# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.24417295455933*${_u_distance} variable latticeconst_converted equal 5.24417295455933*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24417295455933 Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000890017 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144221.835764993 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144221.835764993*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144221.835764993 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -182.18969 -182.18969 -354.39869 -354.39869 333.15 333.15 144221.84 144221.84 1275.3922 1275.3922 1000 -28.014082 -28.014082 -189.19077 -189.19077 311.80723 311.80723 202654.5 202654.5 2203.8921 2203.8921 Loop time of 250.307 on 1 procs for 1000 steps with 4000 atoms Performance: 0.345 ns/day, 69.530 hours/ns, 3.995 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.34 | 245.34 | 245.34 | 0.0 | 98.02 Neigh | 4.196 | 4.196 | 4.196 | 0.0 | 1.68 Comm | 0.2984 | 0.2984 | 0.2984 | 0.0 | 0.12 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.4069 | 0.4069 | 0.4069 | 0.0 | 0.16 Other | | 0.06255 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17451 ave 17451 max 17451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.51008e+06 ave 3.51008e+06 max 3.51008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3510076 Ave neighs/atom = 877.519 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -28.014082 -28.014082 -189.19077 -189.19077 311.80723 311.80723 202654.5 202654.5 2203.8921 2203.8921 2000 29.07518 29.07518 -143.31494 -143.31494 333.50037 333.50037 270143.56 270143.56 1061.6224 1061.6224 Loop time of 179.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.990 hours/ns, 5.557 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.5 | 175.5 | 175.5 | 0.0 | 97.52 Neigh | 3.7648 | 3.7648 | 3.7648 | 0.0 | 2.09 Comm | 0.24733 | 0.24733 | 0.24733 | 0.0 | 0.14 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.40569 | 0.40569 | 0.40569 | 0.0 | 0.23 Other | | 0.04771 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.63442e+06 ave 2.63442e+06 max 2.63442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2634416 Ave neighs/atom = 658.604 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 29.07518 29.07518 -143.31494 -143.31494 333.50037 333.50037 270143.56 270143.56 1061.6224 1061.6224 3000 55.424121 55.424121 -116.22053 -116.22053 332.05822 332.05822 335593.84 335593.84 645.43164 645.43164 Loop time of 130.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.376 hours/ns, 7.636 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.87 | 127.87 | 127.87 | 0.0 | 97.65 Neigh | 2.3958 | 2.3958 | 2.3958 | 0.0 | 1.83 Comm | 0.17728 | 0.17728 | 0.17728 | 0.0 | 0.14 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.45388 | 0.45388 | 0.45388 | 0.0 | 0.35 Other | | 0.05487 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13612 ave 13612 max 13612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.1122e+06 ave 2.1122e+06 max 2.1122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2112196 Ave neighs/atom = 528.049 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 55.424121 55.424121 -116.22053 -116.22053 332.05822 332.05822 335593.84 335593.84 645.43164 645.43164 4000 78.01668 78.01668 -95.269678 -95.269678 335.23421 335.23421 407704.83 407704.83 488.66545 488.66545 Loop time of 104.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.115 hours/ns, 9.541 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.07 | 102.07 | 102.07 | 0.0 | 97.38 Neigh | 2.0825 | 2.0825 | 2.0825 | 0.0 | 1.99 Comm | 0.22316 | 0.22316 | 0.22316 | 0.0 | 0.21 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.38716 | 0.38716 | 0.38716 | 0.0 | 0.37 Other | | 0.05429 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12420 ave 12420 max 12420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74111e+06 ave 1.74111e+06 max 1.74111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1741108 Ave neighs/atom = 435.277 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 78.01668 78.01668 -95.269678 -95.269678 335.23421 335.23421 407704.83 407704.83 488.66545 488.66545 5000 93.114995 93.114995 -79.241373 -79.241373 333.43508 333.43508 488722.82 488722.82 377.19425 377.19425 Loop time of 92.6693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.741 hours/ns, 10.791 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.231 | 90.231 | 90.231 | 0.0 | 97.37 Neigh | 1.7994 | 1.7994 | 1.7994 | 0.0 | 1.94 Comm | 0.20798 | 0.20798 | 0.20798 | 0.0 | 0.22 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.39999 | 0.39999 | 0.39999 | 0.0 | 0.43 Other | | 0.03072 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11385 ave 11385 max 11385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.44382e+06 ave 1.44382e+06 max 1.44382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1443820 Ave neighs/atom = 360.955 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.185658936261, Press = 391.837809328281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 93.114995 93.114995 -79.241373 -79.241373 333.43508 333.43508 488722.82 488722.82 377.19425 377.19425 6000 106.3683 106.3683 -67.197454 -67.197454 335.77472 335.77472 582369.33 582369.33 317.50015 317.50015 Loop time of 77.5685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.547 hours/ns, 12.892 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.099 | 75.099 | 75.099 | 0.0 | 96.82 Neigh | 1.8147 | 1.8147 | 1.8147 | 0.0 | 2.34 Comm | 0.18436 | 0.18436 | 0.18436 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.42738 | 0.42738 | 0.42738 | 0.0 | 0.55 Other | | 0.04318 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10478 ave 10478 max 10478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20843e+06 ave 1.20843e+06 max 1.20843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208430 Ave neighs/atom = 302.108 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200013678332, Press = 350.636838452734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 106.3683 106.3683 -67.197454 -67.197454 335.77472 335.77472 582369.33 582369.33 317.50015 317.50015 7000 113.91128 113.91128 -56.423222 -56.423222 329.52364 329.52364 690224.53 690224.53 252.73762 252.73762 Loop time of 60.3244 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.757 hours/ns, 16.577 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.329 | 58.329 | 58.329 | 0.0 | 96.69 Neigh | 1.3485 | 1.3485 | 1.3485 | 0.0 | 2.24 Comm | 0.18415 | 0.18415 | 0.18415 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.43293 | 0.43293 | 0.43293 | 0.0 | 0.72 Other | | 0.02967 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9711 ave 9711 max 9711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02788e+06 ave 1.02788e+06 max 1.02788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1027884 Ave neighs/atom = 256.971 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.008514610451, Press = 316.951509323174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 113.91128 113.91128 -56.423222 -56.423222 329.52364 329.52364 690224.53 690224.53 252.73762 252.73762 8000 125.19477 125.19477 -48.926657 -48.926657 336.84971 336.84971 814676.03 814676.03 213.47531 213.47531 Loop time of 46.9462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.041 hours/ns, 21.301 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.365 | 45.365 | 45.365 | 0.0 | 96.63 Neigh | 0.95705 | 0.95705 | 0.95705 | 0.0 | 2.04 Comm | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.42752 | 0.42752 | 0.42752 | 0.0 | 0.91 Other | | 0.02948 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8936 ave 8936 max 8936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 871366 ave 871366 max 871366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871366 Ave neighs/atom = 217.841 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.056225737355, Press = 288.464874407782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 125.19477 125.19477 -48.926657 -48.926657 336.84971 336.84971 814676.03 814676.03 213.47531 213.47531 9000 131.72019 131.72019 -41.310076 -41.310076 334.73879 334.73879 962095.48 962095.48 180.12472 180.12472 Loop time of 48.8525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.570 hours/ns, 20.470 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.899 | 46.899 | 46.899 | 0.0 | 96.00 Neigh | 1.2857 | 1.2857 | 1.2857 | 0.0 | 2.63 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 0.21 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.52332 | 0.52332 | 0.52332 | 0.0 | 1.07 Other | | 0.04105 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8236 ave 8236 max 8236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736694 ave 736694 max 736694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736694 Ave neighs/atom = 184.173 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.102973079185, Press = 266.022832128938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 131.72019 131.72019 -41.310076 -41.310076 334.73879 334.73879 962095.48 962095.48 180.12472 180.12472 10000 136.41519 136.41519 -35.639788 -35.639788 332.85203 332.85203 1134462.2 1134462.2 152.36341 152.36341 Loop time of 40.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.300 hours/ns, 24.582 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.239 | 39.239 | 39.239 | 0.0 | 96.45 Neigh | 0.76769 | 0.76769 | 0.76769 | 0.0 | 1.89 Comm | 0.22069 | 0.22069 | 0.22069 | 0.0 | 0.54 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.40814 | 0.40814 | 0.40814 | 0.0 | 1.00 Other | | 0.04558 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7697 ave 7697 max 7697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625308 ave 625308 max 625308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625308 Ave neighs/atom = 156.327 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15099924188, Press = 246.267707291453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 136.41519 136.41519 -35.639788 -35.639788 332.85203 332.85203 1134462.2 1134462.2 152.36341 152.36341 11000 139.45784 139.45784 -29.179181 -29.179181 326.23976 326.23976 1340104.2 1340104.2 131.03207 131.03207 Loop time of 34.3271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.517 ns/day, 9.535 hours/ns, 29.132 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.66 | 32.66 | 32.66 | 0.0 | 95.14 Neigh | 1.1042 | 1.1042 | 1.1042 | 0.0 | 3.22 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.31 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.42894 | 0.42894 | 0.42894 | 0.0 | 1.25 Other | | 0.027 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525832 ave 525832 max 525832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525832 Ave neighs/atom = 131.458 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331350145502, Press = 229.438446393247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 139.45784 139.45784 -29.179181 -29.179181 326.23976 326.23976 1340104.2 1340104.2 131.03207 131.03207 12000 144.0497 144.0497 -25.394462 -25.394462 327.80123 327.80123 1580332.7 1580332.7 107.83418 107.83418 Loop time of 24.3829 on 1 procs for 1000 steps with 4000 atoms Performance: 3.543 ns/day, 6.773 hours/ns, 41.012 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.319 | 23.319 | 23.319 | 0.0 | 95.64 Neigh | 0.61715 | 0.61715 | 0.61715 | 0.0 | 2.53 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.49 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.2876 | 0.2876 | 0.2876 | 0.0 | 1.18 Other | | 0.03912 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6660 ave 6660 max 6660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449104 ave 449104 max 449104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449104 Ave neighs/atom = 112.276 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.297603343533, Press = 214.08785411385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 144.0497 144.0497 -25.394462 -25.394462 327.80123 327.80123 1580332.7 1580332.7 107.83418 107.83418 13000 150.35218 150.35218 -21.426844 -21.426844 332.31817 332.31817 1861809.1 1861809.1 94.974023 94.974023 Loop time of 20.8725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.139 ns/day, 5.798 hours/ns, 47.910 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.872 | 19.872 | 19.872 | 0.0 | 95.21 Neigh | 0.50265 | 0.50265 | 0.50265 | 0.0 | 2.41 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.51 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.3619 | 0.3619 | 0.3619 | 0.0 | 1.73 Other | | 0.0292 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198 ave 6198 max 6198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377618 ave 377618 max 377618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377618 Ave neighs/atom = 94.4045 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166445235909, Press = 200.266613909518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 150.35218 150.35218 -21.426844 -21.426844 332.31817 332.31817 1861809.1 1861809.1 94.974023 94.974023 14000 152.11188 152.11188 -18.742364 -18.742364 330.52911 330.52911 2195156.8 2195156.8 79.925668 79.925668 Loop time of 21.5113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.975 hours/ns, 46.487 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.194 | 20.194 | 20.194 | 0.0 | 93.88 Neigh | 0.73528 | 0.73528 | 0.73528 | 0.0 | 3.42 Comm | 0.11588 | 0.11588 | 0.11588 | 0.0 | 0.54 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.44117 | 0.44117 | 0.44117 | 0.0 | 2.05 Other | | 0.02508 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5778 ave 5778 max 5778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320984 ave 320984 max 320984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320984 Ave neighs/atom = 80.246 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172192415659, Press = 187.886360958208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 152.11188 152.11188 -18.742364 -18.742364 330.52911 330.52911 2195156.8 2195156.8 79.925668 79.925668 15000 152.50879 152.50879 -15.826949 -15.826949 325.65689 325.65689 2587251.7 2587251.7 66.792158 66.792158 Loop time of 17.9433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.731 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.684 | 16.684 | 16.684 | 0.0 | 92.98 Neigh | 0.5747 | 0.5747 | 0.5747 | 0.0 | 3.20 Comm | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.89 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.4742 | 0.4742 | 0.4742 | 0.0 | 2.64 Other | | 0.05083 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403 ave 5403 max 5403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273214 ave 273214 max 273214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273214 Ave neighs/atom = 68.3035 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147893795456, Press = 176.678352731203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 152.50879 152.50879 -15.826949 -15.826949 325.65689 325.65689 2587251.7 2587251.7 66.792158 66.792158 16000 155.63807 155.63807 -12.771405 -12.771405 325.79954 325.79954 3049272.2 3049272.2 58.156341 58.156341 Loop time of 16.4516 on 1 procs for 1000 steps with 4000 atoms Performance: 5.252 ns/day, 4.570 hours/ns, 60.784 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.306 | 15.306 | 15.306 | 0.0 | 93.04 Neigh | 0.5858 | 0.5858 | 0.5858 | 0.0 | 3.56 Comm | 0.076175 | 0.076175 | 0.076175 | 0.0 | 0.46 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.44552 | 0.44552 | 0.44552 | 0.0 | 2.71 Other | | 0.03775 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231556 ave 231556 max 231556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231556 Ave neighs/atom = 57.889 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.100281937865, Press = 166.504355387084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 155.63807 155.63807 -12.771405 -12.771405 325.79954 325.79954 3049272.2 3049272.2 58.156341 58.156341 17000 162.39345 162.39345 -11.182423 -11.182423 335.7943 335.7943 3595527.2 3595527.2 50.320039 50.320039 Loop time of 10.954 on 1 procs for 1000 steps with 4000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.291 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.063 | 10.063 | 10.063 | 0.0 | 91.87 Neigh | 0.46061 | 0.46061 | 0.46061 | 0.0 | 4.20 Comm | 0.093446 | 0.093446 | 0.093446 | 0.0 | 0.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.31222 | 0.31222 | 0.31222 | 0.0 | 2.85 Other | | 0.02422 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196242 ave 196242 max 196242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196242 Ave neighs/atom = 49.0605 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069544721506, Press = 157.257034251301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 162.39345 162.39345 -11.182423 -11.182423 335.7943 335.7943 3595527.2 3595527.2 50.320039 50.320039 18000 161.61347 161.61347 -9.6485257 -9.6485257 331.31793 331.31793 4234807.7 4234807.7 42.229688 42.229688 Loop time of 10.1407 on 1 procs for 1000 steps with 4000 atoms Performance: 8.520 ns/day, 2.817 hours/ns, 98.612 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1469 | 9.1469 | 9.1469 | 0.0 | 90.20 Neigh | 0.46135 | 0.46135 | 0.46135 | 0.0 | 4.55 Comm | 0.067118 | 0.067118 | 0.067118 | 0.0 | 0.66 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.42911 | 0.42911 | 0.42911 | 0.0 | 4.23 Other | | 0.03615 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167294 ave 167294 max 167294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167294 Ave neighs/atom = 41.8235 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.080039414665, Press = 148.772942521798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.61347 161.61347 -9.6485257 -9.6485257 331.31793 331.31793 4234807.7 4234807.7 42.229688 42.229688 19000 163.27269 163.27269 -8.3813491 -8.3813491 332.07637 332.07637 4989068.9 4989068.9 35.718974 35.718974 Loop time of 10.5953 on 1 procs for 1000 steps with 4000 atoms Performance: 8.155 ns/day, 2.943 hours/ns, 94.382 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4927 | 9.4927 | 9.4927 | 0.0 | 89.59 Neigh | 0.49025 | 0.49025 | 0.49025 | 0.0 | 4.63 Comm | 0.13573 | 0.13573 | 0.13573 | 0.0 | 1.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45313 | 0.45313 | 0.45313 | 0.0 | 4.28 Other | | 0.02343 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4077 ave 4077 max 4077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142816 ave 142816 max 142816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142816 Ave neighs/atom = 35.704 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.104538587833, Press = 141.018081164141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 163.27269 163.27269 -8.3813491 -8.3813491 332.07637 332.07637 4989068.9 4989068.9 35.718974 35.718974 20000 165.92151 165.92151 -7.0872058 -7.0872058 334.69709 334.69709 5873837.7 5873837.7 31.273587 31.273587 Loop time of 6.82285 on 1 procs for 1000 steps with 4000 atoms Performance: 12.663 ns/day, 1.895 hours/ns, 146.566 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1092 | 6.1092 | 6.1092 | 0.0 | 89.54 Neigh | 0.33168 | 0.33168 | 0.33168 | 0.0 | 4.86 Comm | 0.045848 | 0.045848 | 0.045848 | 0.0 | 0.67 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31257 | 0.31257 | 0.31257 | 0.0 | 4.58 Other | | 0.0235 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121714 ave 121714 max 121714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121714 Ave neighs/atom = 30.4285 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.101224482254, Press = 133.895951684371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 165.92151 165.92151 -7.0872058 -7.0872058 334.69709 334.69709 5873837.7 5873837.7 31.273587 31.273587 21000 164.57288 164.57288 -5.8251315 -5.8251315 329.6465 329.6465 6914058.5 6914058.5 26.383648 26.383648 Loop time of 9.31098 on 1 procs for 1000 steps with 4000 atoms Performance: 9.279 ns/day, 2.586 hours/ns, 107.400 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1341 | 8.1341 | 8.1341 | 0.0 | 87.36 Neigh | 0.51858 | 0.51858 | 0.51858 | 0.0 | 5.57 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 1.13 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.50444 | 0.50444 | 0.50444 | 0.0 | 5.42 Other | | 0.04887 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3534 ave 3534 max 3534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103276 ave 103276 max 103276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103276 Ave neighs/atom = 25.819 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069564200146, Press = 127.348232221128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 164.57288 164.57288 -5.8251315 -5.8251315 329.6465 329.6465 6914058.5 6914058.5 26.383648 26.383648 22000 166.29011 166.29011 -5.1622124 -5.1622124 331.68615 331.68615 8135699.6 8135699.6 22.176205 22.176205 Loop time of 6.81102 on 1 procs for 1000 steps with 4000 atoms Performance: 12.685 ns/day, 1.892 hours/ns, 146.821 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.964 | 5.964 | 5.964 | 0.0 | 87.56 Neigh | 0.36198 | 0.36198 | 0.36198 | 0.0 | 5.31 Comm | 0.043158 | 0.043158 | 0.043158 | 0.0 | 0.63 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.39748 | 0.39748 | 0.39748 | 0.0 | 5.84 Other | | 0.04427 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87462 ave 87462 max 87462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87462 Ave neighs/atom = 21.8655 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.995908049098, Press = 121.317886328539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 166.29011 166.29011 -5.1622124 -5.1622124 331.68615 331.68615 8135699.6 8135699.6 22.176205 22.176205 23000 167.68562 167.68562 -4.0957937 -4.0957937 332.32279 332.32279 9567963.4 9567963.4 19.064958 19.064958 Loop time of 7.09934 on 1 procs for 1000 steps with 4000 atoms Performance: 12.170 ns/day, 1.972 hours/ns, 140.858 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9646 | 5.9646 | 5.9646 | 0.0 | 84.02 Neigh | 0.42667 | 0.42667 | 0.42667 | 0.0 | 6.01 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 1.56 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.52013 | 0.52013 | 0.52013 | 0.0 | 7.33 Other | | 0.07738 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74172 ave 74172 max 74172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74172 Ave neighs/atom = 18.543 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907835231515, Press = 115.753242290871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 167.68562 167.68562 -4.0957937 -4.0957937 332.32279 332.32279 9567963.4 9567963.4 19.064958 19.064958 24000 168.6174 168.6174 -3.8056081 -3.8056081 333.56401 333.56401 11241904 11241904 16.239403 16.239403 Loop time of 4.63338 on 1 procs for 1000 steps with 4000 atoms Performance: 18.647 ns/day, 1.287 hours/ns, 215.825 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9651 | 3.9651 | 3.9651 | 0.0 | 85.58 Neigh | 0.27679 | 0.27679 | 0.27679 | 0.0 | 5.97 Comm | 0.037271 | 0.037271 | 0.037271 | 0.0 | 0.80 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.316 | 0.316 | 0.316 | 0.0 | 6.82 Other | | 0.03815 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 15.7425 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850595862005, Press = 110.60528600766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 168.6174 168.6174 -3.8056081 -3.8056081 333.56401 333.56401 11241904 11241904 16.239403 16.239403 25000 171.90459 171.90459 -3.0509462 -3.0509462 338.46334 338.46334 13213197 13213197 14.122235 14.122235 Loop time of 4.21176 on 1 procs for 1000 steps with 4000 atoms Performance: 20.514 ns/day, 1.170 hours/ns, 237.431 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5271 | 3.5271 | 3.5271 | 0.0 | 83.74 Neigh | 0.27505 | 0.27505 | 0.27505 | 0.0 | 6.53 Comm | 0.034886 | 0.034886 | 0.034886 | 0.0 | 0.83 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3404 | 0.3404 | 0.3404 | 0.0 | 8.08 Other | | 0.03431 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53500 ave 53500 max 53500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53500 Ave neighs/atom = 13.375 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885005303863, Press = 105.846285756303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 171.90459 171.90459 -3.0509462 -3.0509462 338.46334 338.46334 13213197 13213197 14.122235 14.122235 26000 170.69006 170.69006 -2.4770509 -2.4770509 335.00352 335.00352 15540062 15540062 11.935418 11.935418 Loop time of 3.72945 on 1 procs for 1000 steps with 4000 atoms Performance: 23.167 ns/day, 1.036 hours/ns, 268.136 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9185 | 2.9185 | 2.9185 | 0.0 | 78.25 Neigh | 0.27061 | 0.27061 | 0.27061 | 0.0 | 7.26 Comm | 0.076248 | 0.076248 | 0.076248 | 0.0 | 2.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.44237 | 0.44237 | 0.44237 | 0.0 | 11.86 Other | | 0.0217 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2507 ave 2507 max 2507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45642 ave 45642 max 45642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45642 Ave neighs/atom = 11.4105 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.952296935307, Press = 101.438037992056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 170.69006 170.69006 -2.4770509 -2.4770509 335.00352 335.00352 15540062 15540062 11.935418 11.935418 27000 165.78699 165.78699 -2.3281855 -2.3281855 325.2302 325.2302 18255535 18255535 9.7471009 9.7471009 Loop time of 3.05581 on 1 procs for 1000 steps with 4000 atoms Performance: 28.274 ns/day, 0.849 hours/ns, 327.245 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3523 | 2.3523 | 2.3523 | 0.0 | 76.98 Neigh | 0.24742 | 0.24742 | 0.24742 | 0.0 | 8.10 Comm | 0.031687 | 0.031687 | 0.031687 | 0.0 | 1.04 Output | 0.012096 | 0.012096 | 0.012096 | 0.0 | 0.40 Modify | 0.37794 | 0.37794 | 0.37794 | 0.0 | 12.37 Other | | 0.03433 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38702 ave 38702 max 38702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38702 Ave neighs/atom = 9.6755 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905092300924, Press = 97.3386366348525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.07 | 25.07 | 25.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 165.78699 165.78699 -2.3281855 -2.3281855 325.2302 325.2302 18255535 18255535 9.7471009 9.7471009 28000 171.62575 171.62575 -1.885152 -1.885152 335.66861 335.66861 21437758 21437758 8.6840769 8.6840769 Loop time of 3.39306 on 1 procs for 1000 steps with 4000 atoms Performance: 25.464 ns/day, 0.943 hours/ns, 294.719 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7069 | 2.7069 | 2.7069 | 0.0 | 79.78 Neigh | 0.25731 | 0.25731 | 0.25731 | 0.0 | 7.58 Comm | 0.043578 | 0.043578 | 0.043578 | 0.0 | 1.28 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.35171 | 0.35171 | 0.35171 | 0.0 | 10.37 Other | | 0.03352 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33152 ave 33152 max 33152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33152 Ave neighs/atom = 8.288 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894070539059, Press = 93.5253212964333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 171.62575 171.62575 -1.885152 -1.885152 335.66861 335.66861 21437758 21437758 8.6840769 8.6840769 29000 170.85823 170.85823 -1.7512725 -1.7512725 333.92478 333.92478 25172105 25172105 7.2380451 7.2380451 Loop time of 2.77496 on 1 procs for 1000 steps with 4000 atoms Performance: 31.136 ns/day, 0.771 hours/ns, 360.366 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1872 | 2.1872 | 2.1872 | 0.0 | 78.82 Neigh | 0.17493 | 0.17493 | 0.17493 | 0.0 | 6.30 Comm | 0.028749 | 0.028749 | 0.028749 | 0.0 | 1.04 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.36426 | 0.36426 | 0.36426 | 0.0 | 13.13 Other | | 0.01979 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2086 ave 2086 max 2086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28370 ave 28370 max 28370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28370 Ave neighs/atom = 7.0925 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897683033563, Press = 89.971771685844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.1 | 25.1 | 25.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 170.85823 170.85823 -1.7512725 -1.7512725 333.92478 333.92478 25172105 25172105 7.2380451 7.2380451 30000 169.56052 169.56052 -1.677933 -1.677933 331.27239 331.27239 29540104 29540104 6.1305548 6.1305548 Loop time of 3.01512 on 1 procs for 1000 steps with 4000 atoms Performance: 28.656 ns/day, 0.838 hours/ns, 331.662 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2204 | 2.2204 | 2.2204 | 0.0 | 73.64 Neigh | 0.2661 | 0.2661 | 0.2661 | 0.0 | 8.83 Comm | 0.054504 | 0.054504 | 0.054504 | 0.0 | 1.81 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.44009 | 0.44009 | 0.44009 | 0.0 | 14.60 Other | | 0.03394 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1952 ave 1952 max 1952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24188 ave 24188 max 24188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24188 Ave neighs/atom = 6.047 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916068545159, Press = 86.6544397492726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.12 | 25.12 | 25.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 169.56052 169.56052 -1.677933 -1.677933 331.27239 331.27239 29540104 29540104 6.1305548 6.1305548 31000 171.30356 171.30356 -1.3131149 -1.3131149 333.93866 333.93866 34657400 34657400 5.3264458 5.3264458 Loop time of 2.52224 on 1 procs for 1000 steps with 4000 atoms Performance: 34.255 ns/day, 0.701 hours/ns, 396.473 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8886 | 1.8886 | 1.8886 | 0.0 | 74.88 Neigh | 0.17307 | 0.17307 | 0.17307 | 0.0 | 6.86 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 1.06 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41427 | 0.41427 | 0.41427 | 0.0 | 16.42 Other | | 0.01961 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20778 ave 20778 max 20778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20778 Ave neighs/atom = 5.1945 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917517079409, Press = 83.5536348551585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.13 | 25.13 | 25.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.30356 171.30356 -1.3131149 -1.3131149 333.93866 333.93866 34657400 34657400 5.3264458 5.3264458 32000 175.61041 175.61041 -1.0152015 -1.0152015 341.69423 341.69423 40667471 40667471 4.6532751 4.6532751 Loop time of 2.25615 on 1 procs for 1000 steps with 4000 atoms Performance: 38.295 ns/day, 0.627 hours/ns, 443.233 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6405 | 1.6405 | 1.6405 | 0.0 | 72.71 Neigh | 0.15852 | 0.15852 | 0.15852 | 0.0 | 7.03 Comm | 0.043536 | 0.043536 | 0.043536 | 0.0 | 1.93 Output | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.05 Modify | 0.36494 | 0.36494 | 0.36494 | 0.0 | 16.18 Other | | 0.04761 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 4.411 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958514858251, Press = 80.6513287291435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.16 | 25.16 | 25.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 175.61041 175.61041 -1.0152015 -1.0152015 341.69423 341.69423 40667471 40667471 4.6532751 4.6532751 33000 170.72277 170.72277 -0.91454657 -0.91454657 332.04403 332.04403 47713052 47713052 3.8507945 3.8507945 Loop time of 1.85443 on 1 procs for 1000 steps with 4000 atoms Performance: 46.591 ns/day, 0.515 hours/ns, 539.248 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3372 | 1.3372 | 1.3372 | 0.0 | 72.11 Neigh | 0.17266 | 0.17266 | 0.17266 | 0.0 | 9.31 Comm | 0.036919 | 0.036919 | 0.036919 | 0.0 | 1.99 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2885 | 0.2885 | 0.2885 | 0.0 | 15.56 Other | | 0.01913 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15218 ave 15218 max 15218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15218 Ave neighs/atom = 3.8045 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986249132097, Press = 77.9299422341693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.2 | 25.2 | 25.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 170.72277 170.72277 -0.91454657 -0.91454657 332.04403 332.04403 47713052 47713052 3.8507945 3.8507945 34000 168.22545 168.22545 -0.78895434 -0.78895434 326.96983 326.96983 55928802 55928802 3.2150932 3.2150932 Loop time of 1.80113 on 1 procs for 1000 steps with 4000 atoms Performance: 47.970 ns/day, 0.500 hours/ns, 555.208 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2558 | 1.2558 | 1.2558 | 0.0 | 69.72 Neigh | 0.15272 | 0.15272 | 0.15272 | 0.0 | 8.48 Comm | 0.036701 | 0.036701 | 0.036701 | 0.0 | 2.04 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33686 | 0.33686 | 0.33686 | 0.0 | 18.70 Other | | 0.019 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1564 ave 1564 max 1564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13080 ave 13080 max 13080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13080 Ave neighs/atom = 3.27 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958785491428, Press = 75.37379617648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.21 | 25.21 | 25.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 168.22545 168.22545 -0.78895434 -0.78895434 326.96983 326.96983 55928802 55928802 3.2150932 3.2150932 35000 170.24599 170.24599 -0.70900896 -0.70900896 330.72404 330.72404 65548217 65548217 2.7777485 2.7777485 Loop time of 2.14341 on 1 procs for 1000 steps with 4000 atoms Performance: 40.310 ns/day, 0.595 hours/ns, 466.546 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 67.93 Neigh | 0.20653 | 0.20653 | 0.20653 | 0.0 | 9.64 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 1.06 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.43936 | 0.43936 | 0.43936 | 0.0 | 20.50 Other | | 0.01866 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1463 ave 1463 max 1463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10938 ave 10938 max 10938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10938 Ave neighs/atom = 2.7345 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.931848452429, Press = 72.9704344203726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.25 | 25.25 | 25.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 170.24599 170.24599 -0.70900896 -0.70900896 330.72404 330.72404 65548217 65548217 2.7777485 2.7777485 36000 172.04025 172.04025 -0.53686211 -0.53686211 333.86213 333.86213 76793613 76793613 2.3989121 2.3989121 Loop time of 1.77373 on 1 procs for 1000 steps with 4000 atoms Performance: 48.711 ns/day, 0.493 hours/ns, 563.783 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 64.32 Neigh | 0.13157 | 0.13157 | 0.13157 | 0.0 | 7.42 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 1.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46291 | 0.46291 | 0.46291 | 0.0 | 26.10 Other | | 0.0171 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1382 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 2.337 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925945564777, Press = 70.7073147115789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.3 | 25.3 | 25.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.04025 172.04025 -0.53686211 -0.53686211 333.86213 333.86213 76793613 76793613 2.3989121 2.3989121 37000 172.8465 172.8465 -0.52791259 -0.52791259 335.40455 335.40455 89958479 89958479 2.0557594 2.0557594 Loop time of 1.62575 on 1 procs for 1000 steps with 4000 atoms Performance: 53.145 ns/day, 0.452 hours/ns, 615.099 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 64.70 Neigh | 0.17167 | 0.17167 | 0.17167 | 0.0 | 10.56 Comm | 0.033092 | 0.033092 | 0.033092 | 0.0 | 2.04 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.33735 | 0.33735 | 0.33735 | 0.0 | 20.75 Other | | 0.03179 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7880 ave 7880 max 7880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7880 Ave neighs/atom = 1.97 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935406988561, Press = 68.5734377826554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.34 | 25.34 | 25.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 172.8465 172.8465 -0.52791259 -0.52791259 335.40455 335.40455 89958479 89958479 2.0557594 2.0557594 38000 173.50537 173.50537 -0.40684744 -0.40684744 336.44498 336.44498 1.0537333e+08 1.0537333e+08 1.7606896 1.7606896 Loop time of 1.35315 on 1 procs for 1000 steps with 4000 atoms Performance: 63.851 ns/day, 0.376 hours/ns, 739.017 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78766 | 0.78766 | 0.78766 | 0.0 | 58.21 Neigh | 0.15318 | 0.15318 | 0.15318 | 0.0 | 11.32 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 1.52 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.348 | 0.348 | 0.348 | 0.0 | 25.72 Other | | 0.04365 | | | 3.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6698 ave 6698 max 6698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6698 Ave neighs/atom = 1.6745 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.9476480859, Press = 66.5588681927138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.42 | 25.42 | 25.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 173.50537 173.50537 -0.40684744 -0.40684744 336.44498 336.44498 1.0537333e+08 1.0537333e+08 1.7606896 1.7606896 39000 170.99029 170.99029 -0.26543166 -0.26543166 331.30581 331.30581 1.2336998e+08 1.2336998e+08 1.4875239 1.4875239 Loop time of 1.34453 on 1 procs for 1000 steps with 4000 atoms Performance: 64.260 ns/day, 0.373 hours/ns, 743.754 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79238 | 0.79238 | 0.79238 | 0.0 | 58.93 Neigh | 0.17267 | 0.17267 | 0.17267 | 0.0 | 12.84 Comm | 0.036321 | 0.036321 | 0.036321 | 0.0 | 2.70 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.32604 | 0.32604 | 0.32604 | 0.0 | 24.25 Other | | 0.01703 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1153 ave 1153 max 1153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5572 ave 5572 max 5572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5572 Ave neighs/atom = 1.393 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.951268010124, Press = 64.6542589865501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.48 | 25.48 | 25.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 170.99029 170.99029 -0.26543166 -0.26543166 331.30581 331.30581 1.2336998e+08 1.2336998e+08 1.4875239 1.4875239 40000 171.29193 171.29193 -0.31269068 -0.31269068 331.98078 331.98078 1.4441468e+08 1.4441468e+08 1.2682373 1.2682373 Loop time of 1.54828 on 1 procs for 1000 steps with 4000 atoms Performance: 55.804 ns/day, 0.430 hours/ns, 645.879 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93143 | 0.93143 | 0.93143 | 0.0 | 60.16 Neigh | 0.18919 | 0.18919 | 0.18919 | 0.0 | 12.22 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 1.31 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3904 | 0.3904 | 0.3904 | 0.0 | 25.21 Other | | 0.01698 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4888 Ave neighs/atom = 1.222 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 144414677.649315 A^3 has become larger than 144221835.764993 A^3. Aborting calculation. Total wall time: 0:21:16