# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.229680836200714*${_u_distance} variable latticeconst_converted equal 4.229680836200714*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22968083620071 Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000782013 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 75669.8359948081 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75669.8359948081*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75669.8359948081 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 27.692085 27.692085 -103.16402 -103.16402 253.15 253.15 75669.836 75669.836 1847.0997 1847.0997 1000 103.11628 103.11628 -27.766253 -27.766253 253.20113 253.20113 111702.67 111702.67 3698.3697 3698.3697 Loop time of 60.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.812 hours/ns, 16.523 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.569 | 58.569 | 58.569 | 0.0 | 96.77 Neigh | 1.4942 | 1.4942 | 1.4942 | 0.0 | 2.47 Comm | 0.17241 | 0.17241 | 0.17241 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25934 | 0.25934 | 0.25934 | 0.0 | 0.43 Other | | 0.0284 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10571 ave 10571 max 10571 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: 1.28572e+06 ave 1.28572e+06 max 1.28572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1285720 Ave neighs/atom = 321.43 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 103.11628 103.11628 -27.766253 -27.766253 253.20113 253.20113 111702.67 111702.67 3698.3697 3698.3697 2000 106.09927 106.09927 -24.649362 -24.649362 252.9421 252.9421 151725.32 151725.32 1881.037 1881.037 Loop time of 43.4598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.072 hours/ns, 23.010 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.037 | 42.037 | 42.037 | 0.0 | 96.73 Neigh | 1.0199 | 1.0199 | 1.0199 | 0.0 | 2.35 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 0.27 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.26017 | 0.26017 | 0.26017 | 0.0 | 0.60 Other | | 0.02656 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9188 ave 9188 max 9188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956896 ave 956896 max 956896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956896 Ave neighs/atom = 239.224 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 106.09927 106.09927 -24.649362 -24.649362 252.9421 252.9421 151725.32 151725.32 1881.037 1881.037 3000 112.65255 112.65255 -19.995467 -19.995467 256.61658 256.61658 194972.42 194972.42 1222.8861 1222.8861 Loop time of 29.9185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.888 ns/day, 8.311 hours/ns, 33.424 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.589 | 28.589 | 28.589 | 0.0 | 95.56 Neigh | 0.88098 | 0.88098 | 0.88098 | 0.0 | 2.94 Comm | 0.09362 | 0.09362 | 0.09362 | 0.0 | 0.31 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.32946 | 0.32946 | 0.32946 | 0.0 | 1.10 Other | | 0.02493 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8337 ave 8337 max 8337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 744386 ave 744386 max 744386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744386 Ave neighs/atom = 186.096 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 112.65255 112.65255 -19.995467 -19.995467 256.61658 256.61658 194972.42 194972.42 1222.8861 1222.8861 4000 113.93809 113.93809 -17.120199 -17.120199 253.54114 253.54114 243329.86 243329.86 823.31716 823.31716 Loop time of 25.403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.401 ns/day, 7.056 hours/ns, 39.365 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.234 | 24.234 | 24.234 | 0.0 | 95.40 Neigh | 0.75028 | 0.75028 | 0.75028 | 0.0 | 2.95 Comm | 0.14081 | 0.14081 | 0.14081 | 0.0 | 0.55 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25384 | 0.25384 | 0.25384 | 0.0 | 1.00 Other | | 0.02427 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7383 ave 7383 max 7383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589214 ave 589214 max 589214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589214 Ave neighs/atom = 147.304 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 113.93809 113.93809 -17.120199 -17.120199 253.54114 253.54114 243329.86 243329.86 823.31716 823.31716 5000 114.91983 114.91983 -14.634364 -14.634364 250.63138 250.63138 299204.48 299204.48 602.3943 602.3943 Loop time of 24.4702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.531 ns/day, 6.797 hours/ns, 40.866 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.176 | 23.176 | 23.176 | 0.0 | 94.71 Neigh | 0.72712 | 0.72712 | 0.72712 | 0.0 | 2.97 Comm | 0.18119 | 0.18119 | 0.18119 | 0.0 | 0.74 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34727 | 0.34727 | 0.34727 | 0.0 | 1.42 Other | | 0.03832 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6745 ave 6745 max 6745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480018 ave 480018 max 480018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480018 Ave neighs/atom = 120.004 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.669919676361, Press = 617.510723202287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 114.91983 114.91983 -14.634364 -14.634364 250.63138 250.63138 299204.48 299204.48 602.3943 602.3943 6000 119.03868 119.03868 -11.537162 -11.537162 252.60782 252.60782 363515.69 363515.69 478.7205 478.7205 Loop time of 17.3312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.985 ns/day, 4.814 hours/ns, 57.699 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.392 | 16.392 | 16.392 | 0.0 | 94.58 Neigh | 0.55297 | 0.55297 | 0.55297 | 0.0 | 3.19 Comm | 0.061999 | 0.061999 | 0.061999 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28343 | 0.28343 | 0.28343 | 0.0 | 1.64 Other | | 0.04082 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395356 ave 395356 max 395356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395356 Ave neighs/atom = 98.839 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.85817853629, Press = 547.917035437472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 119.03868 119.03868 -11.537162 -11.537162 252.60782 252.60782 363515.69 363515.69 478.7205 478.7205 7000 122.38514 122.38514 -9.6450706 -9.6450706 255.4214 255.4214 439028.07 439028.07 384.77228 384.77228 Loop time of 13.2855 on 1 procs for 1000 steps with 4000 atoms Performance: 6.503 ns/day, 3.690 hours/ns, 75.270 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.429 | 12.429 | 12.429 | 0.0 | 93.55 Neigh | 0.45943 | 0.45943 | 0.45943 | 0.0 | 3.46 Comm | 0.070488 | 0.070488 | 0.070488 | 0.0 | 0.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.30355 | 0.30355 | 0.30355 | 0.0 | 2.28 Other | | 0.02284 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693 ave 5693 max 5693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327352 ave 327352 max 327352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327352 Ave neighs/atom = 81.838 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.008519713285, Press = 490.785969179014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 122.38514 122.38514 -9.6450706 -9.6450706 255.4214 255.4214 439028.07 439028.07 384.77228 384.77228 8000 123.02168 123.02168 -8.5197397 -8.5197397 254.4758 254.4758 526872.04 526872.04 298.59229 298.59229 Loop time of 11.2907 on 1 procs for 1000 steps with 4000 atoms Performance: 7.652 ns/day, 3.136 hours/ns, 88.569 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 92.98 Neigh | 0.39815 | 0.39815 | 0.39815 | 0.0 | 3.53 Comm | 0.078179 | 0.078179 | 0.078179 | 0.0 | 0.69 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.2948 | 0.2948 | 0.2948 | 0.0 | 2.61 Other | | 0.02197 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5261 ave 5261 max 5261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272898 ave 272898 max 272898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272898 Ave neighs/atom = 68.2245 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.092743906048, Press = 441.587581730466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 123.02168 123.02168 -8.5197397 -8.5197397 254.4758 254.4758 526872.04 526872.04 298.59229 298.59229 9000 124.49159 124.49159 -7.3810405 -7.3810405 255.11654 255.11654 629530.62 629530.62 243.40266 243.40266 Loop time of 14.3964 on 1 procs for 1000 steps with 4000 atoms Performance: 6.002 ns/day, 3.999 hours/ns, 69.462 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.195 | 13.195 | 13.195 | 0.0 | 91.66 Neigh | 0.58194 | 0.58194 | 0.58194 | 0.0 | 4.04 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.78 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44038 | 0.44038 | 0.44038 | 0.0 | 3.06 Other | | 0.06599 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4912 ave 4912 max 4912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229130 ave 229130 max 229130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229130 Ave neighs/atom = 57.2825 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.083714848055, Press = 400.719694870938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 124.49159 124.49159 -7.3810405 -7.3810405 255.11654 255.11654 629530.62 629530.62 243.40266 243.40266 10000 124.00686 124.00686 -5.887422 -5.887422 251.2893 251.2893 750169.15 750169.15 203.35701 203.35701 Loop time of 13.2266 on 1 procs for 1000 steps with 4000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.605 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.096 | 12.096 | 12.096 | 0.0 | 91.45 Neigh | 0.50149 | 0.50149 | 0.50149 | 0.0 | 3.79 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 0.84 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.49415 | 0.49415 | 0.49415 | 0.0 | 3.74 Other | | 0.02312 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4562 ave 4562 max 4562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192202 ave 192202 max 192202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192202 Ave neighs/atom = 48.0505 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.068840220878, Press = 366.294004999294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 124.00686 124.00686 -5.887422 -5.887422 251.2893 251.2893 750169.15 750169.15 203.35701 203.35701 11000 124.18996 124.18996 -5.181847 -5.181847 250.27854 250.27854 892406.9 892406.9 166.40814 166.40814 Loop time of 8.96564 on 1 procs for 1000 steps with 4000 atoms Performance: 9.637 ns/day, 2.490 hours/ns, 111.537 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2581 | 8.2581 | 8.2581 | 0.0 | 92.11 Neigh | 0.35405 | 0.35405 | 0.35405 | 0.0 | 3.95 Comm | 0.057175 | 0.057175 | 0.057175 | 0.0 | 0.64 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25668 | 0.25668 | 0.25668 | 0.0 | 2.86 Other | | 0.0396 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160624 ave 160624 max 160624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160624 Ave neighs/atom = 40.156 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.137727184396, Press = 336.90494741331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 124.18996 124.18996 -5.181847 -5.181847 250.27854 250.27854 892406.9 892406.9 166.40814 166.40814 12000 126.39333 126.39333 -4.1414814 -4.1414814 252.52845 252.52845 1057738.3 1057738.3 139.06881 139.06881 Loop time of 8.11662 on 1 procs for 1000 steps with 4000 atoms Performance: 10.645 ns/day, 2.255 hours/ns, 123.204 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3421 | 7.3421 | 7.3421 | 0.0 | 90.46 Neigh | 0.33197 | 0.33197 | 0.33197 | 0.0 | 4.09 Comm | 0.05977 | 0.05977 | 0.05977 | 0.0 | 0.74 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33343 | 0.33343 | 0.33343 | 0.0 | 4.11 Other | | 0.04931 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3920 ave 3920 max 3920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136084 ave 136084 max 136084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136084 Ave neighs/atom = 34.021 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967555438161, Press = 311.063549048556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 126.39333 126.39333 -4.1414814 -4.1414814 252.52845 252.52845 1057738.3 1057738.3 139.06881 139.06881 13000 129.76763 129.76763 -3.5695176 -3.5695176 257.94975 257.94975 1252652.4 1252652.4 118.49955 118.49955 Loop time of 5.35638 on 1 procs for 1000 steps with 4000 atoms Performance: 16.130 ns/day, 1.488 hours/ns, 186.693 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7703 | 4.7703 | 4.7703 | 0.0 | 89.06 Neigh | 0.22983 | 0.22983 | 0.22983 | 0.0 | 4.29 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 0.72 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29754 | 0.29754 | 0.29754 | 0.0 | 5.55 Other | | 0.02024 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113958 ave 113958 max 113958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113958 Ave neighs/atom = 28.4895 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.988385472656, Press = 288.549410143963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 129.76763 129.76763 -3.5695176 -3.5695176 257.94975 257.94975 1252652.4 1252652.4 118.49955 118.49955 14000 126.86286 126.86286 -2.8790781 -2.8790781 250.99458 250.99458 1481650.5 1481650.5 97.880917 97.880917 Loop time of 4.80754 on 1 procs for 1000 steps with 4000 atoms Performance: 17.972 ns/day, 1.335 hours/ns, 208.007 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2272 | 4.2272 | 4.2272 | 0.0 | 87.93 Neigh | 0.21463 | 0.21463 | 0.21463 | 0.0 | 4.46 Comm | 0.05151 | 0.05151 | 0.05151 | 0.0 | 1.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29347 | 0.29347 | 0.29347 | 0.0 | 6.10 Other | | 0.02065 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96736 ave 96736 max 96736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96736 Ave neighs/atom = 24.184 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.031824822303, Press = 268.70724152982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 126.86286 126.86286 -2.8790781 -2.8790781 250.99458 250.99458 1481650.5 1481650.5 97.880917 97.880917 15000 124.64626 124.64626 -2.576254 -2.576254 246.12057 246.12057 1749341.3 1749341.3 80.022255 80.022255 Loop time of 3.64787 on 1 procs for 1000 steps with 4000 atoms Performance: 23.685 ns/day, 1.013 hours/ns, 274.133 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1188 | 3.1188 | 3.1188 | 0.0 | 85.50 Neigh | 0.22527 | 0.22527 | 0.22527 | 0.0 | 6.18 Comm | 0.047946 | 0.047946 | 0.047946 | 0.0 | 1.31 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.23615 | 0.23615 | 0.23615 | 0.0 | 6.47 Other | | 0.01963 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81470 ave 81470 max 81470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81470 Ave neighs/atom = 20.3675 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.966168897767, Press = 251.033968658663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 124.64626 124.64626 -2.576254 -2.576254 246.12057 246.12057 1749341.3 1749341.3 80.022255 80.022255 16000 125.51651 125.51651 -2.1909883 -2.1909883 247.05882 247.05882 2063066.8 2063066.8 67.911937 67.911937 Loop time of 3.39763 on 1 procs for 1000 steps with 4000 atoms Performance: 25.429 ns/day, 0.944 hours/ns, 294.323 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8676 | 2.8676 | 2.8676 | 0.0 | 84.40 Neigh | 0.19341 | 0.19341 | 0.19341 | 0.0 | 5.69 Comm | 0.032203 | 0.032203 | 0.032203 | 0.0 | 0.95 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28564 | 0.28564 | 0.28564 | 0.0 | 8.41 Other | | 0.01877 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2911 ave 2911 max 2911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69716 ave 69716 max 69716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69716 Ave neighs/atom = 17.429 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.997146012611, Press = 235.263964619231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 125.51651 125.51651 -2.1909883 -2.1909883 247.05882 247.05882 2063066.8 2063066.8 67.911937 67.911937 17000 129.26223 129.26223 -1.9421324 -1.9421324 253.82374 253.82374 2430737.3 2430737.3 58.081353 58.081353 Loop time of 3.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 26.758 ns/day, 0.897 hours/ns, 309.703 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6723 | 2.6723 | 2.6723 | 0.0 | 82.76 Neigh | 0.19581 | 0.19581 | 0.19581 | 0.0 | 6.06 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 0.95 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29729 | 0.29729 | 0.29729 | 0.0 | 9.21 Other | | 0.03283 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58894 ave 58894 max 58894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58894 Ave neighs/atom = 14.7235 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.93765416158, Press = 221.123192888794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.26223 129.26223 -1.9421324 -1.9421324 253.82374 253.82374 2430737.3 2430737.3 58.081353 58.081353 18000 129.57852 129.57852 -1.5600789 -1.5600789 253.6965 253.6965 2860802.1 2860802.1 50.086564 50.086564 Loop time of 2.55087 on 1 procs for 1000 steps with 4000 atoms Performance: 33.871 ns/day, 0.709 hours/ns, 392.023 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0689 | 2.0689 | 2.0689 | 0.0 | 81.11 Neigh | 0.16818 | 0.16818 | 0.16818 | 0.0 | 6.59 Comm | 0.059057 | 0.059057 | 0.059057 | 0.0 | 2.32 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23579 | 0.23579 | 0.23579 | 0.0 | 9.24 Other | | 0.01889 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2549 ave 2549 max 2549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50066 ave 50066 max 50066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50066 Ave neighs/atom = 12.5165 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863838381412, Press = 208.367166512298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 129.57852 129.57852 -1.5600789 -1.5600789 253.6965 253.6965 2860802.1 2860802.1 50.086564 50.086564 19000 131.24883 131.24883 -1.1862444 -1.1862444 256.20463 256.20463 3366236.2 3366236.2 43.194632 43.194632 Loop time of 2.61252 on 1 procs for 1000 steps with 4000 atoms Performance: 33.071 ns/day, 0.726 hours/ns, 382.772 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0983 | 2.0983 | 2.0983 | 0.0 | 80.32 Neigh | 0.16557 | 0.16557 | 0.16557 | 0.0 | 6.34 Comm | 0.051766 | 0.051766 | 0.051766 | 0.0 | 1.98 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25198 | 0.25198 | 0.25198 | 0.0 | 9.65 Other | | 0.04487 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2455 ave 2455 max 2455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42616 ave 42616 max 42616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42616 Ave neighs/atom = 10.654 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881173176052, Press = 196.853439687012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.2 | 13.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.24883 131.24883 -1.1862444 -1.1862444 256.20463 256.20463 3366236.2 3366236.2 43.194632 43.194632 20000 131.44405 131.44405 -1.0243555 -1.0243555 256.26912 256.26912 3959110.3 3959110.3 36.463264 36.463264 Loop time of 2.55532 on 1 procs for 1000 steps with 4000 atoms Performance: 33.812 ns/day, 0.710 hours/ns, 391.340 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.068 | 2.068 | 2.068 | 0.0 | 80.93 Neigh | 0.14867 | 0.14867 | 0.14867 | 0.0 | 5.82 Comm | 0.066923 | 0.066923 | 0.066923 | 0.0 | 2.62 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25307 | 0.25307 | 0.25307 | 0.0 | 9.90 Other | | 0.01858 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2294 ave 2294 max 2294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36278 ave 36278 max 36278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36278 Ave neighs/atom = 9.0695 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.892402412521, Press = 186.403732739485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 131.44405 131.44405 -1.0243555 -1.0243555 256.26912 256.26912 3959110.3 3959110.3 36.463264 36.463264 21000 128.69875 128.69875 -0.96696887 -0.96696887 250.84713 250.84713 4652943.4 4652943.4 30.10044 30.10044 Loop time of 1.6985 on 1 procs for 1000 steps with 4000 atoms Performance: 50.869 ns/day, 0.472 hours/ns, 588.756 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3212 | 1.3212 | 1.3212 | 0.0 | 77.78 Neigh | 0.099628 | 0.099628 | 0.099628 | 0.0 | 5.87 Comm | 0.025125 | 0.025125 | 0.025125 | 0.0 | 1.48 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 13.80 Other | | 0.01808 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31096 ave 31096 max 31096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31096 Ave neighs/atom = 7.774 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.890686477921, Press = 176.880190057923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 128.69875 128.69875 -0.96696887 -0.96696887 250.84713 250.84713 4652943.4 4652943.4 30.10044 30.10044 22000 128.90996 128.90996 -0.75469027 -0.75469027 250.84506 250.84506 5468128.9 5468128.9 25.600823 25.600823 Loop time of 1.79471 on 1 procs for 1000 steps with 4000 atoms Performance: 48.141 ns/day, 0.499 hours/ns, 557.193 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3488 | 1.3488 | 1.3488 | 0.0 | 75.15 Neigh | 0.12502 | 0.12502 | 0.12502 | 0.0 | 6.97 Comm | 0.037483 | 0.037483 | 0.037483 | 0.0 | 2.09 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26517 | 0.26517 | 0.26517 | 0.0 | 14.78 Other | | 0.01823 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2027 ave 2027 max 2027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26386 ave 26386 max 26386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26386 Ave neighs/atom = 6.5965 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.914913272259, Press = 168.187371524979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 128.90996 128.90996 -0.75469027 -0.75469027 250.84506 250.84506 5468128.9 5468128.9 25.600823 25.600823 23000 130.08134 130.08134 -0.69630859 -0.69630859 252.99824 252.99824 6417760.9 6417760.9 21.951363 21.951363 Loop time of 2.06485 on 1 procs for 1000 steps with 4000 atoms Performance: 41.843 ns/day, 0.574 hours/ns, 484.297 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6185 | 1.6185 | 1.6185 | 0.0 | 78.38 Neigh | 0.099612 | 0.099612 | 0.099612 | 0.0 | 4.82 Comm | 0.036162 | 0.036162 | 0.036162 | 0.0 | 1.75 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29224 | 0.29224 | 0.29224 | 0.0 | 14.15 Other | | 0.0183 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1900 ave 1900 max 1900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22528 ave 22528 max 22528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22528 Ave neighs/atom = 5.632 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.872766676534, Press = 160.211942177805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 130.08134 130.08134 -0.69630859 -0.69630859 252.99824 252.99824 6417760.9 6417760.9 21.951363 21.951363 24000 130.87792 130.87792 -0.66251667 -0.66251667 254.47389 254.47389 7529512.6 7529512.6 18.702761 18.702761 Loop time of 3.00438 on 1 procs for 1000 steps with 4000 atoms Performance: 28.758 ns/day, 0.835 hours/ns, 332.847 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2076 | 2.2076 | 2.2076 | 0.0 | 73.48 Neigh | 0.13521 | 0.13521 | 0.13521 | 0.0 | 4.50 Comm | 0.040649 | 0.040649 | 0.040649 | 0.0 | 1.35 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.56643 | 0.56643 | 0.56643 | 0.0 | 18.85 Other | | 0.05443 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1801 ave 1801 max 1801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19052 ave 19052 max 19052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19052 Ave neighs/atom = 4.763 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.886387950526, Press = 152.886497397481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 130.87792 130.87792 -0.66251667 -0.66251667 254.47389 254.47389 7529512.6 7529512.6 18.702761 18.702761 25000 131.29745 131.29745 -0.58297469 -0.58297469 255.13162 255.13162 8832470.2 8832470.2 15.999301 15.999301 Loop time of 3.48815 on 1 procs for 1000 steps with 4000 atoms Performance: 24.770 ns/day, 0.969 hours/ns, 286.685 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6194 | 2.6194 | 2.6194 | 0.0 | 75.09 Neigh | 0.18335 | 0.18335 | 0.18335 | 0.0 | 5.26 Comm | 0.079072 | 0.079072 | 0.079072 | 0.0 | 2.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.57027 | 0.57027 | 0.57027 | 0.0 | 16.35 Other | | 0.03605 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1717 ave 1717 max 1717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16354 ave 16354 max 16354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16354 Ave neighs/atom = 4.0885 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.905527325584, Press = 146.141446719415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 131.29745 131.29745 -0.58297469 -0.58297469 255.13162 255.13162 8832470.2 8832470.2 15.999301 15.999301 26000 128.55549 128.55549 -0.46214583 -0.46214583 249.59336 249.59336 10356321 10356321 13.31742 13.31742 Loop time of 2.35674 on 1 procs for 1000 steps with 4000 atoms Performance: 36.661 ns/day, 0.655 hours/ns, 424.314 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5386 | 1.5386 | 1.5386 | 0.0 | 65.29 Neigh | 0.23047 | 0.23047 | 0.23047 | 0.0 | 9.78 Comm | 0.053262 | 0.053262 | 0.053262 | 0.0 | 2.26 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.49742 | 0.49742 | 0.49742 | 0.0 | 21.11 Other | | 0.03694 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1619 ave 1619 max 1619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14028 ave 14028 max 14028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14028 Ave neighs/atom = 3.507 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92267901593, Press = 139.913934391079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 128.55549 128.55549 -0.46214583 -0.46214583 249.59336 249.59336 10356321 10356321 13.31742 13.31742 27000 130.70966 130.70966 -0.28053787 -0.28053787 253.40941 253.40941 12132588 12132588 11.695737 11.695737 Loop time of 1.94977 on 1 procs for 1000 steps with 4000 atoms Performance: 44.313 ns/day, 0.542 hours/ns, 512.882 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4084 | 1.4084 | 1.4084 | 0.0 | 72.23 Neigh | 0.13725 | 0.13725 | 0.13725 | 0.0 | 7.04 Comm | 0.040728 | 0.040728 | 0.040728 | 0.0 | 2.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.34462 | 0.34462 | 0.34462 | 0.0 | 17.68 Other | | 0.01871 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1497 ave 1497 max 1497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11948 ave 11948 max 11948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11948 Ave neighs/atom = 2.987 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.899464672935, Press = 134.149241993208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 130.70966 130.70966 -0.28053787 -0.28053787 253.40941 253.40941 12132588 12132588 11.695737 11.695737 28000 131.03124 131.03124 -0.32033177 -0.32033177 254.10852 254.10852 14215279 14215279 9.9180784 9.9180784 Loop time of 1.35074 on 1 procs for 1000 steps with 4000 atoms Performance: 63.965 ns/day, 0.375 hours/ns, 740.335 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8842 | 0.8842 | 0.8842 | 0.0 | 65.46 Neigh | 0.11346 | 0.11346 | 0.11346 | 0.0 | 8.40 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 1.40 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31738 | 0.31738 | 0.31738 | 0.0 | 23.50 Other | | 0.01678 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1405 ave 1405 max 1405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10204 ave 10204 max 10204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10204 Ave neighs/atom = 2.551 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.908219869512, Press = 128.805577426938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 131.03124 131.03124 -0.32033177 -0.32033177 254.10852 254.10852 14215279 14215279 9.9180784 9.9180784 29000 131.63467 131.63467 -0.30516963 -0.30516963 255.24657 255.24657 16652664 16652664 8.4772535 8.4772535 Loop time of 1.01737 on 1 procs for 1000 steps with 4000 atoms Performance: 84.924 ns/day, 0.283 hours/ns, 982.922 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67782 | 0.67782 | 0.67782 | 0.0 | 66.62 Neigh | 0.072835 | 0.072835 | 0.072835 | 0.0 | 7.16 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 1.85 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23082 | 0.23082 | 0.23082 | 0.0 | 22.69 Other | | 0.01707 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8712 Ave neighs/atom = 2.178 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.953004289672, Press = 123.840819280118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.46 | 13.46 | 13.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 131.63467 131.63467 -0.30516963 -0.30516963 255.24657 255.24657 16652664 16652664 8.4772535 8.4772535 30000 133.53714 133.53714 -0.23429046 -0.23429046 258.7899 258.7899 19489451 19489451 7.3453196 7.3453196 Loop time of 1.06469 on 1 procs for 1000 steps with 4000 atoms Performance: 81.150 ns/day, 0.296 hours/ns, 939.240 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70806 | 0.70806 | 0.70806 | 0.0 | 66.50 Neigh | 0.0844 | 0.0844 | 0.0844 | 0.0 | 7.93 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 1.72 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2367 | 0.2367 | 0.2367 | 0.0 | 22.23 Other | | 0.01717 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7408 ave 7408 max 7408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7408 Ave neighs/atom = 1.852 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.947758329195, Press = 119.216532541355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 133.53714 133.53714 -0.23429046 -0.23429046 258.7899 258.7899 19489451 19489451 7.3453196 7.3453196 31000 129.57768 129.57768 -0.20108411 -0.20108411 251.06583 251.06583 22814398 22814398 6.0882663 6.0882663 Loop time of 1.04688 on 1 procs for 1000 steps with 4000 atoms Performance: 82.531 ns/day, 0.291 hours/ns, 955.215 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67662 | 0.67662 | 0.67662 | 0.0 | 64.63 Neigh | 0.085347 | 0.085347 | 0.085347 | 0.0 | 8.15 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 1.71 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.24931 | 0.24931 | 0.24931 | 0.0 | 23.81 Other | | 0.01768 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1216 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6458 ave 6458 max 6458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6458 Ave neighs/atom = 1.6145 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961377584206, Press = 114.903977415903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.56 | 13.56 | 13.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 129.57768 129.57768 -0.20108411 -0.20108411 251.06583 251.06583 22814398 22814398 6.0882663 6.0882663 32000 130.91297 130.91297 -0.13524474 -0.13524474 253.52166 253.52166 26689471 26689471 5.2715408 5.2715408 Loop time of 1.05552 on 1 procs for 1000 steps with 4000 atoms Performance: 81.856 ns/day, 0.293 hours/ns, 947.404 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67561 | 0.67561 | 0.67561 | 0.0 | 64.01 Neigh | 0.080929 | 0.080929 | 0.080929 | 0.0 | 7.67 Comm | 0.017584 | 0.017584 | 0.017584 | 0.0 | 1.67 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26365 | 0.26365 | 0.26365 | 0.0 | 24.98 Other | | 0.01769 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1153 ave 1153 max 1153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5372 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5372 Ave neighs/atom = 1.343 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.965714991407, Press = 110.87359619128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 130.91297 130.91297 -0.13524474 -0.13524474 253.52166 253.52166 26689471 26689471 5.2715408 5.2715408 33000 130.65045 130.65045 -0.15908485 -0.15908485 253.05991 253.05991 31207166 31207166 4.4844891 4.4844891 Loop time of 1.09764 on 1 procs for 1000 steps with 4000 atoms Performance: 78.715 ns/day, 0.305 hours/ns, 911.049 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69825 | 0.69825 | 0.69825 | 0.0 | 63.61 Neigh | 0.08162 | 0.08162 | 0.08162 | 0.0 | 7.44 Comm | 0.016823 | 0.016823 | 0.016823 | 0.0 | 1.53 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28075 | 0.28075 | 0.28075 | 0.0 | 25.58 Other | | 0.02014 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1089 ave 1089 max 1089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4478 Ave neighs/atom = 1.1195 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929137501892, Press = 107.100019987904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 130.65045 130.65045 -0.15908485 -0.15908485 253.05991 253.05991 31207166 31207166 4.4844891 4.4844891 34000 132.18458 132.18458 -0.1551279 -0.1551279 256.02014 256.02014 36490335 36490335 3.874692 3.874692 Loop time of 0.886558 on 1 procs for 1000 steps with 4000 atoms Performance: 97.456 ns/day, 0.246 hours/ns, 1127.958 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52426 | 0.52426 | 0.52426 | 0.0 | 59.13 Neigh | 0.075622 | 0.075622 | 0.075622 | 0.0 | 8.53 Comm | 0.015727 | 0.015727 | 0.015727 | 0.0 | 1.77 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.25424 | 0.25424 | 0.25424 | 0.0 | 28.68 Other | | 0.01666 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3874 ave 3874 max 3874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3874 Ave neighs/atom = 0.9685 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92370270341, Press = 103.56216347588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 132.18458 132.18458 -0.1551279 -0.1551279 256.02014 256.02014 36490335 36490335 3.874692 3.874692 35000 128.00071 128.00071 -0.10451938 -0.10451938 247.82826 247.82826 42661689 42661689 3.2075105 3.2075105 Loop time of 0.869313 on 1 procs for 1000 steps with 4000 atoms Performance: 99.389 ns/day, 0.241 hours/ns, 1150.334 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48364 | 0.48364 | 0.48364 | 0.0 | 55.63 Neigh | 0.099255 | 0.099255 | 0.099255 | 0.0 | 11.42 Comm | 0.015745 | 0.015745 | 0.015745 | 0.0 | 1.81 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.24597 | 0.24597 | 0.24597 | 0.0 | 28.29 Other | | 0.02466 | | | 2.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 989 ave 989 max 989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3318 Ave neighs/atom = 0.8295 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.937123806741, Press = 100.239489334574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 128.00071 128.00071 -0.10451938 -0.10451938 247.82826 247.82826 42661689 42661689 3.2075105 3.2075105 36000 125.8742 125.8742 -0.064807616 -0.064807616 243.63756 243.63756 49827882 49827882 2.7085709 2.7085709 Loop time of 0.980558 on 1 procs for 1000 steps with 4000 atoms Performance: 88.113 ns/day, 0.272 hours/ns, 1019.828 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54497 | 0.54497 | 0.54497 | 0.0 | 55.58 Neigh | 0.098176 | 0.098176 | 0.098176 | 0.0 | 10.01 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 1.99 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30053 | 0.30053 | 0.30053 | 0.0 | 30.65 Other | | 0.01728 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2796 ave 2796 max 2796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796 Ave neighs/atom = 0.699 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.887586715424, Press = 97.1133123312579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 125.8742 125.8742 -0.064807616 -0.064807616 243.63756 243.63756 49827882 49827882 2.7085709 2.7085709 37000 129.87023 129.87023 -0.047794753 -0.047794753 251.33522 251.33522 58196498 58196498 2.387752 2.387752 Loop time of 0.833106 on 1 procs for 1000 steps with 4000 atoms Performance: 103.708 ns/day, 0.231 hours/ns, 1200.327 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45128 | 0.45128 | 0.45128 | 0.0 | 54.17 Neigh | 0.090725 | 0.090725 | 0.090725 | 0.0 | 10.89 Comm | 0.014532 | 0.014532 | 0.014532 | 0.0 | 1.74 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.26071 | 0.26071 | 0.26071 | 0.0 | 31.29 Other | | 0.01579 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 897 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2372 ave 2372 max 2372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2372 Ave neighs/atom = 0.593 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.862610156253, Press = 94.1686907870286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 129.87023 129.87023 -0.047794753 -0.047794753 251.33522 251.33522 58196498 58196498 2.387752 2.387752 38000 130.80158 130.80158 -0.062633405 -0.062633405 253.1657 253.1657 67987001 67987001 2.0572966 2.0572966 Loop time of 0.806979 on 1 procs for 1000 steps with 4000 atoms Performance: 107.066 ns/day, 0.224 hours/ns, 1239.190 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45782 | 0.45782 | 0.45782 | 0.0 | 56.73 Neigh | 0.088928 | 0.088928 | 0.088928 | 0.0 | 11.02 Comm | 0.013558 | 0.013558 | 0.013558 | 0.0 | 1.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.23207 | 0.23207 | 0.23207 | 0.0 | 28.76 Other | | 0.01456 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2000 Ave neighs/atom = 0.5 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.875207076873, Press = 91.3909504902244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.80158 130.80158 -0.062633405 -0.062633405 253.1657 253.1657 67987001 67987001 2.0572966 2.0572966 39000 130.28353 130.28353 -0.044991598 -0.044991598 252.12936 252.12936 79376050 79376050 1.755926 1.755926 Loop time of 1.38916 on 1 procs for 1000 steps with 4000 atoms Performance: 62.196 ns/day, 0.386 hours/ns, 719.862 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75143 | 0.75143 | 0.75143 | 0.0 | 54.09 Neigh | 0.1572 | 0.1572 | 0.1572 | 0.0 | 11.32 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 1.36 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.43625 | 0.43625 | 0.43625 | 0.0 | 31.40 Other | | 0.02529 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1754 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754 Ave neighs/atom = 0.4385 Neighbor list builds = 42 Dangerous builds = 0 if "${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 79376050.4022607 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation. Total wall time: 0:05:28