# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.126234233379364*${_u_distance} variable latticeconst_converted equal 6.126234233379364*1 lattice fcc ${latticeconst_converted} lattice fcc 6.12623423337936 Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.2623 61.2623 61.2623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000854015 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 kim_interactions Sr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_004 pair_coeff * * Sr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 229922.140227974 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 229922.140227974/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 229922.140227974/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 229922.140227974/(1*1*${_u_distance}) variable V0_metal equal 229922.140227974/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 229922.140227974*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 229922.140227974 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.2649 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6250.8786 -6250.8786 -6402.4111 -6402.4111 293.15 293.15 229922.14 229922.14 703.95166 703.95166 1000 -6081.654 -6081.654 -6237.2837 -6237.2837 301.07629 301.07629 236144.47 236144.47 -265.75929 -265.75929 Loop time of 31.9182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.866 hours/ns, 31.330 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 | 31.22 | 31.22 | 31.22 | 0.0 | 97.81 Neigh | 0.28834 | 0.28834 | 0.28834 | 0.0 | 0.90 Comm | 0.0744 | 0.0744 | 0.0744 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.29593 | 0.29593 | 0.29593 | 0.0 | 0.93 Other | | 0.03959 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813474 ave 813474 max 813474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813474 Ave neighs/atom = 203.369 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6081.654 -6081.654 -6237.2837 -6237.2837 301.07629 301.07629 236144.47 236144.47 -265.75929 -265.75929 2000 -6089.1657 -6089.1657 -6245.12 -6245.12 301.70429 301.70429 235286.39 235286.39 50.714994 50.714994 Loop time of 32.9431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.151 hours/ns, 30.355 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.323 | 32.323 | 32.323 | 0.0 | 98.12 Neigh | 0.2297 | 0.2297 | 0.2297 | 0.0 | 0.70 Comm | 0.086255 | 0.086255 | 0.086255 | 0.0 | 0.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.26513 | 0.26513 | 0.26513 | 0.0 | 0.80 Other | | 0.03926 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813254 ave 813254 max 813254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813254 Ave neighs/atom = 203.314 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6089.1657 -6089.1657 -6245.12 -6245.12 301.70429 301.70429 235286.39 235286.39 50.714994 50.714994 3000 -6100.3068 -6100.3068 -6248.7831 -6248.7831 287.23759 287.23759 235327.05 235327.05 -40.830442 -40.830442 Loop time of 49.2488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.680 hours/ns, 20.305 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.276 | 48.276 | 48.276 | 0.0 | 98.02 Neigh | 0.37417 | 0.37417 | 0.37417 | 0.0 | 0.76 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 0.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.44753 | 0.44753 | 0.44753 | 0.0 | 0.91 Other | | 0.02685 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814498 ave 814498 max 814498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814498 Ave neighs/atom = 203.625 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6100.3068 -6100.3068 -6248.7831 -6248.7831 287.23759 287.23759 235327.05 235327.05 -40.830442 -40.830442 4000 -6100.528 -6100.528 -6251.8238 -6251.8238 292.69213 292.69213 235131.57 235131.57 23.126506 23.126506 Loop time of 48.4341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.454 hours/ns, 20.647 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.437 | 47.437 | 47.437 | 0.0 | 97.94 Neigh | 0.35878 | 0.35878 | 0.35878 | 0.0 | 0.74 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.21 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.48248 | 0.48248 | 0.48248 | 0.0 | 1.00 Other | | 0.0534 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813956 ave 813956 max 813956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813956 Ave neighs/atom = 203.489 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6100.528 -6100.528 -6251.8238 -6251.8238 292.69213 292.69213 235131.57 235131.57 23.126506 23.126506 5000 -6088.2975 -6088.2975 -6241.1188 -6241.1188 295.64326 295.64326 235587.38 235587.38 -54.75742 -54.75742 Loop time of 50.9306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.147 hours/ns, 19.635 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.998 | 49.998 | 49.998 | 0.0 | 98.17 Neigh | 0.30042 | 0.30042 | 0.30042 | 0.0 | 0.59 Comm | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.39257 | 0.39257 | 0.39257 | 0.0 | 0.77 Other | | 0.08804 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814556 ave 814556 max 814556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814556 Ave neighs/atom = 203.639 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.454023161355, Press = 75.0162899678082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6088.2975 -6088.2975 -6241.1188 -6241.1188 295.64326 295.64326 235587.38 235587.38 -54.75742 -54.75742 6000 -6100.3253 -6100.3253 -6250.0041 -6250.0041 289.56366 289.56366 234895.57 234895.57 156.42372 156.42372 Loop time of 50.1781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.938 hours/ns, 19.929 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.139 | 49.139 | 49.139 | 0.0 | 97.93 Neigh | 0.39322 | 0.39322 | 0.39322 | 0.0 | 0.78 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47555 | 0.47555 | 0.47555 | 0.0 | 0.95 Other | | 0.04248 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812692 ave 812692 max 812692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812692 Ave neighs/atom = 203.173 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.353831083939, Press = -6.6498321093993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6100.3253 -6100.3253 -6250.0041 -6250.0041 289.56366 289.56366 234895.57 234895.57 156.42372 156.42372 7000 -6091.5013 -6091.5013 -6242.245 -6242.245 291.62381 291.62381 235722.37 235722.37 -140.33077 -140.33077 Loop time of 41.5724 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.548 hours/ns, 24.054 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.77 | 40.77 | 40.77 | 0.0 | 98.07 Neigh | 0.2437 | 0.2437 | 0.2437 | 0.0 | 0.59 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35887 | 0.35887 | 0.35887 | 0.0 | 0.86 Other | | 0.04654 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815530 ave 815530 max 815530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815530 Ave neighs/atom = 203.882 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141390356073, Press = 6.00761361125712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6091.5013 -6091.5013 -6242.245 -6242.245 291.62381 291.62381 235722.37 235722.37 -140.33077 -140.33077 8000 -6094.9019 -6094.9019 -6246.3007 -6246.3007 292.89119 292.89119 235145.11 235145.11 82.64261 82.64261 Loop time of 45.1173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.533 hours/ns, 22.164 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.23 | 44.23 | 44.23 | 0.0 | 98.03 Neigh | 0.32113 | 0.32113 | 0.32113 | 0.0 | 0.71 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43235 | 0.43235 | 0.43235 | 0.0 | 0.96 Other | | 0.02699 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813232 ave 813232 max 813232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813232 Ave neighs/atom = 203.308 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.277211530386, Press = -2.12158248748636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6094.9019 -6094.9019 -6246.3007 -6246.3007 292.89119 292.89119 235145.11 235145.11 82.64261 82.64261 9000 -6093.3625 -6093.3625 -6243.9601 -6243.9601 291.34119 291.34119 235462.19 235462.19 -52.445496 -52.445496 Loop time of 49.1693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.658 hours/ns, 20.338 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.169 | 48.169 | 48.169 | 0.0 | 97.96 Neigh | 0.39177 | 0.39177 | 0.39177 | 0.0 | 0.80 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.45469 | 0.45469 | 0.45469 | 0.0 | 0.92 Other | | 0.02789 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814270 ave 814270 max 814270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814270 Ave neighs/atom = 203.567 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180128419822, Press = 1.0587135065666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6093.3625 -6093.3625 -6243.9601 -6243.9601 291.34119 291.34119 235462.19 235462.19 -52.445496 -52.445496 10000 -6097.9844 -6097.9844 -6247.6691 -6247.6691 289.57533 289.57533 235145.9 235145.9 57.322192 57.322192 Loop time of 43.0205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.950 hours/ns, 23.245 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.213 | 42.213 | 42.213 | 0.0 | 98.12 Neigh | 0.25755 | 0.25755 | 0.25755 | 0.0 | 0.60 Comm | 0.07885 | 0.07885 | 0.07885 | 0.0 | 0.18 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.40943 | 0.40943 | 0.40943 | 0.0 | 0.95 Other | | 0.06143 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813400 ave 813400 max 813400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813400 Ave neighs/atom = 203.35 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379250918381, Press = -0.847830184101612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6097.9844 -6097.9844 -6247.6691 -6247.6691 289.57533 289.57533 235145.9 235145.9 57.322192 57.322192 11000 -6091.7752 -6091.7752 -6245.8431 -6245.8431 298.05474 298.05474 235444.45 235444.45 -42.171736 -42.171736 Loop time of 47.5419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.206 hours/ns, 21.034 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.593 | 46.593 | 46.593 | 0.0 | 98.00 Neigh | 0.35245 | 0.35245 | 0.35245 | 0.0 | 0.74 Comm | 0.10655 | 0.10655 | 0.10655 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.40948 | 0.40948 | 0.40948 | 0.0 | 0.86 Other | | 0.08003 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814922 ave 814922 max 814922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814922 Ave neighs/atom = 203.731 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567378819486, Press = 1.0511988757491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6091.7752 -6091.7752 -6245.8431 -6245.8431 298.05474 298.05474 235444.45 235444.45 -42.171736 -42.171736 12000 -6095.1553 -6095.1553 -6246.4525 -6246.4525 292.69479 292.69479 235165.84 235165.84 68.915903 68.915903 Loop time of 36.499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.367 ns/day, 10.139 hours/ns, 27.398 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.819 | 35.819 | 35.819 | 0.0 | 98.14 Neigh | 0.20999 | 0.20999 | 0.20999 | 0.0 | 0.58 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.31 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.31626 | 0.31626 | 0.31626 | 0.0 | 0.87 Other | | 0.03994 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813614 ave 813614 max 813614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813614 Ave neighs/atom = 203.404 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.525701002814, Press = -1.08266955311725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6095.1553 -6095.1553 -6246.4525 -6246.4525 292.69479 292.69479 235165.84 235165.84 68.915903 68.915903 13000 -6097.8322 -6097.8322 -6248.1945 -6248.1945 290.8861 290.8861 235491.42 235491.42 -110.02812 -110.02812 Loop time of 35.8327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.954 hours/ns, 27.907 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.954 | 34.954 | 34.954 | 0.0 | 97.55 Neigh | 0.44582 | 0.44582 | 0.44582 | 0.0 | 1.24 Comm | 0.079084 | 0.079084 | 0.079084 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30992 | 0.30992 | 0.30992 | 0.0 | 0.86 Other | | 0.04417 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815794 ave 815794 max 815794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815794 Ave neighs/atom = 203.948 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447199518989, Press = 1.63866383444413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6097.8322 -6097.8322 -6248.1945 -6248.1945 290.8861 290.8861 235491.42 235491.42 -110.02812 -110.02812 14000 -6092.0678 -6092.0678 -6247.0458 -6247.0458 299.81538 299.81538 235120.07 235120.07 96.085528 96.085528 Loop time of 34.9273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.631 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.179 | 34.179 | 34.179 | 0.0 | 97.86 Neigh | 0.29736 | 0.29736 | 0.29736 | 0.0 | 0.85 Comm | 0.087959 | 0.087959 | 0.087959 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31312 | 0.31312 | 0.31312 | 0.0 | 0.90 Other | | 0.04988 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812774 ave 812774 max 812774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812774 Ave neighs/atom = 203.194 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.392233699345, Press = -0.742551742919957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6092.0678 -6092.0678 -6247.0458 -6247.0458 299.81538 299.81538 235120.07 235120.07 96.085528 96.085528 15000 -6094.5399 -6094.5399 -6244.3062 -6244.3062 289.73322 289.73322 235493.11 235493.11 -67.862413 -67.862413 Loop time of 31.5917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.735 ns/day, 8.775 hours/ns, 31.654 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.988 | 30.988 | 30.988 | 0.0 | 98.09 Neigh | 0.21716 | 0.21716 | 0.21716 | 0.0 | 0.69 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.32 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.24397 | 0.24397 | 0.24397 | 0.0 | 0.77 Other | | 0.0405 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814732 ave 814732 max 814732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814732 Ave neighs/atom = 203.683 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452469355403, Press = 0.709342673868427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6094.5399 -6094.5399 -6244.3062 -6244.3062 289.73322 289.73322 235493.11 235493.11 -67.862413 -67.862413 16000 -6093.5245 -6093.5245 -6246.0439 -6246.0439 295.05909 295.05909 235283.19 235283.19 27.823402 27.823402 Loop time of 39.2579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.201 ns/day, 10.905 hours/ns, 25.473 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.455 | 38.455 | 38.455 | 0.0 | 97.95 Neigh | 0.36138 | 0.36138 | 0.36138 | 0.0 | 0.92 Comm | 0.10264 | 0.10264 | 0.10264 | 0.0 | 0.26 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31216 | 0.31216 | 0.31216 | 0.0 | 0.80 Other | | 0.02681 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813742 ave 813742 max 813742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813742 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485779282185, Press = -0.0975378747753312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6093.5245 -6093.5245 -6246.0439 -6246.0439 295.05909 295.05909 235283.19 235283.19 27.823402 27.823402 17000 -6095.1407 -6095.1407 -6247.7336 -6247.7336 295.20129 295.20129 235387.58 235387.58 -42.695359 -42.695359 Loop time of 30.5798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.825 ns/day, 8.494 hours/ns, 32.701 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.001 | 30.001 | 30.001 | 0.0 | 98.11 Neigh | 0.17736 | 0.17736 | 0.17736 | 0.0 | 0.58 Comm | 0.093459 | 0.093459 | 0.093459 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26013 | 0.26013 | 0.26013 | 0.0 | 0.85 Other | | 0.04805 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814284 ave 814284 max 814284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814284 Ave neighs/atom = 203.571 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465076556483, Press = 0.246292319964638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6095.1407 -6095.1407 -6247.7336 -6247.7336 295.20129 295.20129 235387.58 235387.58 -42.695359 -42.695359 18000 -6096.8614 -6096.8614 -6246.8903 -6246.8903 290.24102 290.24102 235136.94 235136.94 73.384598 73.384598 Loop time of 32.2861 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.968 hours/ns, 30.973 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.495 | 31.495 | 31.495 | 0.0 | 97.55 Neigh | 0.3129 | 0.3129 | 0.3129 | 0.0 | 0.97 Comm | 0.097459 | 0.097459 | 0.097459 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.35435 | 0.35435 | 0.35435 | 0.0 | 1.10 Other | | 0.02674 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813576 ave 813576 max 813576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813576 Ave neighs/atom = 203.394 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43351530685, Press = 0.225717501310757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6096.8614 -6096.8614 -6246.8903 -6246.8903 290.24102 290.24102 235136.94 235136.94 73.384598 73.384598 19000 -6093.7798 -6093.7798 -6246.4832 -6246.4832 295.41512 295.41512 235521.82 235521.82 -98.888406 -98.888406 Loop time of 29.9988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.880 ns/day, 8.333 hours/ns, 33.335 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.254 | 29.254 | 29.254 | 0.0 | 97.52 Neigh | 0.32503 | 0.32503 | 0.32503 | 0.0 | 1.08 Comm | 0.11514 | 0.11514 | 0.11514 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27715 | 0.27715 | 0.27715 | 0.0 | 0.92 Other | | 0.02701 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813740 ave 813740 max 813740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813740 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.356544757187, Press = -0.13227068455531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6093.7798 -6093.7798 -6246.4832 -6246.4832 295.41512 295.41512 235521.82 235521.82 -98.888406 -98.888406 20000 -6094.0829 -6094.0829 -6244.6595 -6244.6595 291.30047 291.30047 235053.2 235053.2 134.82041 134.82041 Loop time of 29.5162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.199 hours/ns, 33.880 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.956 | 28.956 | 28.956 | 0.0 | 98.10 Neigh | 0.18743 | 0.18743 | 0.18743 | 0.0 | 0.64 Comm | 0.074094 | 0.074094 | 0.074094 | 0.0 | 0.25 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.27216 | 0.27216 | 0.27216 | 0.0 | 0.92 Other | | 0.02631 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814726 ave 814726 max 814726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814726 Ave neighs/atom = 203.681 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.350103537609, Press = 0.480120305307059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6094.0829 -6094.0829 -6244.6595 -6244.6595 291.30047 291.30047 235053.2 235053.2 134.82041 134.82041 21000 -6097.6539 -6097.6539 -6248.9295 -6248.9295 292.65289 292.65289 235567.58 235567.58 -145.30596 -145.30596 Loop time of 29.8846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.891 ns/day, 8.301 hours/ns, 33.462 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.232 | 29.232 | 29.232 | 0.0 | 97.82 Neigh | 0.29659 | 0.29659 | 0.29659 | 0.0 | 0.99 Comm | 0.074852 | 0.074852 | 0.074852 | 0.0 | 0.25 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.25377 | 0.25377 | 0.25377 | 0.0 | 0.85 Other | | 0.02694 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813018 ave 813018 max 813018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813018 Ave neighs/atom = 203.255 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354580561096, Press = -0.414775570934004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6097.6539 -6097.6539 -6248.9295 -6248.9295 292.65289 292.65289 235567.58 235567.58 -145.30596 -145.30596 22000 -6092.8709 -6092.8709 -6243.1752 -6243.1752 290.77394 290.77394 235077.3 235077.3 150.34696 150.34696 Loop time of 32.1218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.923 hours/ns, 31.131 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.438 | 31.438 | 31.438 | 0.0 | 97.87 Neigh | 0.2545 | 0.2545 | 0.2545 | 0.0 | 0.79 Comm | 0.098008 | 0.098008 | 0.098008 | 0.0 | 0.31 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.2913 | 0.2913 | 0.2913 | 0.0 | 0.91 Other | | 0.04021 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814898 ave 814898 max 814898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814898 Ave neighs/atom = 203.725 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30042833005, Press = 0.542620590873831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6092.8709 -6092.8709 -6243.1752 -6243.1752 290.77394 290.77394 235077.3 235077.3 150.34696 150.34696 23000 -6089.9297 -6089.9297 -6244.0698 -6244.0698 298.19445 298.19445 235589.56 235589.56 -92.810626 -92.810626 Loop time of 33.9999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.541 ns/day, 9.444 hours/ns, 29.412 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.328 | 33.328 | 33.328 | 0.0 | 98.02 Neigh | 0.2906 | 0.2906 | 0.2906 | 0.0 | 0.85 Comm | 0.076926 | 0.076926 | 0.076926 | 0.0 | 0.23 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.27629 | 0.27629 | 0.27629 | 0.0 | 0.81 Other | | 0.02775 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813046 ave 813046 max 813046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813046 Ave neighs/atom = 203.262 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289441895362, Press = -0.26567506831219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6089.9297 -6089.9297 -6244.0698 -6244.0698 298.19445 298.19445 235589.56 235589.56 -92.810626 -92.810626 24000 -6093.4443 -6093.4443 -6246.3673 -6246.3673 295.83988 295.83988 235152.51 235152.51 89.335836 89.335836 Loop time of 33.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.325 hours/ns, 29.787 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.794 | 32.794 | 32.794 | 0.0 | 97.68 Neigh | 0.25676 | 0.25676 | 0.25676 | 0.0 | 0.76 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.30 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.3764 | 0.3764 | 0.3764 | 0.0 | 1.12 Other | | 0.04266 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815176 ave 815176 max 815176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815176 Ave neighs/atom = 203.794 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.242559398914, Press = 0.400362306936302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6093.4443 -6093.4443 -6246.3673 -6246.3673 295.83988 295.83988 235152.51 235152.51 89.335836 89.335836 25000 -6095.2685 -6095.2685 -6246.3725 -6246.3725 292.32097 292.32097 235588.83 235588.83 -132.9713 -132.9713 Loop time of 30.2693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.854 ns/day, 8.408 hours/ns, 33.037 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.557 | 29.557 | 29.557 | 0.0 | 97.65 Neigh | 0.28459 | 0.28459 | 0.28459 | 0.0 | 0.94 Comm | 0.088921 | 0.088921 | 0.088921 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31259 | 0.31259 | 0.31259 | 0.0 | 1.03 Other | | 0.02656 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812692 ave 812692 max 812692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812692 Ave neighs/atom = 203.173 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.212346112079, Press = -0.590305115266853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6095.2685 -6095.2685 -6246.3725 -6246.3725 292.32097 292.32097 235588.83 235588.83 -132.9713 -132.9713 26000 -6094.6893 -6094.6893 -6246.8664 -6246.8664 294.39697 294.39697 235099.61 235099.61 100.57769 100.57769 Loop time of 26.2843 on 1 procs for 1000 steps with 4000 atoms Performance: 3.287 ns/day, 7.301 hours/ns, 38.046 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.724 | 25.724 | 25.724 | 0.0 | 97.87 Neigh | 0.21191 | 0.21191 | 0.21191 | 0.0 | 0.81 Comm | 0.074995 | 0.074995 | 0.074995 | 0.0 | 0.29 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.24617 | 0.24617 | 0.24617 | 0.0 | 0.94 Other | | 0.02673 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815542 ave 815542 max 815542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815542 Ave neighs/atom = 203.886 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219965319692, Press = 0.671982586511759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6094.6893 -6094.6893 -6246.8664 -6246.8664 294.39697 294.39697 235099.61 235099.61 100.57769 100.57769 27000 -6094.21 -6094.21 -6248.1551 -6248.1551 297.81734 297.81734 235461.06 235461.06 -76.702783 -76.702783 Loop time of 29.7634 on 1 procs for 1000 steps with 4000 atoms Performance: 2.903 ns/day, 8.268 hours/ns, 33.598 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.086 | 29.086 | 29.086 | 0.0 | 97.73 Neigh | 0.27464 | 0.27464 | 0.27464 | 0.0 | 0.92 Comm | 0.097002 | 0.097002 | 0.097002 | 0.0 | 0.33 Output | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 0.01 Modify | 0.2743 | 0.2743 | 0.2743 | 0.0 | 0.92 Other | | 0.02901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813402 ave 813402 max 813402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813402 Ave neighs/atom = 203.351 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.197243120994, Press = -0.318016037686276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6094.21 -6094.21 -6248.1551 -6248.1551 297.81734 297.81734 235461.06 235461.06 -76.702783 -76.702783 28000 -6095.481 -6095.481 -6245.7854 -6245.7854 290.77399 290.77399 235210.29 235210.29 48.405297 48.405297 Loop time of 34.8415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.678 hours/ns, 28.701 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.098 | 34.098 | 34.098 | 0.0 | 97.87 Neigh | 0.29673 | 0.29673 | 0.29673 | 0.0 | 0.85 Comm | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31482 | 0.31482 | 0.31482 | 0.0 | 0.90 Other | | 0.04331 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813864 ave 813864 max 813864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813864 Ave neighs/atom = 203.466 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.108264335758, Press = 0.256698086871175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6095.481 -6095.481 -6245.7854 -6245.7854 290.77399 290.77399 235210.29 235210.29 48.405297 48.405297 29000 -6095.3572 -6095.3572 -6244.5791 -6244.5791 288.67983 288.67983 235403.24 235403.24 -31.027171 -31.027171 Loop time of 38.9939 on 1 procs for 1000 steps with 4000 atoms Performance: 2.216 ns/day, 10.832 hours/ns, 25.645 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.186 | 38.186 | 38.186 | 0.0 | 97.93 Neigh | 0.32336 | 0.32336 | 0.32336 | 0.0 | 0.83 Comm | 0.074603 | 0.074603 | 0.074603 | 0.0 | 0.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.38333 | 0.38333 | 0.38333 | 0.0 | 0.98 Other | | 0.02659 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813778 ave 813778 max 813778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813778 Ave neighs/atom = 203.445 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 235327.867125249 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0