 ns/day, 1.843 hours/ns, 150.734 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1975 | 6.1975 | 6.1975 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094044 | 0.094044 | 0.094044 | 0.0 | 1.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29068 | 0.29068 | 0.29068 | 0.0 | 4.38 Other | | 0.05195 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120628 ave 120628 max 120628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120628 Ave neighs/atom = 60.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.884178774604, Press = 0.543164954778225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8492.395 -8492.395 -8561.5933 -8561.5933 267.80431 267.80431 23763.596 23763.596 -830.50047 -830.50047 90000 -8493.7624 -8493.7624 -8564.3062 -8564.3062 273.01184 273.01184 23752.896 23752.896 -467.89441 -467.89441 Loop time of 7.58032 on 1 procs for 1000 steps with 2000 atoms Performance: 11.398 ns/day, 2.106 hours/ns, 131.920 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0828 | 7.0828 | 7.0828 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083396 | 0.083396 | 0.083396 | 0.0 | 1.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40222 | 0.40222 | 0.40222 | 0.0 | 5.31 Other | | 0.01191 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120536 ave 120536 max 120536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120536 Ave neighs/atom = 60.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.878284000903, Press = 0.934986620546482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8493.7624 -8493.7624 -8564.3062 -8564.3062 273.01184 273.01184 23752.896 23752.896 -467.89441 -467.89441 91000 -8493.3608 -8493.3608 -8562.58 -8562.58 267.88537 267.88537 23714.651 23714.651 2922.9917 2922.9917 Loop time of 7.37894 on 1 procs for 1000 steps with 2000 atoms Performance: 11.709 ns/day, 2.050 hours/ns, 135.521 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9865 | 6.9865 | 6.9865 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 1.52 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.26829 | 0.26829 | 0.26829 | 0.0 | 3.64 Other | | 0.01183 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120646 ave 120646 max 120646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120646 Ave neighs/atom = 60.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886085635408, Press = 0.580891633007874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8493.3608 -8493.3608 -8562.58 -8562.58 267.88537 267.88537 23714.651 23714.651 2922.9917 2922.9917 92000 -8489.074 -8489.074 -8561.5939 -8561.5939 280.65943 280.65943 23760.512 23760.512 -536.41626 -536.41626 Loop time of 7.27083 on 1 procs for 1000 steps with 2000 atoms Performance: 11.883 ns/day, 2.020 hours/ns, 137.536 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8044 | 6.8044 | 6.8044 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 1.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32949 | 0.32949 | 0.32949 | 0.0 | 4.53 Other | | 0.03414 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120838 ave 120838 max 120838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120838 Ave neighs/atom = 60.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910122912952, Press = -0.622501334311084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8489.074 -8489.074 -8561.5939 -8561.5939 280.65943 280.65943 23760.512 23760.512 -536.41626 -536.41626 93000 -8492.7113 -8492.7113 -8562.8994 -8562.8994 271.63534 271.63534 23788.017 23788.017 -3005.054 -3005.054 Loop time of 7.37679 on 1 procs for 1000 steps with 2000 atoms Performance: 11.712 ns/day, 2.049 hours/ns, 135.560 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9733 | 6.9733 | 6.9733 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052242 | 0.052242 | 0.052242 | 0.0 | 0.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 4.33 Other | | 0.03191 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120588 ave 120588 max 120588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120588 Ave neighs/atom = 60.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.934750595309, Press = 0.538639750549443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8492.7113 -8492.7113 -8562.8994 -8562.8994 271.63534 271.63534 23788.017 23788.017 -3005.054 -3005.054 94000 -8492.4195 -8492.4195 -8562.523 -8562.523 271.30784 271.30784 23751.848 23751.848 39.131885 39.131885 Loop time of 7.02572 on 1 procs for 1000 steps with 2000 atoms Performance: 12.298 ns/day, 1.952 hours/ns, 142.334 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6219 | 6.6219 | 6.6219 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062456 | 0.062456 | 0.062456 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32915 | 0.32915 | 0.32915 | 0.0 | 4.68 Other | | 0.0122 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3279 ave 3279 max 3279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120532 ave 120532 max 120532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120532 Ave neighs/atom = 60.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.944202870741, Press = 0.971346170745133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8492.4195 -8492.4195 -8562.523 -8562.523 271.30784 271.30784 23751.848 23751.848 39.131885 39.131885 95000 -8491.5089 -8491.5089 -8560.7106 -8560.7106 267.81758 267.81758 23729.102 23729.102 2001.8153 2001.8153 Loop time of 6.93095 on 1 procs for 1000 steps with 2000 atoms Performance: 12.466 ns/day, 1.925 hours/ns, 144.280 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6274 | 6.6274 | 6.6274 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24923 | 0.24923 | 0.24923 | 0.0 | 3.60 Other | | 0.03187 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120712 ave 120712 max 120712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120712 Ave neighs/atom = 60.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.919930305932, Press = 0.725443277107968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8491.5089 -8491.5089 -8560.7106 -8560.7106 267.81758 267.81758 23729.102 23729.102 2001.8153 2001.8153 96000 -8495.632 -8495.632 -8564.64 -8564.64 267.06821 267.06821 23746.497 23746.497 -31.072479 -31.072479 Loop time of 7.08655 on 1 procs for 1000 steps with 2000 atoms Performance: 12.192 ns/day, 1.968 hours/ns, 141.112 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6925 | 6.6925 | 6.6925 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062727 | 0.062727 | 0.062727 | 0.0 | 0.89 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27904 | 0.27904 | 0.27904 | 0.0 | 3.94 Other | | 0.05223 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120834 ave 120834 max 120834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120834 Ave neighs/atom = 60.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.904281711201, Press = 0.0139179263190633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8495.632 -8495.632 -8564.64 -8564.64 267.06821 267.06821 23746.497 23746.497 -31.072479 -31.072479 97000 -8491.4808 -8491.4808 -8560.9702 -8560.9702 268.93136 268.93136 23792.564 23792.564 -3069.5613 -3069.5613 Loop time of 7.00388 on 1 procs for 1000 steps with 2000 atoms Performance: 12.336 ns/day, 1.946 hours/ns, 142.778 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.61 | 6.61 | 6.61 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063164 | 0.063164 | 0.063164 | 0.0 | 0.90 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26904 | 0.26904 | 0.26904 | 0.0 | 3.84 Other | | 0.06161 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120582 ave 120582 max 120582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120582 Ave neighs/atom = 60.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.889500074677, Press = 0.532673376062769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8491.4808 -8491.4808 -8560.9702 -8560.9702 268.93136 268.93136 23792.564 23792.564 -3069.5613 -3069.5613 98000 -8497.3443 -8497.3443 -8564.5338 -8564.5338 260.03013 260.03013 23733.068 23733.068 940.34439 940.34439 Loop time of 6.84812 on 1 procs for 1000 steps with 2000 atoms Performance: 12.617 ns/day, 1.902 hours/ns, 146.025 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3554 | 6.3554 | 6.3554 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 1.93 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32855 | 0.32855 | 0.32855 | 0.0 | 4.80 Other | | 0.03173 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3323 ave 3323 max 3323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120594 ave 120594 max 120594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120594 Ave neighs/atom = 60.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.877563066389, Press = 1.96543590206594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8497.3443 -8497.3443 -8564.5338 -8564.5338 260.03013 260.03013 23733.068 23733.068 940.34439 940.34439 99000 -8491.8451 -8491.8451 -8562.5064 -8562.5064 273.46636 273.46636 23733.162 23733.162 1549.6682 1549.6682 Loop time of 7.09052 on 1 procs for 1000 steps with 2000 atoms Performance: 12.185 ns/day, 1.970 hours/ns, 141.033 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7959 | 6.7959 | 6.7959 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062997 | 0.062997 | 0.062997 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21973 | 0.21973 | 0.21973 | 0.0 | 3.10 Other | | 0.01188 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120722 ave 120722 max 120722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120722 Ave neighs/atom = 60.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853582761469, Press = 0.589573677585247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8491.8451 -8491.8451 -8562.5064 -8562.5064 273.46636 273.46636 23733.162 23733.162 1549.6682 1549.6682 100000 -8492.1933 -8492.1933 -8564.082 -8564.082 278.2165 278.2165 23751.075 23751.075 -138.39402 -138.39402 Loop time of 7.20122 on 1 procs for 1000 steps with 2000 atoms Performance: 11.998 ns/day, 2.000 hours/ns, 138.865 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7766 | 6.7766 | 6.7766 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 1.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21995 | 0.21995 | 0.21995 | 0.0 | 3.05 Other | | 0.0617 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120810 ave 120810 max 120810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120810 Ave neighs/atom = 60.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.864788601689, Press = 0.305941354308313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8492.1933 -8492.1933 -8564.082 -8564.082 278.2165 278.2165 23751.075 23751.075 -138.39402 -138.39402 101000 -8488.2813 -8488.2813 -8561.0984 -8561.0984 281.80947 281.80947 23778.47 23778.47 -1796.7901 -1796.7901 Loop time of 7.43616 on 1 procs for 1000 steps with 2000 atoms Performance: 11.619 ns/day, 2.066 hours/ns, 134.478 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1233 | 7.1233 | 7.1233 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042341 | 0.042341 | 0.042341 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17853 | 0.17853 | 0.17853 | 0.0 | 2.40 Other | | 0.09194 | | | 1.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120636 ave 120636 max 120636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120636 Ave neighs/atom = 60.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885542047098, Press = 0.374938173060862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8488.2813 -8488.2813 -8561.0984 -8561.0984 281.80947 281.80947 23778.47 23778.47 -1796.7901 -1796.7901 102000 -8492.5747 -8492.5747 -8563.539 -8563.539 274.63882 274.63882 23755.75 23755.75 -488.99891 -488.99891 Loop time of 6.49123 on 1 procs for 1000 steps with 2000 atoms Performance: 13.310 ns/day, 1.803 hours/ns, 154.054 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1779 | 6.1779 | 6.1779 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0993 | 0.0993 | 0.0993 | 0.0 | 1.53 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 2.50 Other | | 0.05167 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120618 ave 120618 max 120618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120618 Ave neighs/atom = 60.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885838615792, Press = 1.28107284306458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8492.5747 -8492.5747 -8563.539 -8563.539 274.63882 274.63882 23755.75 23755.75 -488.99891 -488.99891 103000 -8492.6768 -8492.6768 -8563.341 -8563.341 273.47784 273.47784 23700.731 23700.731 4071.2283 4071.2283 Loop time of 6.79425 on 1 procs for 1000 steps with 2000 atoms Performance: 12.717 ns/day, 1.887 hours/ns, 147.183 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4091 | 6.4091 | 6.4091 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063066 | 0.063066 | 0.063066 | 0.0 | 0.93 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.28993 | 0.28993 | 0.28993 | 0.0 | 4.27 Other | | 0.03211 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120690 ave 120690 max 120690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120690 Ave neighs/atom = 60.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901467760484, Press = 0.775380524991599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8492.6768 -8492.6768 -8563.341 -8563.341 273.47784 273.47784 23700.731 23700.731 4071.2283 4071.2283 104000 -8488.8411 -8488.8411 -8561.4251 -8561.4251 280.9077 280.9077 23757.763 23757.763 -126.52317 -126.52317 Loop time of 6.78754 on 1 procs for 1000 steps with 2000 atoms Performance: 12.729 ns/day, 1.885 hours/ns, 147.329 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3912 | 6.3912 | 6.3912 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06454 | 0.06454 | 0.06454 | 0.0 | 0.95 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27947 | 0.27947 | 0.27947 | 0.0 | 4.12 Other | | 0.05228 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120818 ave 120818 max 120818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120818 Ave neighs/atom = 60.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926186100038, Press = 0.0789970757764692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8488.8411 -8488.8411 -8561.4251 -8561.4251 280.9077 280.9077 23757.763 23757.763 -126.52317 -126.52317 105000 -8492.3482 -8492.3482 -8562.1572 -8562.1572 270.16823 270.16823 23757.464 23757.464 -500.01057 -500.01057 Loop time of 7.04316 on 1 procs for 1000 steps with 2000 atoms Performance: 12.267 ns/day, 1.956 hours/ns, 141.982 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6797 | 6.6797 | 6.6797 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062339 | 0.062339 | 0.062339 | 0.0 | 0.89 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25956 | 0.25956 | 0.25956 | 0.0 | 3.69 Other | | 0.04152 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120624 ave 120624 max 120624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120624 Ave neighs/atom = 60.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.945032568619, Press = 0.643795560199781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8492.3482 -8492.3482 -8562.1572 -8562.1572 270.16823 270.16823 23757.464 23757.464 -500.01057 -500.01057 106000 -8493.5502 -8493.5502 -8564.9509 -8564.9509 276.32808 276.32808 23748.278 23748.278 -18.611287 -18.611287 Loop time of 6.40698 on 1 procs for 1000 steps with 2000 atoms Performance: 13.485 ns/day, 1.780 hours/ns, 156.080 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9621 | 5.9621 | 5.9621 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072567 | 0.072567 | 0.072567 | 0.0 | 1.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36023 | 0.36023 | 0.36023 | 0.0 | 5.62 Other | | 0.01205 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120550 ave 120550 max 120550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120550 Ave neighs/atom = 60.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.958402753696, Press = 0.656077450357804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8493.5502 -8493.5502 -8564.9509 -8564.9509 276.32808 276.32808 23748.278 23748.278 -18.611287 -18.611287 107000 -8491.3547 -8491.3547 -8561.8773 -8561.8773 272.92963 272.92963 23735.002 23735.002 1540.7244 1540.7244 Loop time of 6.80205 on 1 procs for 1000 steps with 2000 atoms Performance: 12.702 ns/day, 1.889 hours/ns, 147.015 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.459 | 6.459 | 6.459 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092382 | 0.092382 | 0.092382 | 0.0 | 1.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23908 | 0.23908 | 0.23908 | 0.0 | 3.51 Other | | 0.01156 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3289 ave 3289 max 3289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120738 ave 120738 max 120738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120738 Ave neighs/atom = 60.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.94763244847, Press = 0.341639248872449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8491.3547 -8491.3547 -8561.8773 -8561.8773 272.92963 272.92963 23735.002 23735.002 1540.7244 1540.7244 108000 -8495.7771 -8495.7771 -8563.2858 -8563.2858 261.26589 261.26589 23760.107 23760.107 -899.07907 -899.07907 Loop time of 6.48139 on 1 procs for 1000 steps with 2000 atoms Performance: 13.330 ns/day, 1.800 hours/ns, 154.288 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1171 | 6.1171 | 6.1171 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042859 | 0.042859 | 0.042859 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2694 | 0.2694 | 0.2694 | 0.0 | 4.16 Other | | 0.05196 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120738 ave 120738 max 120738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120738 Ave neighs/atom = 60.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.927075107091, Press = -0.0273384125506121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8495.7771 -8495.7771 -8563.2858 -8563.2858 261.26589 261.26589 23760.107 23760.107 -899.07907 -899.07907 109000 -8490.0215 -8490.0215 -8561.2232 -8561.2232 275.55786 275.55786 23786.139 23786.139 -2463.9327 -2463.9327 Loop time of 6.37963 on 1 procs for 1000 steps with 2000 atoms Performance: 13.543 ns/day, 1.772 hours/ns, 156.749 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0583 | 6.0583 | 6.0583 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062115 | 0.062115 | 0.062115 | 0.0 | 0.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24767 | 0.24767 | 0.24767 | 0.0 | 3.88 Other | | 0.0115 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120562 ave 120562 max 120562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120562 Ave neighs/atom = 60.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.922626442686, Press = 0.811644748763813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8490.0215 -8490.0215 -8561.2232 -8561.2232 275.55786 275.55786 23786.139 23786.139 -2463.9327 -2463.9327 110000 -8490.855 -8490.855 -8561.2678 -8561.2678 272.50503 272.50503 23731.533 23731.533 1692.6912 1692.6912 Loop time of 6.53083 on 1 procs for 1000 steps with 2000 atoms Performance: 13.230 ns/day, 1.814 hours/ns, 153.120 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2071 | 6.2071 | 6.2071 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2695 | 0.2695 | 0.2695 | 0.0 | 4.13 Other | | 0.03197 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120512 ave 120512 max 120512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120512 Ave neighs/atom = 60.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.924775692799, Press = 1.01541927121746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8490.855 -8490.855 -8561.2678 -8561.2678 272.50503 272.50503 23731.533 23731.533 1692.6912 1692.6912 111000 -8494.8457 -8494.8457 -8564.1018 -8564.1018 268.02804 268.02804 23738.31 23738.31 724.80832 724.80832 Loop time of 6.44159 on 1 procs for 1000 steps with 2000 atoms Performance: 13.413 ns/day, 1.789 hours/ns, 155.241 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9894 | 5.9894 | 5.9894 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042091 | 0.042091 | 0.042091 | 0.0 | 0.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.39853 | 0.39853 | 0.39853 | 0.0 | 6.19 Other | | 0.01156 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120678 ave 120678 max 120678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120678 Ave neighs/atom = 60.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.920542677203, Press = 0.163812920477434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8494.8457 -8494.8457 -8564.1018 -8564.1018 268.02804 268.02804 23738.31 23738.31 724.80832 724.80832 112000 -8490.9868 -8490.9868 -8561.3043 -8561.3043 272.13585 272.13585 23768.506 23768.506 -1139.8417 -1139.8417 Loop time of 6.5935 on 1 procs for 1000 steps with 2000 atoms Performance: 13.104 ns/day, 1.832 hours/ns, 151.664 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.149 | 6.149 | 6.149 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082729 | 0.082729 | 0.082729 | 0.0 | 1.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34998 | 0.34998 | 0.34998 | 0.0 | 5.31 Other | | 0.01173 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120772 ave 120772 max 120772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120772 Ave neighs/atom = 60.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.900670924176, Press = 0.398414572709533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8490.9868 -8490.9868 -8561.3043 -8561.3043 272.13585 272.13585 23768.506 23768.506 -1139.8417 -1139.8417 113000 -8492.895 -8492.895 -8562.718 -8562.718 270.22225 270.22225 23753.273 23753.273 -284.81458 -284.81458 Loop time of 6.4999 on 1 procs for 1000 steps with 2000 atoms Performance: 13.293 ns/day, 1.806 hours/ns, 153.849 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2771 | 6.2771 | 6.2771 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041839 | 0.041839 | 0.041839 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 2.29 Other | | 0.03183 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120648 ave 120648 max 120648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120648 Ave neighs/atom = 60.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.906898678454, Press = 0.657285935589883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8492.895 -8492.895 -8562.718 -8562.718 270.22225 270.22225 23753.273 23753.273 -284.81458 -284.81458 114000 -8489.7046 -8489.7046 -8562.5201 -8562.5201 281.80344 281.80344 23741.696 23741.696 819.24987 819.24987 Loop time of 6.59783 on 1 procs for 1000 steps with 2000 atoms Performance: 13.095 ns/day, 1.833 hours/ns, 151.565 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3539 | 6.3539 | 6.3539 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 1.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12903 | 0.12903 | 0.12903 | 0.0 | 1.96 Other | | 0.01185 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120700 ave 120700 max 120700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120700 Ave neighs/atom = 60.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.928454478236, Press = 0.522861121967644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8489.7046 -8489.7046 -8562.5201 -8562.5201 281.80344 281.80344 23741.696 23741.696 819.24987 819.24987 115000 -8490.7705 -8490.7705 -8561.9839 -8561.9839 275.60335 275.60335 23742.255 23742.255 835.0472 835.0472 Loop time of 6.50672 on 1 procs for 1000 steps with 2000 atoms Performance: 13.279 ns/day, 1.807 hours/ns, 153.687 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1944 | 6.1944 | 6.1944 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042266 | 0.042266 | 0.042266 | 0.0 | 0.65 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.21827 | 0.21827 | 0.21827 | 0.0 | 3.35 Other | | 0.05172 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120730 ave 120730 max 120730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120730 Ave neighs/atom = 60.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.938395526002, Press = 0.117804541268793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8490.7705 -8490.7705 -8561.9839 -8561.9839 275.60335 275.60335 23742.255 23742.255 835.0472 835.0472 116000 -8493.2672 -8493.2672 -8562.6439 -8562.6439 268.49478 268.49478 23788.778 23788.778 -3110.0973 -3110.0973 Loop time of 6.54045 on 1 procs for 1000 steps with 2000 atoms Performance: 13.210 ns/day, 1.817 hours/ns, 152.895 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2759 | 6.2759 | 6.2759 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083201 | 0.083201 | 0.083201 | 0.0 | 1.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16936 | 0.16936 | 0.16936 | 0.0 | 2.59 Other | | 0.01192 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120724 ave 120724 max 120724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120724 Ave neighs/atom = 60.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23751.6192881528 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0