LAMMPS (2 Jun 2022) ################################################################### # Input file for simulating (rigid) CO2 using the EPM-2 force field # #------------------------ # Global model settings #------------------------ units real atom_style full boundary p p p pair_style lj/cut/coul/long 14 kspace_style ewald 1e-6 # ewald is slower than ppm pair_modify mix arithmetic tail yes bond_style harmonic angle_style harmonic #------------------------ # Constants and variables #------------------------ variable Temp equal 323 variable Pres equal 98.69 variable spacing index 5.0 # [Ang] - lattice spaing variable Ninve equal 500 # Nve initialize variable Npnve equal 1000 # Nve production variable Ninvt equal 500 # Nvt initialize variable Npnvt equal 1000 # Nvt production variable Ninpt equal 500 # Npt initialize variable Npnpt equal 1000 # Npt production variable Nf equal 50 # rate of outputting to the log file variable boxEdgex index 15.0 # [ang] - box dimensions along x variable boxEdgey index 15.0 # [ang] - box dimensions along y variable boxEdgez index 15.0 # [ang] - box dimensions along z #--------------------------------------------- # Box, start molecules on simple cubic lattice #--------------------------------------------- lattice sc ${spacing} lattice sc 5.0 Lattice spacing in x,y,z = 5 5 5 region box block 0 ${boxEdgex} 0 ${boxEdgey} 0 ${boxEdgez} units box region box block 0 15.0 0 ${boxEdgey} 0 ${boxEdgez} units box region box block 0 15.0 0 15.0 0 ${boxEdgez} units box region box block 0 15.0 0 15.0 0 15.0 units box create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 Created orthogonal box = (0 0 0) to (15 15 15) 1 by 2 by 2 MPI processor grid molecule co2mol CO2.txt Read molecule template co2mol: 1 molecules 0 fragments 3 atoms with max type 2 2 bonds with max type 1 1 angles with max type 1 0 dihedrals with max type 0 0 impropers with max type 0 create_atoms 0 box mol co2mol 464563 units box Created 81 atoms using box units in orthogonal box = (0 0 0) to (15 15 15) create_atoms CPU = 0.001 seconds #------------- # TraPPE model #------------- pair_coeff 1 1 0.0536 2.800 # O=[C]=O pair_coeff 2 2 0.1569 3.050 # [O]=C=O bond_coeff 1 0 1.16 # [O=C]=O angle_coeff 1 0 180 # [O=C=O] #------------------- # Masses and charges #------------------- mass 1 12.0107 # O=[C]=O mass 2 15.9994 # [O]=C=O #------------ # MD settings #------------ group co2 type 1 2 81 atoms in group co2 neighbor 3.0 bin neigh_modify every 1 delay 0 check yes run_style verlet #---------------- # NVE simulations #---------------- fix myrigidnve co2 rigid/nve molecule 27 rigid bodies with 81 atoms #------- # Output #------- dump trjec all atom ${Nf} movie.lammpstrj dump trjec all atom 50 movie.lammpstrj compute 1 co2 bond/local dist compute 2 co2 angle/local theta compute 3 all reduce ave c_1 compute 4 all reduce ave c_2 thermo_style custom step pe ke etotal press c_3 c_4 thermo ${Nf} thermo 50 variable Temperature equal temp variable Density equal density variable Pressure equal press variable volume equal vol fix 1 all ave/time 4 25 100 v_Temperature v_Density v_Pressure v_volume file thermo.out format %10.6g #-------------------- # Run (Initialization) #-------------------- # initialize to imposed temperature velocity all create ${Temp} 54654 velocity all create 323 54654 WARNING: Cannot count rigid body degrees-of-freedom before bodies are fully initialized (../fix_rigid.cpp:1228) run 0 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 binsize = 8.5, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 0 -15.636999 46.479039 30.84204 18896.343 1.16 180 Loop time of 2.2395e-06 on 4 procs for 0 steps with 81 atoms 89.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.24e-06 | | |100.00 Nlocal: 20.25 ave 25 max 16 min Histogram: 1 0 0 0 2 0 0 0 0 1 Nghost: 1957.75 ave 1983 max 1934 min Histogram: 1 0 0 0 2 0 0 0 0 1 Neighs: 5076.25 ave 5490 max 4416 min Histogram: 1 0 0 0 0 1 0 0 0 2 Total # of neighbors = 20305 Ave neighs/atom = 250.67901 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 velocity all scale ${Temp} velocity all scale 323 WARNING: Changing velocities of atoms in rigid bodies. This has no effect unless rigid bodies are rebuild (../velocity.cpp:72) velocity all zero linear # set box momentum to zero WARNING: Changing velocities of atoms in rigid bodies. This has no effect unless rigid bodies are rebuild (../velocity.cpp:72) timestep 0.0001 run ${Ninve} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 0 -15.636999 42.363272 26.726274 1410.9816 1.16 180 50 -15.636988 42.363265 26.726277 1020.5577 1.16 180 100 -15.636963 42.363257 26.726294 1020.5603 1.16 180 150 -15.636954 42.36325 26.726296 1020.5625 1.16 180 200 -15.636933 42.363243 26.72631 1020.565 1.16 180 250 -15.636919 42.363235 26.726316 1020.5672 1.16 180 300 -15.636896 42.363228 26.726332 1020.5698 1.16 180 350 -15.636887 42.36322 26.726333 1020.5719 1.16 180 400 -15.636871 42.363213 26.726342 1020.5743 1.16 180 450 -15.636857 42.363206 26.726349 1020.5766 1.16 180 500 -15.636835 42.363198 26.726363 1020.5791 1.16 180 Loop time of 0.0400385 on 4 procs for 500 steps with 81 atoms Performance: 0.108 ns/day, 222.436 hours/ns, 12487.993 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011408 | 0.013702 | 0.015332 | 1.2 | 34.22 Bond | 9.4494e-05 | 0.00016727 | 0.00027338 | 0.0 | 0.42 Kspace | 0.0065017 | 0.0088013 | 0.01166 | 2.0 | 21.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012237 | 0.01281 | 0.013462 | 0.4 | 31.99 Output | 0.00029096 | 0.00032023 | 0.00033225 | 0.0 | 0.80 Modify | 0.0036316 | 0.0037109 | 0.0037732 | 0.1 | 9.27 Other | | 0.0005269 | | | 1.32 Nlocal: 20.25 ave 25 max 16 min Histogram: 1 0 0 0 2 0 0 0 0 1 Nghost: 1957.75 ave 1983 max 1934 min Histogram: 1 0 0 0 2 0 0 0 0 1 Neighs: 5076.25 ave 5490 max 4416 min Histogram: 1 0 0 0 0 1 0 0 0 2 Total # of neighbors = 20305 Ave neighs/atom = 250.67901 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 timestep 0.001 run ${Ninve} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 500 -15.636835 42.363198 26.726363 978.16641 1.16 180 550 -15.636692 42.363127 26.726435 1020.6021 1.16 180 600 -15.636599 42.363057 26.726458 1020.6259 1.16 180 650 -15.636482 42.362989 26.726507 1020.6483 1.16 180 700 -15.636379 42.362924 26.726545 1020.6703 1.16 180 750 -15.636286 42.362861 26.726575 1020.692 1.16 180 800 -15.636243 42.362799 26.726556 1020.7141 1.16 180 850 -15.636166 42.36274 26.726574 1020.7353 1.16 180 900 -15.636099 42.362683 26.726584 1020.7561 1.16 180 950 -15.636039 42.362628 26.726589 1020.7767 1.16 180 1000 -15.635986 42.362575 26.726589 1020.7971 1.16 180 Loop time of 0.0410743 on 4 procs for 500 steps with 81 atoms Performance: 1.052 ns/day, 22.819 hours/ns, 12173.074 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009706 | 0.013891 | 0.017138 | 2.4 | 33.82 Bond | 0.00013342 | 0.00016623 | 0.00019529 | 0.0 | 0.40 Kspace | 0.0069733 | 0.010654 | 0.01495 | 2.8 | 25.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011641 | 0.01186 | 0.012319 | 0.2 | 28.87 Output | 0.00025704 | 0.00028548 | 0.00029521 | 0.0 | 0.70 Modify | 0.0036796 | 0.0037075 | 0.0037425 | 0.0 | 9.03 Other | | 0.0005105 | | | 1.24 Nlocal: 20.25 ave 22 max 18 min Histogram: 1 0 0 0 0 1 0 1 0 1 Nghost: 1957.75 ave 1981 max 1938 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 5076.25 ave 6064 max 3627 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 20305 Ave neighs/atom = 250.67901 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 timestep 0.01 run ${Ninve} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 1000 -15.635986 42.362575 26.726589 983.16812 1.16 180 1050 -15.635527 42.362159 26.726632 1020.9943 1.16 180 1100 -15.635269 42.361942 26.726673 1021.1886 1.16 180 1150 -15.635218 42.361921 26.726703 1021.3616 1.16 180 1200 -15.635692 42.362092 26.726399 1021.4989 1.16 180 1250 -15.636057 42.362452 26.726394 1021.6545 1.16 180 1300 -15.636629 42.363 26.726371 1021.7998 1.16 180 1350 -15.637265 42.363738 26.726473 1021.9505 1.16 180 1400 -15.638063 42.364668 26.726605 1022.0837 1.16 180 1450 -15.639366 42.365793 26.726427 1022.178 1.16 180 1500 -15.640721 42.367117 26.726397 1022.2893 1.16 180 Loop time of 0.041034 on 4 procs for 500 steps with 81 atoms Performance: 10.528 ns/day, 2.280 hours/ns, 12185.024 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0092102 | 0.013886 | 0.016954 | 2.6 | 33.84 Bond | 0.00013424 | 0.00016598 | 0.0001935 | 0.0 | 0.40 Kspace | 0.007004 | 0.010431 | 0.014999 | 3.0 | 25.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01177 | 0.012051 | 0.012446 | 0.2 | 29.37 Output | 0.00025487 | 0.00028237 | 0.00029171 | 0.0 | 0.69 Modify | 0.0036793 | 0.0037121 | 0.0037565 | 0.0 | 9.05 Other | | 0.0005063 | | | 1.23 Nlocal: 20.25 ave 23 max 18 min Histogram: 1 0 0 0 2 0 0 0 0 1 Nghost: 1957.75 ave 1981 max 1939 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 5077.5 ave 6135 max 3461 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 20310 Ave neighs/atom = 250.74074 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 timestep 0.1 run ${Ninve} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 1500 -15.640721 42.367117 26.726397 1031.973 1.16 180 1550 -15.66671 42.393145 26.726434 1022.3744 1.16 180 1600 -15.725329 42.451901 26.726572 1019.2622 1.16 180 1650 -15.83519 42.562025 26.726835 1010.0272 1.16 180 1700 -16.018485 42.745081 26.726596 991.27873 1.16 180 1750 -16.294435 43.021441 26.727006 960.05068 1.16 180 1800 -16.67947 43.407069 26.727599 913.96095 1.16 180 1850 -17.183508 43.911517 26.728009 851.79176 1.16 180 1900 -17.809582 44.536965 26.727383 773.42442 1.16 180 1950 -18.550682 45.278093 26.727411 680.23791 1.16 180 2000 -19.395368 46.122588 26.727221 574.50261 1.16 180 Loop time of 0.0412119 on 4 procs for 500 steps with 81 atoms Performance: 104.824 ns/day, 0.229 hours/ns, 12132.413 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0092423 | 0.013953 | 0.01714 | 2.7 | 33.86 Bond | 0.00013345 | 0.00016446 | 0.00019037 | 0.0 | 0.40 Kspace | 0.0070098 | 0.010548 | 0.015147 | 3.1 | 25.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011789 | 0.012056 | 0.012442 | 0.2 | 29.25 Output | 0.00025425 | 0.00027932 | 0.00028812 | 0.0 | 0.68 Modify | 0.0036765 | 0.0037088 | 0.0037521 | 0.0 | 9.00 Other | | 0.0005027 | | | 1.22 Nlocal: 20.25 ave 23 max 18 min Histogram: 1 0 0 0 2 0 0 0 0 1 Nghost: 1957.75 ave 1981 max 1939 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 5079.5 ave 6135 max 3462 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 20318 Ave neighs/atom = 250.83951 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 timestep 0.2 run ${Ninve} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 2000 -19.395368 46.122588 26.727221 1510.5349 1.16 180 2050 -21.316042 48.043854 26.727812 338.99968 1.16 180 2100 -23.382187 50.110247 26.72806 95.552806 1.16 180 2150 -25.38934 52.117918 26.728578 -126.04852 1.16 180 2200 -27.176738 53.904375 26.727637 -306.13709 1.16 180 2250 -28.6483 55.375789 26.727489 -436.82968 1.16 180 2300 -29.773975 56.501662 26.727687 -519.94779 1.16 180 2350 -30.564132 57.292281 26.728148 -561.735 1.16 180 2400 -31.048051 57.776185 26.728135 -568.69389 1.16 180 2450 -31.261804 57.989738 26.727934 -545.94367 1.16 180 2500 -31.257864 57.985141 26.727277 -498.93141 1.16 180 Loop time of 0.0417986 on 4 procs for 500 steps with 81 atoms Performance: 206.706 ns/day, 0.116 hours/ns, 11962.137 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009413 | 0.014235 | 0.017775 | 2.7 | 34.06 Bond | 0.00013307 | 0.00016513 | 0.00019246 | 0.0 | 0.40 Kspace | 0.0069521 | 0.010856 | 0.015579 | 3.1 | 25.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011774 | 0.01204 | 0.012447 | 0.2 | 28.80 Output | 0.00025287 | 0.00027865 | 0.00028767 | 0.0 | 0.67 Modify | 0.0036817 | 0.0037203 | 0.0037702 | 0.1 | 8.90 Other | | 0.0005036 | | | 1.20 Nlocal: 20.25 ave 23 max 18 min Histogram: 1 0 0 0 2 0 0 0 0 1 Nghost: 1956.5 ave 1981 max 1936 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 5073 ave 6097 max 3472 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 20292 Ave neighs/atom = 250.51852 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 timestep 0.25 run ${Ninve} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 2500 -31.257864 57.985141 26.727277 -214.84921 1.16 180 2550 -31.093232 57.818823 26.725591 -422.59215 1.16 180 2600 -31.017209 57.743625 26.726415 -360.73123 1.16 180 2650 -31.263578 57.989711 26.726133 -344.39908 1.16 180 2700 -31.794812 58.520763 26.725951 -365.91991 1.16 180 2750 -32.397106 59.122564 26.725458 -394.72695 1.16 180 2800 -32.880152 59.607009 26.726858 -408.71947 1.16 180 2850 -33.121925 59.848632 26.726707 -397.91161 1.16 180 2900 -33.025348 59.751926 26.726578 -355.16253 1.16 180 2950 -32.562959 59.289862 26.726903 -278.3157 1.16 180 3000 -31.90565 58.631761 26.726111 -182.65705 1.16 180 Loop time of 0.0428578 on 4 procs for 500 steps with 81 atoms Performance: 251.996 ns/day, 0.095 hours/ns, 11666.482 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010865 | 0.014272 | 0.017582 | 2.0 | 33.30 Bond | 0.00013587 | 0.0001663 | 0.00019454 | 0.0 | 0.39 Kspace | 0.0084301 | 0.011256 | 0.014875 | 2.2 | 26.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012066 | 0.01261 | 0.013599 | 0.5 | 29.42 Output | 0.00025975 | 0.00028135 | 0.00028896 | 0.0 | 0.66 Modify | 0.0036779 | 0.0037414 | 0.0038211 | 0.1 | 8.73 Other | | 0.0005305 | | | 1.24 Nlocal: 20.25 ave 24 max 14 min Histogram: 1 0 0 0 0 0 0 1 1 1 Nghost: 2035.5 ave 2043 max 2015 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 5045.75 ave 6334 max 3944 min Histogram: 1 0 0 1 1 0 0 0 0 1 Total # of neighbors = 20183 Ave neighs/atom = 249.17284 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 timestep 0.5 run ${Ninve} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 3000 -31.90565 58.631761 26.726111 280.34081 1.16 180 3050 -31.406524 58.129398 26.722874 -71.470762 1.16 180 3100 -32.176518 58.896931 26.720413 -97.507634 1.16 180 3150 -32.402921 59.122699 26.719778 -42.2175 1.16 180 3200 -31.510025 58.230565 26.72054 205.57852 1.16 180 3250 -31.718918 58.438916 26.719999 353.03256 1.16 180 3300 -33.136589 59.856555 26.719966 345.82762 1.16 180 3350 -35.548414 62.269132 26.720718 181.00721 1.16 180 3400 -37.721471 64.445331 26.723859 65.785969 1.16 180 3450 -37.59347 64.31764 26.72417 216.21447 1.16 180 3500 -37.264895 63.988332 26.723437 375.30918 1.16 180 Loop time of 0.0451429 on 4 procs for 500 steps with 81 atoms Performance: 478.481 ns/day, 0.050 hours/ns, 11075.948 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010509 | 0.014953 | 0.018414 | 2.7 | 33.12 Bond | 0.00013532 | 0.00016645 | 0.00020495 | 0.0 | 0.37 Kspace | 0.0081568 | 0.012201 | 0.016043 | 3.0 | 27.03 Neigh | 0.00030483 | 0.00030757 | 0.00031029 | 0.0 | 0.68 Comm | 0.012142 | 0.012918 | 0.013544 | 0.5 | 28.62 Output | 0.00029192 | 0.00031938 | 0.00033067 | 0.0 | 0.71 Modify | 0.0036839 | 0.0037366 | 0.0037767 | 0.1 | 8.28 Other | | 0.0005408 | | | 1.20 Nlocal: 20.25 ave 27 max 14 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 2031 ave 2121 max 1929 min Histogram: 1 0 0 1 0 0 0 1 0 1 Neighs: 5002.5 ave 7239 max 3555 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 20010 Ave neighs/atom = 247.03704 Ave special neighs/atom = 2 Neighbor list builds = 2 Dangerous builds = 0 timestep 1.0 run ${Ninve} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 3500 -37.264895 63.988332 26.723437 498.15099 1.16 180 3550 -32.449424 59.172868 26.723445 942.83861 1.16 180 3600 -34.665662 61.387513 26.721851 544.24161 1.16 180 3650 -32.768251 59.490213 26.721962 757.24431 1.16 180 3700 -34.47594 61.199934 26.723994 463.84332 1.16 180 3750 -31.89819 58.621091 26.722902 803.08674 1.16 180 3800 -35.201145 61.922443 26.721298 396.87714 1.16 180 3850 -36.276714 62.999862 26.723149 287.67903 1.16 180 3900 -31.842118 58.564839 26.722721 943.88999 1.16 180 3950 -32.868229 59.590145 26.721916 1109.7799 1.16 180 4000 -32.064211 58.785725 26.721513 1198.7512 1.16 180 Loop time of 0.0454037 on 4 procs for 500 steps with 81 atoms Performance: 951.464 ns/day, 0.025 hours/ns, 11012.314 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012309 | 0.015086 | 0.01884 | 2.3 | 33.23 Bond | 0.00014184 | 0.00016621 | 0.00020169 | 0.0 | 0.37 Kspace | 0.0090733 | 0.012266 | 0.015212 | 2.5 | 27.01 Neigh | 0.00053237 | 0.00053338 | 0.00053442 | 0.0 | 1.17 Comm | 0.012178 | 0.012758 | 0.013368 | 0.4 | 28.10 Output | 0.00028342 | 0.00031137 | 0.000321 | 0.0 | 0.69 Modify | 0.0036849 | 0.0037448 | 0.0037858 | 0.1 | 8.25 Other | | 0.0005386 | | | 1.19 Nlocal: 20.25 ave 22 max 18 min Histogram: 1 0 0 0 0 1 0 1 0 1 Nghost: 1999.5 ave 2068 max 1936 min Histogram: 1 0 0 1 0 1 0 0 0 1 Neighs: 5005 ave 6378 max 3679 min Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 20020 Ave neighs/atom = 247.16049 Ave special neighs/atom = 2 Neighbor list builds = 4 Dangerous builds = 0 #----------------- # Run (Production) #----------------- timestep 1.0 run ${Npnve} run 1000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 4000 -32.064211 58.785725 26.721513 489.35191 1.16 180 4050 -38.212346 64.935692 26.723345 350.3185 1.16 180 4100 -35.985989 62.709401 26.723411 538.76755 1.16 180 4150 -31.150853 57.873682 26.722829 1020.0088 1.16 180 4200 -36.659612 63.380587 26.720975 147.78506 1.16 180 4250 -37.553225 64.275424 26.722199 30.144996 1.16 180 4300 -37.22992 63.953187 26.723267 96.992979 1.16 180 4350 -33.464676 60.191456 26.72678 336.50952 1.16 180 4400 -35.410495 62.136719 26.726224 -58.020238 1.16 180 4450 -36.505149 63.22815 26.723001 -51.624221 1.16 180 4500 -36.865585 63.588396 26.722811 221.94658 1.16 180 4550 -31.256536 57.981665 26.725129 1207.3767 1.16 180 4600 -36.381326 63.106878 26.725552 885.74958 1.16 180 4650 -40.133848 66.859516 26.725668 253.1115 1.16 180 4700 -39.841737 66.570647 26.72891 -113.32417 1.16 180 4750 -32.75499 59.483241 26.728251 345.15232 1.16 180 4800 -32.34336 59.069449 26.726089 426.03884 1.16 180 4850 -28.89064 55.613652 26.723012 1019.5294 1.16 180 4900 -31.421436 58.143223 26.721787 767.30539 1.16 180 4950 -34.75148 61.476289 26.72481 129.02696 1.16 180 5000 -34.186652 60.909644 26.722992 -42.084835 1.16 180 Loop time of 0.100637 on 4 procs for 1000 steps with 81 atoms Performance: 858.528 ns/day, 0.028 hours/ns, 9936.672 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019131 | 0.030624 | 0.047922 | 6.3 | 30.43 Bond | 0.00022417 | 0.00033361 | 0.00038717 | 0.0 | 0.33 Kspace | 0.016626 | 0.033146 | 0.042816 | 5.8 | 32.94 Neigh | 0.0012673 | 0.0012691 | 0.0012699 | 0.0 | 1.26 Comm | 0.025152 | 0.025986 | 0.027767 | 0.7 | 25.82 Output | 0.00055475 | 0.00060518 | 0.00062242 | 0.0 | 0.60 Modify | 0.0074773 | 0.0075838 | 0.0077746 | 0.1 | 7.54 Other | | 0.001089 | | | 1.08 Nlocal: 20.25 ave 25 max 13 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 2054.75 ave 2081 max 2026 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 5016.75 ave 8120 max 3011 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 20067 Ave neighs/atom = 247.74074 Ave special neighs/atom = 2 Neighbor list builds = 9 Dangerous builds = 0 write_restart restart.equil.nve System init for write_restart ... Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule #---- # NVT #---- unfix myrigidnve fix myrigidnvt co2 rigid/nvt molecule temp ${Temp} ${Temp} 100 fix myrigidnvt co2 rigid/nvt molecule temp 323 ${Temp} 100 fix myrigidnvt co2 rigid/nvt molecule temp 323 323 100 27 rigid bodies with 81 atoms run ${Ninvt} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 5000 -34.186652 60.909644 26.722992 254.35986 1.16 180 5050 -32.969429 54.311637 21.342207 35.01312 1.16 180 5100 -35.062202 45.884005 10.821803 -241.72601 1.16 180 5150 -37.195025 41.431351 4.2363259 -322.02348 1.16 180 5200 -36.104718 38.210244 2.105526 -32.281503 1.16 180 5250 -35.019352 37.391949 2.3725962 161.09567 1.16 180 5300 -38.301153 43.06255 4.7613966 -246.77984 1.16 180 5350 -37.412489 45.062211 7.6497216 -168.09684 1.16 180 5400 -35.582493 46.197155 10.614662 33.516049 1.16 180 5450 -36.09445 49.159906 13.065456 -28.72131 1.16 180 5500 -36.496771 48.320844 11.824074 -118.45138 1.16 180 Loop time of 0.0521541 on 4 procs for 500 steps with 81 atoms Performance: 828.315 ns/day, 0.029 hours/ns, 9586.975 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097131 | 0.015464 | 0.025504 | 4.9 | 29.65 Bond | 0.00013225 | 0.00016653 | 0.00018929 | 0.0 | 0.32 Kspace | 0.0084913 | 0.01807 | 0.023827 | 4.3 | 34.65 Neigh | 0.00056358 | 0.0005665 | 0.0005695 | 0.0 | 1.09 Comm | 0.01229 | 0.01272 | 0.013137 | 0.3 | 24.39 Output | 0.00027117 | 0.00029363 | 0.00030138 | 0.0 | 0.56 Modify | 0.0043245 | 0.004354 | 0.0044092 | 0.1 | 8.35 Other | | 0.0005196 | | | 1.00 Nlocal: 20.25 ave 21 max 20 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 2054.5 ave 2120 max 1991 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 4993.75 ave 6337 max 3343 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 19975 Ave neighs/atom = 246.60494 Ave special neighs/atom = 2 Neighbor list builds = 4 Dangerous builds = 0 run ${Npnvt} run 1000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 5500 -36.496771 48.320844 11.824074 714.83392 1.16 180 5550 -34.370585 39.951074 5.5804889 163.7291 1.16 180 5600 -37.724015 36.001872 -1.722143 -184.14037 1.16 180 5650 -41.597643 35.406705 -6.1909377 -537.2917 1.16 180 5700 -43.76918 37.35582 -6.4133598 -472.13842 1.16 180 5750 -38.470781 36.96297 -1.5078117 475.83711 1.16 180 5800 -38.246565 44.917837 6.6712722 292.13905 1.16 180 5850 -35.464947 46.143479 10.678531 397.74424 1.16 180 5900 -39.177491 51.295233 12.117742 -196.38729 1.16 180 5950 -39.003286 48.317861 9.3145745 -121.63445 1.16 180 6000 -40.350057 44.367733 4.0176761 -51.340385 1.16 180 6050 -35.173686 36.785723 1.6120374 814.88169 1.16 180 6100 -40.504339 44.341418 3.8370792 239.74006 1.16 180 6150 -42.553463 50.338903 7.7854392 38.299826 1.16 180 6200 -40.045919 49.022525 8.9766068 351.68743 1.16 180 6250 -40.273886 45.530436 5.2565504 291.06376 1.16 180 6300 -35.564255 36.773009 1.2087539 524.99348 1.16 180 6350 -36.024963 39.869522 3.8445588 250.89425 1.16 180 6400 -36.083171 41.978276 5.8951049 253.03746 1.16 180 6450 -36.529237 44.242224 7.7129869 304.98721 1.16 180 6500 -37.19473 46.982059 9.787329 400.23105 1.16 180 Loop time of 0.0907357 on 4 procs for 1000 steps with 81 atoms Performance: 952.216 ns/day, 0.025 hours/ns, 11021.018 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019878 | 0.03019 | 0.035448 | 3.6 | 33.27 Bond | 0.00028178 | 0.00033062 | 0.0003706 | 0.0 | 0.36 Kspace | 0.016672 | 0.022892 | 0.033136 | 4.2 | 25.23 Neigh | 0.000705 | 0.00070672 | 0.00070846 | 0.0 | 0.78 Comm | 0.025177 | 0.026297 | 0.027385 | 0.5 | 28.98 Output | 0.00051975 | 0.00057359 | 0.0005925 | 0.0 | 0.63 Modify | 0.0086387 | 0.0086957 | 0.0087751 | 0.1 | 9.58 Other | | 0.001049 | | | 1.16 Nlocal: 20.25 ave 25 max 16 min Histogram: 1 0 1 0 0 0 1 0 0 1 Nghost: 2078.75 ave 2091 max 2057 min Histogram: 1 0 0 0 0 1 0 0 0 2 Neighs: 5003 ave 6119 max 3102 min Histogram: 1 0 0 0 0 0 0 2 0 1 Total # of neighbors = 20012 Ave neighs/atom = 247.06173 Ave special neighs/atom = 2 Neighbor list builds = 6 Dangerous builds = 0 write_restart restart.equil.nvt System init for write_restart ... Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule #---- # NPT #---- unfix myrigidnvt fix myrigidnpt co2 rigid/npt molecule temp ${Temp} ${Temp} 100 iso ${Pres} ${Pres} 1000 fix myrigidnpt co2 rigid/npt molecule temp 323 ${Temp} 100 iso ${Pres} ${Pres} 1000 fix myrigidnpt co2 rigid/npt molecule temp 323 323 100 iso ${Pres} ${Pres} 1000 fix myrigidnpt co2 rigid/npt molecule temp 323 323 100 iso 98.69 ${Pres} 1000 fix myrigidnpt co2 rigid/npt molecule temp 323 323 100 iso 98.69 98.69 1000 27 rigid bodies with 81 atoms run ${Ninpt} run 500 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22494649 estimated absolute RMS force accuracy = 0.00033216843 estimated relative force accuracy = 1.0003154e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 6500 -37.19473 46.982059 9.787329 283.78836 1.16 180 6550 -38.115897 46.789935 8.6740384 295.43816 1.1600018 180 6600 -39.143324 44.062163 4.9188396 166.24074 1.1600029 180 6650 -40.692315 39.803225 -0.88908973 40.24214 1.1600027 180 6700 -35.408221 32.549478 -2.8587424 651.28026 1.160005 180 6750 -39.321754 40.650213 1.3284587 227.80251 1.1600072 180 6800 -42.184302 48.910606 6.7263046 -246.43573 1.1600066 180 6850 -40.299391 49.141077 8.841686 -8.8786497 1.1600045 180 6900 -35.358494 43.155587 7.797093 592.61045 1.1600063 180 6950 -36.44081 42.68283 6.24202 506.3528 1.1600107 180 7000 -40.250877 44.358094 4.1072166 -159.30013 1.1600116 180 Loop time of 0.0499398 on 4 procs for 500 steps with 81 atoms Performance: 865.041 ns/day, 0.028 hours/ns, 10012.052 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01384 | 0.016957 | 0.020058 | 2.2 | 33.96 Bond | 0.00015151 | 0.00018899 | 0.00022492 | 0.0 | 0.38 Kspace | 0.008645 | 0.011899 | 0.015319 | 2.6 | 23.83 Neigh | 0.00034492 | 0.0003451 | 0.00034537 | 0.0 | 0.69 Comm | 0.012423 | 0.013142 | 0.013648 | 0.4 | 26.32 Output | 0.00027929 | 0.00030894 | 0.00031913 | 0.0 | 0.62 Modify | 0.0064641 | 0.0065604 | 0.0066336 | 0.1 | 13.14 Other | | 0.0005378 | | | 1.08 Nlocal: 20.25 ave 26 max 15 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1992.75 ave 2039 max 1943 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 4953.75 ave 6529 max 3806 min Histogram: 1 0 1 0 1 0 0 0 0 1 Total # of neighbors = 19815 Ave neighs/atom = 244.62963 Ave special neighs/atom = 2 Neighbor list builds = 3 Dangerous builds = 0 run ${Npnpt} run 1000 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22486712 estimated absolute RMS force accuracy = 0.00033218097 estimated relative force accuracy = 1.0003531e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.25 | 16.45 Mbytes Step PotEng KinEng TotEng Press c_3 c_4 7000 -40.250865 44.358094 4.1072284 136.19696 1.1600116 180 7050 -38.934072 40.414165 1.4800928 -311.21512 1.1600204 180 7100 -38.598294 41.069244 2.47095 -431.15135 1.1600169 180 7150 -36.577279 40.941832 4.3645529 -125.59533 1.1600132 180 7200 -32.657502 37.663552 5.0060499 369.7906 1.1600139 180 7250 -33.958306 39.985573 6.0272679 153.36592 1.1600159 180 7300 -36.440121 43.081258 6.6411363 -186.54404 1.1600149 180 7350 -33.031718 39.280142 6.248424 347.03317 1.1600139 180 7400 -31.147968 37.839701 6.6917325 684.90705 1.1600187 180 7450 -33.642291 43.416311 9.7740198 439.3339 1.1600219 180 7500 -34.464934 49.340225 14.875291 466.52828 1.1600259 180 7550 -32.993567 52.025851 19.032284 648.4255 1.1600294 180 7600 -34.583786 52.405573 17.821787 335.97311 1.160033 180 7650 -35.152191 45.398002 10.245811 195.46688 1.1600344 180 7700 -37.372208 40.196291 2.8240838 -67.89071 1.1600347 180 7750 -40.401571 40.095076 -0.30649469 -289.09371 1.1600324 180 7800 -42.305899 42.69001 0.38411054 -299.85472 1.1600291 180 7850 -39.305307 43.313426 4.008119 163.21676 1.1600272 180 7900 -34.331924 40.802872 6.4709479 641.88963 1.160031 180 7950 -36.807507 45.32043 8.5129232 169.19229 1.1600337 180 8000 -35.490404 45.5425 10.052095 104.66225 1.1600341 180 Loop time of 0.0961077 on 4 procs for 1000 steps with 81 atoms Performance: 898.991 ns/day, 0.027 hours/ns, 10404.992 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026811 | 0.032822 | 0.03781 | 2.3 | 34.15 Bond | 0.00028861 | 0.00037345 | 0.00044036 | 0.0 | 0.39 Kspace | 0.016185 | 0.022268 | 0.029085 | 3.2 | 23.17 Neigh | 0.00085158 | 0.00085425 | 0.00085692 | 0.0 | 0.89 Comm | 0.02434 | 0.0251 | 0.026195 | 0.4 | 26.12 Output | 0.00055004 | 0.00060363 | 0.00062204 | 0.0 | 0.63 Modify | 0.012893 | 0.013008 | 0.013075 | 0.1 | 13.53 Other | | 0.001079 | | | 1.12 Nlocal: 20.25 ave 24 max 16 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 1837.25 ave 1872 max 1805 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 4605.25 ave 5823 max 3639 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 18421 Ave neighs/atom = 227.41975 Ave special neighs/atom = 2 Neighbor list builds = 7 Dangerous builds = 0 write_restart restart.equil.npt System init for write_restart ... Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.22449098 estimated absolute RMS force accuracy = 0.00033229897 estimated relative force accuracy = 1.0007085e-06 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:00