# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650763273239*${_u_distance} variable latticeconst_converted equal 4.044650763273239*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465076327324 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66167.2499448559 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*1*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2499448559*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2499448559 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66167.25 66167.25 2279.2647 2279.2647 1000 -13142.635 -13142.635 -13293.562 -13293.562 291.97878 291.97878 67223.957 67223.957 795.29344 795.29344 Loop time of 72.2851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.079 hours/ns, 13.834 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.047 | 72.047 | 72.047 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039159 | 0.039159 | 0.039159 | 0.0 | 0.05 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.18003 | 0.18003 | 0.18003 | 0.0 | 0.25 Other | | 0.01895 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13142.635 -13142.635 -13293.562 -13293.562 291.97878 291.97878 67223.957 67223.957 795.29344 795.29344 2000 -13158.022 -13158.022 -13294.667 -13294.667 264.34952 264.34952 67217.314 67217.314 548.24427 548.24427 Loop time of 70.8458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.679 hours/ns, 14.115 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.591 | 70.591 | 70.591 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058736 | 0.058736 | 0.058736 | 0.0 | 0.08 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.17705 | 0.17705 | 0.17705 | 0.0 | 0.25 Other | | 0.01864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284198.0 ave 284198 max 284198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284198 Ave neighs/atom = 71.049500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13158.022 -13158.022 -13294.667 -13294.667 264.34952 264.34952 67217.314 67217.314 548.24427 548.24427 3000 -13148.555 -13148.555 -13286.704 -13286.704 267.2576 267.2576 67264.926 67264.926 488.09485 488.09485 Loop time of 73.9348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.537 hours/ns, 13.525 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.719 | 73.719 | 73.719 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038796 | 0.038796 | 0.038796 | 0.0 | 0.05 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 0.21 Other | | 0.01888 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284358.0 ave 284358 max 284358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284358 Ave neighs/atom = 71.089500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13148.555 -13148.555 -13286.704 -13286.704 267.2576 267.2576 67264.926 67264.926 488.09485 488.09485 4000 -13155.153 -13155.153 -13294.877 -13294.877 270.30611 270.30611 67251.439 67251.439 129.44704 129.44704 Loop time of 72.6551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.182 hours/ns, 13.764 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.419 | 72.419 | 72.419 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038933 | 0.038933 | 0.038933 | 0.0 | 0.05 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.17766 | 0.17766 | 0.17766 | 0.0 | 0.24 Other | | 0.01945 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283000.0 ave 283000 max 283000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283000 Ave neighs/atom = 70.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13155.153 -13155.153 -13294.877 -13294.877 270.30611 270.30611 67251.439 67251.439 129.44704 129.44704 5000 -13152.484 -13152.484 -13293.204 -13293.204 272.23304 272.23304 67249.092 67249.092 312.25743 312.25743 Loop time of 71.2423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.790 hours/ns, 14.037 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.026 | 71.026 | 71.026 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038624 | 0.038624 | 0.038624 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.22 Other | | 0.01868 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284036.0 ave 284036 max 284036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284036 Ave neighs/atom = 71.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.979038742253, Press = 251.21494174053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13152.484 -13152.484 -13293.204 -13293.204 272.23304 272.23304 67249.092 67249.092 312.25743 312.25743 6000 -13150.848 -13150.848 -13290.929 -13290.929 270.99692 270.99692 67244.098 67244.098 526.25994 526.25994 Loop time of 72.7099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.197 hours/ns, 13.753 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.461 | 72.461 | 72.461 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039103 | 0.039103 | 0.039103 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.1888 | 0.1888 | 0.1888 | 0.0 | 0.26 Other | | 0.02106 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283864.0 ave 283864 max 283864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283864 Ave neighs/atom = 70.966000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.68177107799, Press = 41.1029824233954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13150.848 -13150.848 -13290.929 -13290.929 270.99692 270.99692 67244.098 67244.098 526.25994 526.25994 7000 -13154.266 -13154.266 -13293.225 -13293.225 268.82541 268.82541 67252.681 67252.681 169.47177 169.47177 Loop time of 113.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.475 hours/ns, 8.825 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.93 | 112.93 | 112.93 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059033 | 0.059033 | 0.059033 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.30536 | 0.30536 | 0.30536 | 0.0 | 0.27 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283854.0 ave 283854 max 283854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283854 Ave neighs/atom = 70.963500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.171027959683, Press = 28.7074532696115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13154.266 -13154.266 -13293.225 -13293.225 268.82541 268.82541 67252.681 67252.681 169.47177 169.47177 8000 -13151.419 -13151.419 -13294.205 -13294.205 276.22776 276.22776 67297.324 67297.324 -306.63877 -306.63877 Loop time of 138.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.464 hours/ns, 7.222 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.1 | 138.1 | 138.1 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078774 | 0.078774 | 0.078774 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.25857 | 0.25857 | 0.25857 | 0.0 | 0.19 Other | | 0.02881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283554.0 ave 283554 max 283554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283554 Ave neighs/atom = 70.888500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.959350251592, Press = 13.6467416233791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13151.419 -13151.419 -13294.205 -13294.205 276.22776 276.22776 67297.324 67297.324 -306.63877 -306.63877 9000 -13151.999 -13151.999 -13294.851 -13294.851 276.35697 276.35697 67292.031 67292.031 -260.2849 -260.2849 Loop time of 140.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.013 hours/ns, 7.120 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.04 | 140.04 | 140.04 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079032 | 0.079032 | 0.079032 | 0.0 | 0.06 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.29337 | 0.29337 | 0.29337 | 0.0 | 0.21 Other | | 0.03874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283814.0 ave 283814 max 283814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283814 Ave neighs/atom = 70.953500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.857123445913, Press = 7.58949512418094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13151.999 -13151.999 -13294.851 -13294.851 276.35697 276.35697 67292.031 67292.031 -260.2849 -260.2849 10000 -13156.958 -13156.958 -13295.09 -13295.09 267.22667 267.22667 67262.272 67262.272 -21.70627 -21.70627 Loop time of 138.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.446 hours/ns, 7.225 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.96 | 137.96 | 137.96 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079053 | 0.079053 | 0.079053 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.35066 | 0.35066 | 0.35066 | 0.0 | 0.25 Other | | 0.01892 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283788.0 ave 283788 max 283788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283788 Ave neighs/atom = 70.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874009522635, Press = 2.23787795173014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13156.958 -13156.958 -13295.09 -13295.09 267.22667 267.22667 67262.272 67262.272 -21.70627 -21.70627 11000 -13156.054 -13156.054 -13296.002 -13296.002 270.73908 270.73908 67271.302 67271.302 -219.37299 -219.37299 Loop time of 140.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.105 hours/ns, 7.103 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.19 | 140.19 | 140.19 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.11 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.4148 | 0.4148 | 0.4148 | 0.0 | 0.29 Other | | 0.01908 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283888.0 ave 283888 max 283888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283888 Ave neighs/atom = 70.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.776550057495, Press = 1.4521546151403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13156.054 -13156.054 -13296.002 -13296.002 270.73908 270.73908 67271.302 67271.302 -219.37299 -219.37299 12000 -13151.121 -13151.121 -13292.622 -13292.622 273.7426 273.7426 67323.261 67323.261 -463.7422 -463.7422 Loop time of 132.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.874 hours/ns, 7.533 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.42 | 132.42 | 132.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039094 | 0.039094 | 0.039094 | 0.0 | 0.03 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.22482 | 0.22482 | 0.22482 | 0.0 | 0.17 Other | | 0.05895 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283870.0 ave 283870 max 283870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283870 Ave neighs/atom = 70.967500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.814248444029, Press = -0.135843552698513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13151.121 -13151.121 -13292.622 -13292.622 273.7426 273.7426 67323.261 67323.261 -463.7422 -463.7422 13000 -13157.322 -13157.322 -13296.816 -13296.816 269.86076 269.86076 67296.851 67296.851 -537.67696 -537.67696 Loop time of 133.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.138 hours/ns, 7.480 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.35 | 133.35 | 133.35 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059673 | 0.059673 | 0.059673 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.25005 | 0.25005 | 0.25005 | 0.0 | 0.19 Other | | 0.03905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283396.0 ave 283396 max 283396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283396 Ave neighs/atom = 70.849000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.671444750638, Press = -1.03962241544928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13157.322 -13157.322 -13296.816 -13296.816 269.86076 269.86076 67296.851 67296.851 -537.67696 -537.67696 14000 -13153.13 -13153.13 -13293.482 -13293.482 271.52117 271.52117 67300.352 67300.352 -353.05207 -353.05207 Loop time of 134.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.323 hours/ns, 7.442 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.9 | 133.9 | 133.9 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.33394 | 0.33394 | 0.33394 | 0.0 | 0.25 Other | | 0.01874 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283848.0 ave 283848 max 283848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283848 Ave neighs/atom = 70.962000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.686499834548, Press = -2.73421066513737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13153.13 -13153.13 -13293.482 -13293.482 271.52117 271.52117 67300.352 67300.352 -353.05207 -353.05207 15000 -13150.424 -13150.424 -13291.365 -13291.365 272.66134 272.66134 67280.647 67280.647 27.850028 27.850028 Loop time of 132.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.768 hours/ns, 7.555 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.93 | 131.93 | 131.93 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07503 | 0.07503 | 0.07503 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.32177 | 0.32177 | 0.32177 | 0.0 | 0.24 Other | | 0.0387 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283462.0 ave 283462 max 283462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283462 Ave neighs/atom = 70.865500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.674761393473, Press = -1.96943660680282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13150.424 -13150.424 -13291.365 -13291.365 272.66134 272.66134 67280.647 67280.647 27.850028 27.850028 16000 -13152.074 -13152.074 -13292.312 -13292.312 271.29925 271.29925 67270.294 67270.294 86.049728 86.049728 Loop time of 134.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.321 hours/ns, 7.443 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.92 | 133.92 | 133.92 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092713 | 0.092713 | 0.092713 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.28454 | 0.28454 | 0.28454 | 0.0 | 0.21 Other | | 0.0591 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283442.0 ave 283442 max 283442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283442 Ave neighs/atom = 70.860500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.783254911165, Press = -0.234105054959856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13152.074 -13152.074 -13292.312 -13292.312 271.29925 271.29925 67270.294 67270.294 86.049728 86.049728 17000 -13160.943 -13160.943 -13298.515 -13298.515 266.14285 266.14285 67221.775 67221.775 191.90598 191.90598 Loop time of 132.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.815 hours/ns, 7.545 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132 | 132 | 132 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.44528 | 0.44528 | 0.44528 | 0.0 | 0.34 Other | | 0.04912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283560.0 ave 283560 max 283560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283560 Ave neighs/atom = 70.890000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.729314748708, Press = -0.245145495887667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13160.943 -13160.943 -13298.515 -13298.515 266.14285 266.14285 67221.775 67221.775 191.90598 191.90598 18000 -13151.3 -13151.3 -13293.498 -13293.498 275.09247 275.09247 67240.196 67240.196 438.67142 438.67142 Loop time of 126.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.138 hours/ns, 7.905 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.03 | 126.03 | 126.03 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078645 | 0.078645 | 0.078645 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.32319 | 0.32319 | 0.32319 | 0.0 | 0.26 Other | | 0.05891 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284536.0 ave 284536 max 284536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284536 Ave neighs/atom = 71.134000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.629552319556, Press = -0.651854869120709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13151.3 -13151.3 -13293.498 -13293.498 275.09247 275.09247 67240.196 67240.196 438.67142 438.67142 19000 -13153.643 -13153.643 -13293.137 -13293.137 269.86008 269.86008 67193.37 67193.37 981.44706 981.44706 Loop time of 127.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.381 hours/ns, 7.851 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.02 | 127.02 | 127.02 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038953 | 0.038953 | 0.038953 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.29431 | 0.29431 | 0.29431 | 0.0 | 0.23 Other | | 0.0188 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284136.0 ave 284136 max 284136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284136 Ave neighs/atom = 71.034000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.670864215516, Press = -0.363506303329953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13153.643 -13153.643 -13293.137 -13293.137 269.86008 269.86008 67193.37 67193.37 981.44706 981.44706 20000 -13148.646 -13148.646 -13288.45 -13288.45 270.46157 270.46157 67181.666 67181.666 1410.4225 1410.4225 Loop time of 122.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.070 hours/ns, 8.153 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.12 | 122.12 | 122.12 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079488 | 0.079488 | 0.079488 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.43325 | 0.43325 | 0.43325 | 0.0 | 0.35 Other | | 0.01904 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284344.0 ave 284344 max 284344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284344 Ave neighs/atom = 71.086000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.695070364572, Press = 0.439334282413582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13148.646 -13148.646 -13288.45 -13288.45 270.46157 270.46157 67181.666 67181.666 1410.4225 1410.4225 21000 -13153.806 -13153.806 -13294.436 -13294.436 272.05802 272.05802 67153.165 67153.165 1302.6113 1302.6113 Loop time of 103.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.760 hours/ns, 9.658 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.17 | 103.17 | 103.17 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.11 Output | 7.58e-05 | 7.58e-05 | 7.58e-05 | 0.0 | 0.00 Modify | 0.22279 | 0.22279 | 0.22279 | 0.0 | 0.22 Other | | 0.03867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284180.0 ave 284180 max 284180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284180 Ave neighs/atom = 71.045000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.777190704763, Press = 1.22165983218858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13153.806 -13153.806 -13294.436 -13294.436 272.05802 272.05802 67153.165 67153.165 1302.6113 1302.6113 22000 -13154.61 -13154.61 -13294.964 -13294.964 271.52537 271.52537 67206.612 67206.612 654.22644 654.22644 Loop time of 110.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.623 hours/ns, 9.071 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.85 | 109.85 | 109.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081539 | 0.081539 | 0.081539 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.26407 | 0.26407 | 0.26407 | 0.0 | 0.24 Other | | 0.04881 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284722.0 ave 284722 max 284722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284722 Ave neighs/atom = 71.180500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.803169297182, Press = 0.866063761168687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13154.61 -13154.61 -13294.964 -13294.964 271.52537 271.52537 67206.612 67206.612 654.22644 654.22644 23000 -13155.486 -13155.486 -13294.905 -13294.905 269.71533 269.71533 67237.844 67237.844 274.41721 274.41721 Loop time of 103.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.838 ns/day, 28.640 hours/ns, 9.699 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.8 | 102.8 | 102.8 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058852 | 0.058852 | 0.058852 | 0.0 | 0.06 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.22637 | 0.22637 | 0.22637 | 0.0 | 0.22 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284506.0 ave 284506 max 284506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284506 Ave neighs/atom = 71.126500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.722859593599, Press = 1.38193980180267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13155.486 -13155.486 -13294.905 -13294.905 269.71533 269.71533 67237.844 67237.844 274.41721 274.41721 24000 -13153.645 -13153.645 -13294.676 -13294.676 272.8347 272.8347 67262.305 67262.305 31.138124 31.138124 Loop time of 95.8955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.638 hours/ns, 10.428 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.614 | 95.614 | 95.614 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038977 | 0.038977 | 0.038977 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.22355 | 0.22355 | 0.22355 | 0.0 | 0.23 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284120.0 ave 284120 max 284120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284120 Ave neighs/atom = 71.030000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.695567120868, Press = 1.07259083327131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13153.645 -13153.645 -13294.676 -13294.676 272.8347 272.8347 67262.305 67262.305 31.138124 31.138124 25000 -13149.612 -13149.612 -13292.111 -13292.111 275.67542 275.67542 67297.396 67297.396 -225.72486 -225.72486 Loop time of 99.5807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.661 hours/ns, 10.042 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.289 | 99.289 | 99.289 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059945 | 0.059945 | 0.059945 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.21261 | 0.21261 | 0.21261 | 0.0 | 0.21 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283752.0 ave 283752 max 283752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283752 Ave neighs/atom = 70.938000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.704229554892, Press = 0.465125377463067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13149.612 -13149.612 -13292.111 -13292.111 275.67542 275.67542 67297.396 67297.396 -225.72486 -225.72486 26000 -13154.361 -13154.361 -13294.266 -13294.266 270.65565 270.65565 67269.191 67269.191 -60.687413 -60.687413 Loop time of 96.7133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.865 hours/ns, 10.340 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.409 | 96.409 | 96.409 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079394 | 0.079394 | 0.079394 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.20413 | 0.20413 | 0.20413 | 0.0 | 0.21 Other | | 0.02056 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283356.0 ave 283356 max 283356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283356 Ave neighs/atom = 70.839000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.648152789141, Press = -0.244126700466003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13154.361 -13154.361 -13294.266 -13294.266 270.65565 270.65565 67269.191 67269.191 -60.687413 -60.687413 27000 -13149.593 -13149.593 -13292.568 -13292.568 276.59503 276.59503 67260.54 67260.54 240.41892 240.41892 Loop time of 98.5695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.380 hours/ns, 10.145 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.207 | 98.207 | 98.207 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079045 | 0.079045 | 0.079045 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.26428 | 0.26428 | 0.26428 | 0.0 | 0.27 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283908.0 ave 283908 max 283908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283908 Ave neighs/atom = 70.977000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.688267663185, Press = -0.996647520709742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13149.593 -13149.593 -13292.568 -13292.568 276.59503 276.59503 67260.54 67260.54 240.41892 240.41892 28000 -13153.494 -13153.494 -13294.092 -13294.092 271.99517 271.99517 67177.259 67177.259 988.33717 988.33717 Loop time of 98.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.419 hours/ns, 10.131 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.44 | 98.44 | 98.44 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040239 | 0.040239 | 0.040239 | 0.0 | 0.04 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.21051 | 0.21051 | 0.21051 | 0.0 | 0.21 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283736.0 ave 283736 max 283736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283736 Ave neighs/atom = 70.934000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.705964414248, Press = -0.83146401388229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13153.494 -13153.494 -13294.092 -13294.092 271.99517 271.99517 67177.259 67177.259 988.33717 988.33717 29000 -13148.496 -13148.496 -13291.842 -13291.842 277.31284 277.31284 67225.711 67225.711 669.17019 669.17019 Loop time of 101.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.114 hours/ns, 9.880 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.91 | 100.91 | 100.91 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038124 | 0.038124 | 0.038124 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20185 | 0.20185 | 0.20185 | 0.0 | 0.20 Other | | 0.05869 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284372.0 ave 284372 max 284372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284372 Ave neighs/atom = 71.093000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749801172451, Press = 0.193944631114325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13148.496 -13148.496 -13291.842 -13291.842 277.31284 277.31284 67225.711 67225.711 669.17019 669.17019 30000 -13155.58 -13155.58 -13297.646 -13297.646 274.83685 274.83685 67225.109 67225.109 255.32121 255.32121 Loop time of 98.5691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.380 hours/ns, 10.145 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.214 | 98.214 | 98.214 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059147 | 0.059147 | 0.059147 | 0.0 | 0.06 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.27735 | 0.27735 | 0.27735 | 0.0 | 0.28 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283888.0 ave 283888 max 283888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283888 Ave neighs/atom = 70.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.814260102057, Press = 0.603527400591163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13155.58 -13155.58 -13297.646 -13297.646 274.83685 274.83685 67225.109 67225.109 255.32121 255.32121 31000 -13150.682 -13150.682 -13291.625 -13291.625 272.66565 272.66565 67244.535 67244.535 402.18637 402.18637 Loop time of 100.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.796 hours/ns, 9.993 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.787 | 99.787 | 99.787 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038523 | 0.038523 | 0.038523 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.22293 | 0.22293 | 0.22293 | 0.0 | 0.22 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284406.0 ave 284406 max 284406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284406 Ave neighs/atom = 71.101500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.78919119542, Press = 0.882230420354418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13150.682 -13150.682 -13291.625 -13291.625 272.66565 272.66565 67244.535 67244.535 402.18637 402.18637 32000 -13147.945 -13147.945 -13290.618 -13290.618 276.01178 276.01178 67279.975 67279.975 130.48702 130.48702 Loop time of 100.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.863 hours/ns, 9.969 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.986 | 99.986 | 99.986 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078584 | 0.078584 | 0.078584 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.22263 | 0.22263 | 0.22263 | 0.0 | 0.22 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283934.0 ave 283934 max 283934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283934 Ave neighs/atom = 70.983500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.771199609674, Press = 1.04355140821833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13147.945 -13147.945 -13290.618 -13290.618 276.01178 276.01178 67279.975 67279.975 130.48702 130.48702 33000 -13153.318 -13153.318 -13293.655 -13293.655 271.49087 271.49087 67264.283 67264.283 101.16572 101.16572 Loop time of 90.4368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.121 hours/ns, 11.057 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.153 | 90.153 | 90.153 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038673 | 0.038673 | 0.038673 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.22679 | 0.22679 | 0.22679 | 0.0 | 0.25 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283414.0 ave 283414 max 283414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283414 Ave neighs/atom = 70.853500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.85103067203, Press = 1.46694045423626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13153.318 -13153.318 -13293.655 -13293.655 271.49087 271.49087 67264.283 67264.283 101.16572 101.16572 34000 -13149.636 -13149.636 -13293.314 -13293.314 277.95496 277.95496 67295.708 67295.708 -227.51496 -227.51496 Loop time of 92.1747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.604 hours/ns, 10.849 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.925 | 91.925 | 91.925 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040504 | 0.040504 | 0.040504 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 0.19 Other | | 0.03894 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283754.0 ave 283754 max 283754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283754 Ave neighs/atom = 70.938500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.884841400453, Press = 1.52116123123271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13149.636 -13149.636 -13293.314 -13293.314 277.95496 277.95496 67295.708 67295.708 -227.51496 -227.51496 35000 -13153.503 -13153.503 -13291.95 -13291.95 267.83451 267.83451 67305.593 67305.593 -276.20092 -276.20092 Loop time of 87.0546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.182 hours/ns, 11.487 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.788 | 86.788 | 86.788 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038972 | 0.038972 | 0.038972 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20353 | 0.20353 | 0.20353 | 0.0 | 0.23 Other | | 0.02399 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283430.0 ave 283430 max 283430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283430 Ave neighs/atom = 70.857500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91373121654, Press = 1.08286901445893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13153.503 -13153.503 -13291.95 -13291.95 267.83451 267.83451 67305.593 67305.593 -276.20092 -276.20092 36000 -13148.526 -13148.526 -13291.119 -13291.119 275.85712 275.85712 67361.286 67361.286 -790.65041 -790.65041 Loop time of 84.6125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.503 hours/ns, 11.819 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.307 | 84.307 | 84.307 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058423 | 0.058423 | 0.058423 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22807 | 0.22807 | 0.22807 | 0.0 | 0.27 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283330.0 ave 283330 max 283330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283330 Ave neighs/atom = 70.832500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.937442047495, Press = 0.622209030602703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13148.526 -13148.526 -13291.119 -13291.119 275.85712 275.85712 67361.286 67361.286 -790.65041 -790.65041 37000 -13152.898 -13152.898 -13292.282 -13292.282 269.64712 269.64712 67334.855 67334.855 -648.3068 -648.3068 Loop time of 87.5983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.333 hours/ns, 11.416 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.297 | 87.297 | 87.297 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038756 | 0.038756 | 0.038756 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24391 | 0.24391 | 0.24391 | 0.0 | 0.28 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282916.0 ave 282916 max 282916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282916 Ave neighs/atom = 70.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.95480913937, Press = 0.318851439268234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13152.898 -13152.898 -13292.282 -13292.282 269.64712 269.64712 67334.855 67334.855 -648.3068 -648.3068 38000 -13153.654 -13153.654 -13292.764 -13292.764 269.11681 269.11681 67335.96 67335.96 -691.67138 -691.67138 Loop time of 82.6122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.948 hours/ns, 12.105 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.369 | 82.369 | 82.369 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040253 | 0.040253 | 0.040253 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.18353 | 0.18353 | 0.18353 | 0.0 | 0.22 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282864.0 ave 282864 max 282864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282864 Ave neighs/atom = 70.716000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.992207294881, Press = 0.321489488954355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13153.654 -13153.654 -13292.764 -13292.764 269.11681 269.11681 67335.96 67335.96 -691.67138 -691.67138 39000 -13156.854 -13156.854 -13296.742 -13296.742 270.62299 270.62299 67320.273 67320.273 -789.79082 -789.79082 Loop time of 79.4999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.083 hours/ns, 12.579 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.267 | 79.267 | 79.267 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038222 | 0.038222 | 0.038222 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16204 | 0.16204 | 0.16204 | 0.0 | 0.20 Other | | 0.03233 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283106.0 ave 283106 max 283106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283106 Ave neighs/atom = 70.776500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.999153939461, Press = -0.367820928417045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13156.854 -13156.854 -13296.742 -13296.742 270.62299 270.62299 67320.273 67320.273 -789.79082 -789.79082 40000 -13152.035 -13152.035 -13291.477 -13291.477 269.76182 269.76182 67343.114 67343.114 -709.88715 -709.88715 Loop time of 76.853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.348 hours/ns, 13.012 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.613 | 76.613 | 76.613 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038207 | 0.038207 | 0.038207 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18272 | 0.18272 | 0.18272 | 0.0 | 0.24 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283564.0 ave 283564 max 283564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283564 Ave neighs/atom = 70.891000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939006952205, Press = -0.661778326207776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13152.035 -13152.035 -13291.477 -13291.477 269.76182 269.76182 67343.114 67343.114 -709.88715 -709.88715 41000 -13153.465 -13153.465 -13294.172 -13294.172 272.20719 272.20719 67288.028 67288.028 -233.68759 -233.68759 Loop time of 78.6176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.838 hours/ns, 12.720 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.393 | 78.393 | 78.393 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16659 | 0.16659 | 0.16659 | 0.0 | 0.21 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282858.0 ave 282858 max 282858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282858 Ave neighs/atom = 70.714500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939040858482, Press = -0.949723661143108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13153.465 -13153.465 -13294.172 -13294.172 272.20719 272.20719 67288.028 67288.028 -233.68759 -233.68759 42000 -13151.731 -13151.731 -13294.707 -13294.707 276.59797 276.59797 67271.062 67271.062 -23.876255 -23.876255 Loop time of 79.5175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.088 hours/ns, 12.576 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.277 | 79.277 | 79.277 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058587 | 0.058587 | 0.058587 | 0.0 | 0.07 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.21 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283414.0 ave 283414 max 283414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283414 Ave neighs/atom = 70.853500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936472972713, Press = -0.105394080228858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13151.731 -13151.731 -13294.707 -13294.707 276.59797 276.59797 67271.062 67271.062 -23.876255 -23.876255 43000 -13151.335 -13151.335 -13291.502 -13291.502 271.16241 271.16241 67255.423 67255.423 378.42477 378.42477 Loop time of 73.4517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.403 hours/ns, 13.614 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.231 | 73.231 | 73.231 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038509 | 0.038509 | 0.038509 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16379 | 0.16379 | 0.16379 | 0.0 | 0.22 Other | | 0.01878 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283962.0 ave 283962 max 283962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283962 Ave neighs/atom = 70.990500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 67273.909176712 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0