# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.24405661970377*${_u_distance} variable latticeconst_converted equal 4.24405661970377*1 lattice fcc ${latticeconst_converted} lattice fcc 4.24405661970377 Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00109386 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 76444.0182483146 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 76444.0182483146*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 76444.0182483146 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.242 | 6.242 | 6.242 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 35.198823 35.198823 -95.657278 -95.657278 253.15 253.15 76444.018 76444.018 1828.393 1828.393 1000 108.17971 108.17971 -22.462423 -22.462423 252.73607 252.73607 112942.89 112942.89 3684.492 3684.492 Loop time of 29.3457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.944 ns/day, 8.152 hours/ns, 34.076 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.898 | 27.898 | 27.898 | 0.0 | 95.07 Neigh | 0.80655 | 0.80655 | 0.80655 | 0.0 | 2.75 Comm | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.55 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.45252 | 0.45252 | 0.45252 | 0.0 | 1.54 Other | | 0.02696 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498584 ave 498584 max 498584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498584 Ave neighs/atom = 124.646 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 108.17971 108.17971 -22.462423 -22.462423 252.73607 252.73607 112942.89 112942.89 3684.492 3684.492 2000 110.74324 110.74324 -20.629663 -20.629663 254.14979 254.14979 153764.05 153764.05 1859.5108 1859.5108 Loop time of 16.4784 on 1 procs for 1000 steps with 4000 atoms Performance: 5.243 ns/day, 4.577 hours/ns, 60.685 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.487 | 15.487 | 15.487 | 0.0 | 93.99 Neigh | 0.52585 | 0.52585 | 0.52585 | 0.0 | 3.19 Comm | 0.11006 | 0.11006 | 0.11006 | 0.0 | 0.67 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.31065 | 0.31065 | 0.31065 | 0.0 | 1.89 Other | | 0.0444 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6049 ave 6049 max 6049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365514 ave 365514 max 365514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365514 Ave neighs/atom = 91.3785 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 110.74324 110.74324 -20.629663 -20.629663 254.14979 254.14979 153764.05 153764.05 1859.5108 1859.5108 3000 111.52892 111.52892 -17.206713 -17.206713 249.04782 249.04782 197605 197605 1156.5969 1156.5969 Loop time of 13.3838 on 1 procs for 1000 steps with 4000 atoms Performance: 6.456 ns/day, 3.718 hours/ns, 74.717 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 93.06 Neigh | 0.47448 | 0.47448 | 0.47448 | 0.0 | 3.55 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 0.83 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.31673 | 0.31673 | 0.31673 | 0.0 | 2.37 Other | | 0.02629 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5330 ave 5330 max 5330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283030 ave 283030 max 283030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283030 Ave neighs/atom = 70.7575 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 111.52892 111.52892 -17.206713 -17.206713 249.04782 249.04782 197605 197605 1156.5969 1156.5969 4000 115.72083 115.72083 -14.252661 -14.252661 251.44252 251.44252 246973.02 246973.02 830.1209 830.1209 Loop time of 9.78392 on 1 procs for 1000 steps with 4000 atoms Performance: 8.831 ns/day, 2.718 hours/ns, 102.209 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9493 | 8.9493 | 8.9493 | 0.0 | 91.47 Neigh | 0.38967 | 0.38967 | 0.38967 | 0.0 | 3.98 Comm | 0.068794 | 0.068794 | 0.068794 | 0.0 | 0.70 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.33309 | 0.33309 | 0.33309 | 0.0 | 3.40 Other | | 0.04304 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858 ave 4858 max 4858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225758 ave 225758 max 225758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225758 Ave neighs/atom = 56.4395 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 115.72083 115.72083 -14.252661 -14.252661 251.44252 251.44252 246973.02 246973.02 830.1209 830.1209 5000 118.59767 118.59767 -11.251092 -11.251092 251.20124 251.20124 303753.34 303753.34 631.33924 631.33924 Loop time of 16.6322 on 1 procs for 1000 steps with 4000 atoms Performance: 5.195 ns/day, 4.620 hours/ns, 60.125 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.161 | 15.161 | 15.161 | 0.0 | 91.15 Neigh | 0.56034 | 0.56034 | 0.56034 | 0.0 | 3.37 Comm | 0.19875 | 0.19875 | 0.19875 | 0.0 | 1.19 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.66166 | 0.66166 | 0.66166 | 0.0 | 3.98 Other | | 0.05063 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184252 ave 184252 max 184252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184252 Ave neighs/atom = 46.063 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.113428072504, Press = 637.531301336507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 118.59767 118.59767 -11.251092 -11.251092 251.20124 251.20124 303753.34 303753.34 631.33924 631.33924 6000 121.23568 121.23568 -10.307433 -10.307433 254.47908 254.47908 369716.23 369716.23 470.1002 470.1002 Loop time of 7.27635 on 1 procs for 1000 steps with 4000 atoms Performance: 11.874 ns/day, 2.021 hours/ns, 137.432 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.574 | 6.574 | 6.574 | 0.0 | 90.35 Neigh | 0.29849 | 0.29849 | 0.29849 | 0.0 | 4.10 Comm | 0.075457 | 0.075457 | 0.075457 | 0.0 | 1.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2911 | 0.2911 | 0.2911 | 0.0 | 4.00 Other | | 0.03723 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151732 ave 151732 max 151732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151732 Ave neighs/atom = 37.933 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.106172234529, Press = 550.018175167954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 121.23568 121.23568 -10.307433 -10.307433 254.47908 254.47908 369716.23 369716.23 470.1002 470.1002 7000 121.78272 121.78272 -8.4206168 -8.4206168 251.88718 251.88718 446591.79 446591.79 368.9378 368.9378 Loop time of 6.10752 on 1 procs for 1000 steps with 4000 atoms Performance: 14.146 ns/day, 1.697 hours/ns, 163.733 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4325 | 5.4325 | 5.4325 | 0.0 | 88.95 Neigh | 0.24943 | 0.24943 | 0.24943 | 0.0 | 4.08 Comm | 0.058233 | 0.058233 | 0.058233 | 0.0 | 0.95 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.32937 | 0.32937 | 0.32937 | 0.0 | 5.39 Other | | 0.03791 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125872 ave 125872 max 125872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125872 Ave neighs/atom = 31.468 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.129083909522, Press = 489.181751067957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 121.78272 121.78272 -8.4206168 -8.4206168 251.88718 251.88718 446591.79 446591.79 368.9378 368.9378 8000 123.38329 123.38329 -7.2840388 -7.2840388 252.78481 252.78481 536265.24 536265.24 296.58075 296.58075 Loop time of 5.18747 on 1 procs for 1000 steps with 4000 atoms Performance: 16.656 ns/day, 1.441 hours/ns, 192.772 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5396 | 4.5396 | 4.5396 | 0.0 | 87.51 Neigh | 0.23844 | 0.23844 | 0.23844 | 0.0 | 4.60 Comm | 0.043174 | 0.043174 | 0.043174 | 0.0 | 0.83 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34249 | 0.34249 | 0.34249 | 0.0 | 6.60 Other | | 0.02377 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3521 ave 3521 max 3521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104422 ave 104422 max 104422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104422 Ave neighs/atom = 26.1055 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.039901717677, Press = 439.613942261349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 123.38329 123.38329 -7.2840388 -7.2840388 252.78481 252.78481 536265.24 536265.24 296.58075 296.58075 9000 124.95177 124.95177 -5.4407369 -5.4407369 252.25315 252.25315 641681.12 641681.12 249.64943 249.64943 Loop time of 4.67883 on 1 procs for 1000 steps with 4000 atoms Performance: 18.466 ns/day, 1.300 hours/ns, 213.729 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.995 | 3.995 | 3.995 | 0.0 | 85.38 Neigh | 0.28778 | 0.28778 | 0.28778 | 0.0 | 6.15 Comm | 0.039301 | 0.039301 | 0.039301 | 0.0 | 0.84 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33347 | 0.33347 | 0.33347 | 0.0 | 7.13 Other | | 0.02325 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3280 ave 3280 max 3280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87254 ave 87254 max 87254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87254 Ave neighs/atom = 21.8135 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264953322134, Press = 398.947682850036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 124.95177 124.95177 -5.4407369 -5.4407369 252.25315 252.25315 641681.12 641681.12 249.64943 249.64943 10000 124.95092 124.95092 -4.9026319 -4.9026319 251.21051 251.21051 765035.47 765035.47 200.75747 200.75747 Loop time of 3.92932 on 1 procs for 1000 steps with 4000 atoms Performance: 21.989 ns/day, 1.091 hours/ns, 254.497 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3475 | 3.3475 | 3.3475 | 0.0 | 85.19 Neigh | 0.19697 | 0.19697 | 0.19697 | 0.0 | 5.01 Comm | 0.037398 | 0.037398 | 0.037398 | 0.0 | 0.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.32473 | 0.32473 | 0.32473 | 0.0 | 8.26 Other | | 0.02264 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73102 ave 73102 max 73102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73102 Ave neighs/atom = 18.2755 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.083790794177, Press = 364.331546543538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 124.95092 124.95092 -4.9026319 -4.9026319 251.21051 251.21051 765035.47 765035.47 200.75747 200.75747 11000 125.67282 125.67282 -3.9647439 -3.9647439 250.79266 250.79266 909091.6 909091.6 166.77125 166.77125 Loop time of 3.20796 on 1 procs for 1000 steps with 4000 atoms Performance: 26.933 ns/day, 0.891 hours/ns, 311.725 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6372 | 2.6372 | 2.6372 | 0.0 | 82.21 Neigh | 0.23442 | 0.23442 | 0.23442 | 0.0 | 7.31 Comm | 0.036094 | 0.036094 | 0.036094 | 0.0 | 1.13 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.27773 | 0.27773 | 0.27773 | 0.0 | 8.66 Other | | 0.02247 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2774 ave 2774 max 2774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61526 ave 61526 max 61526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61526 Ave neighs/atom = 15.3815 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910843813866, Press = 334.472221397468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 125.67282 125.67282 -3.9647439 -3.9647439 250.79266 250.79266 909091.6 909091.6 166.77125 166.77125 12000 124.88375 124.88375 -3.4818908 -3.4818908 248.33203 248.33203 1079302.9 1079302.9 135.22413 135.22413 Loop time of 2.80039 on 1 procs for 1000 steps with 4000 atoms Performance: 30.853 ns/day, 0.778 hours/ns, 357.093 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3156 | 2.3156 | 2.3156 | 0.0 | 82.69 Neigh | 0.13989 | 0.13989 | 0.13989 | 0.0 | 5.00 Comm | 0.032685 | 0.032685 | 0.032685 | 0.0 | 1.17 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.29 | 0.29 | 0.29 | 0.0 | 10.36 Other | | 0.02212 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51832 ave 51832 max 51832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51832 Ave neighs/atom = 12.958 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.866333631037, Press = 308.874482359018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 124.88375 124.88375 -3.4818908 -3.4818908 248.33203 248.33203 1079302.9 1079302.9 135.22413 135.22413 13000 127.63891 127.63891 -2.7012999 -2.7012999 252.15197 252.15197 1277776.8 1277776.8 117.26157 117.26157 Loop time of 2.69195 on 1 procs for 1000 steps with 4000 atoms Performance: 32.096 ns/day, 0.748 hours/ns, 371.478 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1025 | 2.1025 | 2.1025 | 0.0 | 78.10 Neigh | 0.14728 | 0.14728 | 0.14728 | 0.0 | 5.47 Comm | 0.043504 | 0.043504 | 0.043504 | 0.0 | 1.62 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3644 | 0.3644 | 0.3644 | 0.0 | 13.54 Other | | 0.03422 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2427 ave 2427 max 2427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 10.8545 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.814885487395, Press = 286.332027340199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 127.63891 127.63891 -2.7012999 -2.7012999 252.15197 252.15197 1277776.8 1277776.8 117.26157 117.26157 14000 128.50026 128.50026 -2.4049497 -2.4049497 253.24501 253.24501 1511139.3 1511139.3 97.973513 97.973513 Loop time of 2.98208 on 1 procs for 1000 steps with 4000 atoms Performance: 28.973 ns/day, 0.828 hours/ns, 335.336 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.381 | 2.381 | 2.381 | 0.0 | 79.84 Neigh | 0.2053 | 0.2053 | 0.2053 | 0.0 | 6.88 Comm | 0.028813 | 0.028813 | 0.028813 | 0.0 | 0.97 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.33306 | 0.33306 | 0.33306 | 0.0 | 11.17 Other | | 0.0338 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2287 ave 2287 max 2287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36934 ave 36934 max 36934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36934 Ave neighs/atom = 9.2335 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.880414717885, Press = 266.520359298037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 128.50026 128.50026 -2.4049497 -2.4049497 253.24501 253.24501 1511139.3 1511139.3 97.973513 97.973513 15000 130.68671 130.68671 -1.9025211 -1.9025211 256.50286 256.50286 1784680.3 1784680.3 83.384388 83.384388 Loop time of 5.05051 on 1 procs for 1000 steps with 4000 atoms Performance: 17.107 ns/day, 1.403 hours/ns, 198.000 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0075 | 4.0075 | 4.0075 | 0.0 | 79.35 Neigh | 0.35035 | 0.35035 | 0.35035 | 0.0 | 6.94 Comm | 0.046859 | 0.046859 | 0.046859 | 0.0 | 0.93 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.61078 | 0.61078 | 0.61078 | 0.0 | 12.09 Other | | 0.03498 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31346 ave 31346 max 31346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31346 Ave neighs/atom = 7.8365 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906544814847, Press = 248.931560586079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.345 | 6.345 | 6.345 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 130.68671 130.68671 -1.9025211 -1.9025211 256.50286 256.50286 1784680.3 1784680.3 83.384388 83.384388 16000 127.68172 127.68172 -1.6493557 -1.6493557 250.19974 250.19974 2105941.9 2105941.9 68.609598 68.609598 Loop time of 3.50543 on 1 procs for 1000 steps with 4000 atoms Performance: 24.647 ns/day, 0.974 hours/ns, 285.272 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8007 | 2.8007 | 2.8007 | 0.0 | 79.90 Neigh | 0.17471 | 0.17471 | 0.17471 | 0.0 | 4.98 Comm | 0.058731 | 0.058731 | 0.058731 | 0.0 | 1.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41697 | 0.41697 | 0.41697 | 0.0 | 11.89 Other | | 0.05426 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2030 ave 2030 max 2030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26702 ave 26702 max 26702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26702 Ave neighs/atom = 6.6755 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897009516096, Press = 233.256602070261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.368 | 6.368 | 6.368 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.68172 127.68172 -1.6493557 -1.6493557 250.19974 250.19974 2105941.9 2105941.9 68.609598 68.609598 17000 128.16181 128.16181 -1.6371954 -1.6371954 251.10497 251.10497 2481935.2 2481935.2 56.635433 56.635433 Loop time of 1.948 on 1 procs for 1000 steps with 4000 atoms Performance: 44.353 ns/day, 0.541 hours/ns, 513.348 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4654 | 1.4654 | 1.4654 | 0.0 | 75.23 Neigh | 0.097135 | 0.097135 | 0.097135 | 0.0 | 4.99 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 1.35 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.33671 | 0.33671 | 0.33671 | 0.0 | 17.28 Other | | 0.02234 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1934 ave 1934 max 1934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 5.692 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.93783101117, Press = 219.188594588264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.381 | 6.381 | 6.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 128.16181 128.16181 -1.6371954 -1.6371954 251.10497 251.10497 2481935.2 2481935.2 56.635433 56.635433 18000 127.37751 127.37751 -1.4452312 -1.4452312 249.21633 249.21633 2922535.6 2922535.6 47.77537 47.77537 Loop time of 1.75923 on 1 procs for 1000 steps with 4000 atoms Performance: 49.112 ns/day, 0.489 hours/ns, 568.431 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 71.83 Neigh | 0.10844 | 0.10844 | 0.10844 | 0.0 | 6.16 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 1.47 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.318 | 0.318 | 0.318 | 0.0 | 18.08 Other | | 0.04317 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1866 ave 1866 max 1866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19082 ave 19082 max 19082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19082 Ave neighs/atom = 4.7705 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.960195891865, Press = 206.522143828774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 127.37751 127.37751 -1.4452312 -1.4452312 249.21633 249.21633 2922535.6 2922535.6 47.77537 47.77537 19000 127.72612 127.72612 -1.0506405 -1.0506405 249.12738 249.12738 3437366.6 3437366.6 40.996132 40.996132 Loop time of 1.80036 on 1 procs for 1000 steps with 4000 atoms Performance: 47.990 ns/day, 0.500 hours/ns, 555.445 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2753 | 1.2753 | 1.2753 | 0.0 | 70.84 Neigh | 0.11712 | 0.11712 | 0.11712 | 0.0 | 6.51 Comm | 0.038484 | 0.038484 | 0.038484 | 0.0 | 2.14 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33213 | 0.33213 | 0.33213 | 0.0 | 18.45 Other | | 0.03724 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1786 ave 1786 max 1786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16290 ave 16290 max 16290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16290 Ave neighs/atom = 4.0725 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.95605467557, Press = 195.06509034019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.425 | 6.425 | 6.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 127.72612 127.72612 -1.0506405 -1.0506405 249.12738 249.12738 3437366.6 3437366.6 40.996132 40.996132 20000 130.51633 130.51633 -0.93191691 -0.93191691 254.29554 254.29554 4039966.5 4039966.5 35.332981 35.332981 Loop time of 1.62457 on 1 procs for 1000 steps with 4000 atoms Performance: 53.183 ns/day, 0.451 hours/ns, 615.546 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1977 | 1.1977 | 1.1977 | 0.0 | 73.73 Neigh | 0.089117 | 0.089117 | 0.089117 | 0.0 | 5.49 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 1.49 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.2921 | 0.2921 | 0.2921 | 0.0 | 17.98 Other | | 0.02135 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1704 ave 1704 max 1704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13904 ave 13904 max 13904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13904 Ave neighs/atom = 3.476 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881675024432, Press = 184.669904456421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.458 | 6.458 | 6.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 130.51633 130.51633 -0.93191691 -0.93191691 254.29554 254.29554 4039966.5 4039966.5 35.332981 35.332981 21000 130.36443 130.36443 -0.88862496 -0.88862496 253.91793 253.91793 4745251.7 4745251.7 29.78042 29.78042 Loop time of 1.42453 on 1 procs for 1000 steps with 4000 atoms Performance: 60.652 ns/day, 0.396 hours/ns, 701.988 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9849 | 0.9849 | 0.9849 | 0.0 | 69.14 Neigh | 0.072772 | 0.072772 | 0.072772 | 0.0 | 5.11 Comm | 0.023213 | 0.023213 | 0.023213 | 0.0 | 1.63 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32298 | 0.32298 | 0.32298 | 0.0 | 22.67 Other | | 0.02063 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11996 ave 11996 max 11996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11996 Ave neighs/atom = 2.999 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.868239913954, Press = 175.205062310224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.494 | 6.494 | 6.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 130.36443 130.36443 -0.88862496 -0.88862496 253.91793 253.91793 4745251.7 4745251.7 29.78042 29.78042 22000 131.75638 131.75638 -0.79608027 -0.79608027 256.43172 256.43172 5572636 5572636 25.611456 25.611456 Loop time of 1.43386 on 1 procs for 1000 steps with 4000 atoms Performance: 60.257 ns/day, 0.398 hours/ns, 697.419 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 71.90 Neigh | 0.083458 | 0.083458 | 0.083458 | 0.0 | 5.82 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 1.46 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.27854 | 0.27854 | 0.27854 | 0.0 | 19.43 Other | | 0.01983 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1397 ave 1397 max 1397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10096 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10096 Ave neighs/atom = 2.524 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88522189728, Press = 166.570103862249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.535 | 6.535 | 6.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 131.75638 131.75638 -0.79608027 -0.79608027 256.43172 256.43172 5572636 5572636 25.611456 25.611456 23000 128.58599 128.58599 -0.51164513 -0.51164513 249.74812 249.74812 6543167.4 6543167.4 21.352502 21.352502 Loop time of 1.1846 on 1 procs for 1000 steps with 4000 atoms Performance: 72.936 ns/day, 0.329 hours/ns, 844.163 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80434 | 0.80434 | 0.80434 | 0.0 | 67.90 Neigh | 0.075865 | 0.075865 | 0.075865 | 0.0 | 6.40 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 1.61 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26551 | 0.26551 | 0.26551 | 0.0 | 22.41 Other | | 0.01978 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1276 ave 1276 max 1276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 2.1295 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932279999385, Press = 158.664512132387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.579 | 6.579 | 6.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 128.58599 128.58599 -0.51164513 -0.51164513 249.74812 249.74812 6543167.4 6543167.4 21.352502 21.352502 24000 129.8652 129.8652 -0.58274889 -0.58274889 252.36041 252.36041 7676682.6 7676682.6 18.268817 18.268817 Loop time of 1.13289 on 1 procs for 1000 steps with 4000 atoms Performance: 76.265 ns/day, 0.315 hours/ns, 882.697 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72787 | 0.72787 | 0.72787 | 0.0 | 64.25 Neigh | 0.078339 | 0.078339 | 0.078339 | 0.0 | 6.91 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 1.66 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27586 | 0.27586 | 0.27586 | 0.0 | 24.35 Other | | 0.03199 | | | 2.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1195 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7212 Ave neighs/atom = 1.803 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903570482458, Press = 151.401255632801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.627 | 6.627 | 6.627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 129.8652 129.8652 -0.58274889 -0.58274889 252.36041 252.36041 7676682.6 7676682.6 18.268817 18.268817 25000 128.48809 128.48809 -0.40859772 -0.40859772 249.35938 249.35938 9002147.4 9002147.4 15.445947 15.445947 Loop time of 1.08245 on 1 procs for 1000 steps with 4000 atoms Performance: 79.819 ns/day, 0.301 hours/ns, 923.828 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70217 | 0.70217 | 0.70217 | 0.0 | 64.87 Neigh | 0.070698 | 0.070698 | 0.070698 | 0.0 | 6.53 Comm | 0.018421 | 0.018421 | 0.018421 | 0.0 | 1.70 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.2712 | 0.2712 | 0.2712 | 0.0 | 25.05 Other | | 0.01991 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6080 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6080 Ave neighs/atom = 1.52 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.912341830655, Press = 144.712111674098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 128.48809 128.48809 -0.40859772 -0.40859772 249.35938 249.35938 9002147.4 9002147.4 15.445947 15.445947 26000 128.54807 128.54807 -0.32132708 -0.32132708 249.30658 249.30658 10555484 10555484 13.131259 13.131259 Loop time of 1.47027 on 1 procs for 1000 steps with 4000 atoms Performance: 58.765 ns/day, 0.408 hours/ns, 680.147 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97627 | 0.97627 | 0.97627 | 0.0 | 66.40 Neigh | 0.079389 | 0.079389 | 0.079389 | 0.0 | 5.40 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 1.47 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.37327 | 0.37327 | 0.37327 | 0.0 | 25.39 Other | | 0.01961 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1065 ave 1065 max 1065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5234 ave 5234 max 5234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5234 Ave neighs/atom = 1.3085 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.938001177941, Press = 138.54017770205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.768 | 6.768 | 6.768 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 128.54807 128.54807 -0.32132708 -0.32132708 249.30658 249.30658 10555484 10555484 13.131259 13.131259 27000 130.28332 130.28332 -0.21079266 -0.21079266 252.44972 252.44972 12365225 12365225 11.406381 11.406381 Loop time of 1.08348 on 1 procs for 1000 steps with 4000 atoms Performance: 79.743 ns/day, 0.301 hours/ns, 922.951 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62708 | 0.62708 | 0.62708 | 0.0 | 57.88 Neigh | 0.090353 | 0.090353 | 0.090353 | 0.0 | 8.34 Comm | 0.029943 | 0.029943 | 0.029943 | 0.0 | 2.76 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.31676 | 0.31676 | 0.31676 | 0.0 | 29.24 Other | | 0.01926 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1013 ave 1013 max 1013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4382 Ave neighs/atom = 1.0955 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930430484611, Press = 132.827589808887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.832 | 6.832 | 6.832 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 130.28332 130.28332 -0.21079266 -0.21079266 252.44972 252.44972 12365225 12365225 11.406381 11.406381 28000 133.40393 133.40393 -0.2549921 -0.2549921 258.57224 258.57224 14481230 14481230 9.8848262 9.8848262 Loop time of 1.04472 on 1 procs for 1000 steps with 4000 atoms Performance: 82.702 ns/day, 0.290 hours/ns, 957.198 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6331 | 0.6331 | 0.6331 | 0.0 | 60.60 Neigh | 0.082153 | 0.082153 | 0.082153 | 0.0 | 7.86 Comm | 0.016231 | 0.016231 | 0.016231 | 0.0 | 1.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29369 | 0.29369 | 0.29369 | 0.0 | 28.11 Other | | 0.01949 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 953 ave 953 max 953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3702 ave 3702 max 3702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3702 Ave neighs/atom = 0.9255 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913742339641, Press = 127.531109181915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.938 | 6.938 | 6.938 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 133.40393 133.40393 -0.2549921 -0.2549921 258.57224 258.57224 14481230 14481230 9.8848262 9.8848262 29000 129.79883 129.79883 -0.15023888 -0.15023888 251.39528 251.39528 16963271 16963271 8.2485336 8.2485336 Loop time of 0.922144 on 1 procs for 1000 steps with 4000 atoms Performance: 93.695 ns/day, 0.256 hours/ns, 1084.429 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54877 | 0.54877 | 0.54877 | 0.0 | 59.51 Neigh | 0.070261 | 0.070261 | 0.070261 | 0.0 | 7.62 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 1.67 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.2683 | 0.2683 | 0.2683 | 0.0 | 29.10 Other | | 0.01936 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3302 Ave neighs/atom = 0.8255 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.957068506347, Press = 122.61225592698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.055 | 7.055 | 7.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 129.79883 129.79883 -0.15023888 -0.15023888 251.39528 251.39528 16963271 16963271 8.2485336 8.2485336 30000 129.04846 129.04846 -0.17838949 -0.17838949 249.99811 249.99811 19837102 19837102 6.9710961 6.9710961 Loop time of 1.01994 on 1 procs for 1000 steps with 4000 atoms Performance: 84.711 ns/day, 0.283 hours/ns, 980.452 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59163 | 0.59163 | 0.59163 | 0.0 | 58.01 Neigh | 0.090883 | 0.090883 | 0.090883 | 0.0 | 8.91 Comm | 0.016905 | 0.016905 | 0.016905 | 0.0 | 1.66 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30102 | 0.30102 | 0.30102 | 0.0 | 29.51 Other | | 0.01945 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 879 ave 879 max 879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2706 Ave neighs/atom = 0.6765 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.883246899378, Press = 118.029675587622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.185 | 7.185 | 7.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.04846 129.04846 -0.17838949 -0.17838949 249.99811 249.99811 19837102 19837102 6.9710961 6.9710961 31000 131.30083 131.30083 -0.18898081 -0.18898081 254.37596 254.37596 23208852 23208852 6.0521909 6.0521909 Loop time of 1.09114 on 1 procs for 1000 steps with 4000 atoms Performance: 79.183 ns/day, 0.303 hours/ns, 916.471 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6122 | 0.6122 | 0.6122 | 0.0 | 56.11 Neigh | 0.08748 | 0.08748 | 0.08748 | 0.0 | 8.02 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 1.45 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.34604 | 0.34604 | 0.34604 | 0.0 | 31.71 Other | | 0.02952 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2346 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2346 Ave neighs/atom = 0.5865 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.870491816396, Press = 113.757276640378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.328 | 7.328 | 7.328 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.30083 131.30083 -0.18898081 -0.18898081 254.37596 254.37596 23208852 23208852 6.0521909 6.0521909 32000 131.26699 131.26699 -0.19900474 -0.19900474 254.32988 254.32988 27140878 27140878 5.1733039 5.1733039 Loop time of 0.913307 on 1 procs for 1000 steps with 4000 atoms Performance: 94.601 ns/day, 0.254 hours/ns, 1094.922 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4941 | 0.4941 | 0.4941 | 0.0 | 54.10 Neigh | 0.093248 | 0.093248 | 0.093248 | 0.0 | 10.21 Comm | 0.01461 | 0.01461 | 0.01461 | 0.0 | 1.60 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29249 | 0.29249 | 0.29249 | 0.0 | 32.02 Other | | 0.01882 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 798 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2070 ave 2070 max 2070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2070 Ave neighs/atom = 0.5175 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.846676957293, Press = 109.764747344909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.485 | 7.485 | 7.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 131.26699 131.26699 -0.19900474 -0.19900474 254.32988 254.32988 27140878 27140878 5.1733039 5.1733039 33000 131.42803 131.42803 -0.11599364 -0.11599364 254.48084 254.48084 31741272 31741272 4.4311887 4.4311887 Loop time of 1.092 on 1 procs for 1000 steps with 4000 atoms Performance: 79.121 ns/day, 0.303 hours/ns, 915.754 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62593 | 0.62593 | 0.62593 | 0.0 | 57.32 Neigh | 0.097922 | 0.097922 | 0.097922 | 0.0 | 8.97 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 1.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33574 | 0.33574 | 0.33574 | 0.0 | 30.75 Other | | 0.01817 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 738 ave 738 max 738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1738 ave 1738 max 1738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1738 Ave neighs/atom = 0.4345 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.839435727536, Press = 106.02832652427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.715 | 7.715 | 7.715 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 131.42803 131.42803 -0.11599364 -0.11599364 254.48084 254.48084 31741272 31741272 4.4311887 4.4311887 34000 131.82672 131.82672 -0.1129066 -0.1129066 255.24616 255.24616 37123155 37123155 3.7944597 3.7944597 Loop time of 1.10037 on 1 procs for 1000 steps with 4000 atoms Performance: 78.519 ns/day, 0.306 hours/ns, 908.783 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65279 | 0.65279 | 0.65279 | 0.0 | 59.32 Neigh | 0.098228 | 0.098228 | 0.098228 | 0.0 | 8.93 Comm | 0.013854 | 0.013854 | 0.013854 | 0.0 | 1.26 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.30587 | 0.30587 | 0.30587 | 0.0 | 27.80 Other | | 0.02958 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 677 ave 677 max 677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1434 ave 1434 max 1434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1434 Ave neighs/atom = 0.3585 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.87296917149, Press = 102.525348931907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.906 | 7.906 | 7.906 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 131.82672 131.82672 -0.1129066 -0.1129066 255.24616 255.24616 37123155 37123155 3.7944597 3.7944597 35000 133.39946 133.39946 -0.097409631 -0.097409631 258.25875 258.25875 43388344 43388344 3.2882693 3.2882693 Loop time of 1.55411 on 1 procs for 1000 steps with 4000 atoms Performance: 55.595 ns/day, 0.432 hours/ns, 643.456 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73147 | 0.73147 | 0.73147 | 0.0 | 47.07 Neigh | 0.19881 | 0.19881 | 0.19881 | 0.0 | 12.79 Comm | 0.046036 | 0.046036 | 0.046036 | 0.0 | 2.96 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.55956 | 0.55956 | 0.55956 | 0.0 | 36.00 Other | | 0.01819 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1254 Ave neighs/atom = 0.3135 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.874131669973, Press = 99.2350205801796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.185 | 8.185 | 8.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 133.39946 133.39946 -0.097409631 -0.097409631 258.25875 258.25875 43388344 43388344 3.2882693 3.2882693 36000 128.38769 128.38769 -0.11663949 -0.11663949 248.60033 248.60033 50722273 50722273 2.7036903 2.7036903 Loop time of 1.58436 on 1 procs for 1000 steps with 4000 atoms Performance: 54.533 ns/day, 0.440 hours/ns, 631.168 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81226 | 0.81226 | 0.81226 | 0.0 | 51.27 Neigh | 0.20404 | 0.20404 | 0.20404 | 0.0 | 12.88 Comm | 0.0135 | 0.0135 | 0.0135 | 0.0 | 0.85 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.52205 | 0.52205 | 0.52205 | 0.0 | 32.95 Other | | 0.03247 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 627 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072 Ave neighs/atom = 0.268 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.894057676315, Press = 96.1403291894399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.492 | 8.492 | 8.492 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 128.38769 128.38769 -0.11663949 -0.11663949 248.60033 248.60033 50722273 50722273 2.7036903 2.7036903 37000 129.6811 129.6811 -0.070563742 -0.070563742 251.01339 251.01339 59243703 59243703 2.3401944 2.3401944 Loop time of 1.28185 on 1 procs for 1000 steps with 4000 atoms Performance: 67.402 ns/day, 0.356 hours/ns, 780.120 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66664 | 0.66664 | 0.66664 | 0.0 | 52.01 Neigh | 0.18414 | 0.18414 | 0.18414 | 0.0 | 14.37 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 0.99 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.37588 | 0.37588 | 0.37588 | 0.0 | 29.32 Other | | 0.04248 | | | 3.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 593 ave 593 max 593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924 Ave neighs/atom = 0.231 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.885346212555, Press = 93.2247360505692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.831 | 8.831 | 8.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 129.6811 129.6811 -0.070563742 -0.070563742 251.01339 251.01339 59243703 59243703 2.3401944 2.3401944 38000 131.37166 131.37166 -0.0084445524 -0.0084445524 254.16373 254.16373 69185858 69185858 2.0342105 2.0342105 Loop time of 0.94551 on 1 procs for 1000 steps with 4000 atoms Performance: 91.379 ns/day, 0.263 hours/ns, 1057.630 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43692 | 0.43692 | 0.43692 | 0.0 | 46.21 Neigh | 0.13252 | 0.13252 | 0.13252 | 0.0 | 14.02 Comm | 0.012217 | 0.012217 | 0.012217 | 0.0 | 1.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30894 | 0.30894 | 0.30894 | 0.0 | 32.67 Other | | 0.05486 | | | 5.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 547 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794 Ave neighs/atom = 0.1985 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.880433730648, Press = 90.474210465221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.202 | 9.202 | 9.202 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 131.37166 131.37166 -0.0084445524 -0.0084445524 254.16373 254.16373 69185858 69185858 2.0342105 2.0342105 39000 131.45367 131.45367 -0.083774466 -0.083774466 254.4681 254.4681 80799331 80799331 1.7391855 1.7391855 Loop time of 0.78618 on 1 procs for 1000 steps with 4000 atoms Performance: 109.898 ns/day, 0.218 hours/ns, 1271.973 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35959 | 0.35959 | 0.35959 | 0.0 | 45.74 Neigh | 0.12779 | 0.12779 | 0.12779 | 0.0 | 16.25 Comm | 0.011889 | 0.011889 | 0.011889 | 0.0 | 1.51 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26877 | 0.26877 | 0.26877 | 0.0 | 34.19 Other | | 0.01811 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668 ave 668 max 668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668 Ave neighs/atom = 0.167 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 80799330.9476699 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation. Total wall time: 0:02:43